Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_n-hexane.com Output=isavuconazole_2113413_wB97XD_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-129274.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= 129276. 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 30-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=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00479 SCF Done: E(RwB97XD) = -1754.30292606 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09704 -24.85826 -24.84615 -19.30822 -14.56595 Alpha occ. eigenvalues -- -14.50341 -14.47055 -14.46083 -14.45838 -10.41697 Alpha occ. eigenvalues -- -10.41109 -10.40071 -10.39301 -10.38563 -10.37936 Alpha occ. eigenvalues -- -10.36661 -10.36606 -10.36186 -10.35617 -10.35360 Alpha occ. eigenvalues -- -10.34689 -10.34669 -10.34201 -10.33975 -10.33248 Alpha occ. eigenvalues -- -10.33092 -10.32886 -10.32602 -10.32044 -10.29753 Alpha occ. eigenvalues -- -8.11568 -6.06489 -6.06107 -6.05798 -1.34355 Alpha occ. eigenvalues -- -1.33606 -1.21106 -1.17719 -1.09106 -1.03027 Alpha occ. eigenvalues -- -1.01447 -1.01315 -0.98486 -0.96781 -0.95426 Alpha occ. eigenvalues -- -0.91770 -0.91090 -0.87086 -0.86854 -0.86103 Alpha occ. eigenvalues -- -0.85423 -0.82296 -0.76338 -0.74870 -0.74404 Alpha occ. eigenvalues -- -0.72671 -0.72360 -0.71787 -0.70936 -0.68061 Alpha occ. eigenvalues -- -0.66684 -0.65724 -0.65635 -0.64734 -0.63483 Alpha occ. eigenvalues -- -0.63176 -0.61447 -0.60606 -0.59069 -0.58587 Alpha occ. eigenvalues -- -0.57839 -0.56913 -0.56313 -0.56018 -0.55585 Alpha occ. eigenvalues -- -0.54608 -0.53898 -0.53470 -0.52948 -0.52910 Alpha occ. eigenvalues -- -0.52574 -0.51521 -0.50886 -0.49827 -0.49776 Alpha occ. eigenvalues -- -0.49403 -0.47795 -0.46918 -0.46830 -0.46022 Alpha occ. eigenvalues -- -0.45892 -0.45173 -0.44534 -0.43974 -0.41998 Alpha occ. eigenvalues -- -0.41817 -0.41281 -0.39071 -0.38342 -0.38196 Alpha occ. eigenvalues -- -0.37752 -0.37019 -0.36660 -0.35697 -0.35163 Alpha occ. eigenvalues -- -0.33105 -0.31110 -0.29497 Alpha virt. eigenvalues -- -0.03507 -0.00213 0.03199 0.05052 0.06041 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15265 1.17522 1.18785 1.18840 1.19199 Alpha virt. eigenvalues -- 1.21776 1.22638 1.23143 1.25021 1.26262 Alpha virt. eigenvalues -- 1.27094 1.27663 1.28611 1.28767 1.30286 Alpha virt. eigenvalues -- 1.31007 1.31528 1.32163 1.33213 1.35228 Alpha virt. eigenvalues -- 1.36605 1.37347 1.39252 1.39715 1.40016 Alpha virt. eigenvalues -- 1.41256 1.42547 1.42689 1.43091 1.44064 Alpha virt. eigenvalues -- 1.45143 1.45432 1.45851 1.46002 1.47557 Alpha virt. eigenvalues -- 1.47879 1.49077 1.49509 1.50178 1.50903 Alpha virt. eigenvalues -- 1.51324 1.52779 1.53474 1.55094 1.56122 Alpha virt. eigenvalues -- 1.56673 1.57758 1.59126 1.59448 1.60229 Alpha virt. eigenvalues -- 1.60621 1.60906 1.61624 1.62861 1.64293 Alpha virt. eigenvalues -- 1.66052 1.69205 1.70752 1.72717 1.73514 Alpha virt. eigenvalues -- 1.73622 1.74643 1.76411 1.79005 1.79762 Alpha virt. eigenvalues -- 1.80022 1.81334 1.83009 1.83728 1.85241 Alpha virt. eigenvalues -- 1.85880 1.86573 1.87996 1.88246 1.88526 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2.54948 Alpha virt. eigenvalues -- 2.55462 2.56332 2.57002 2.57587 2.57826 Alpha virt. eigenvalues -- 2.58442 2.61014 2.61401 2.61877 2.64107 Alpha virt. eigenvalues -- 2.64829 2.65732 2.66849 2.67198 2.67328 Alpha virt. eigenvalues -- 2.67742 2.68765 2.69958 2.70179 2.70710 Alpha virt. eigenvalues -- 2.71739 2.72070 2.73040 2.74765 2.75251 Alpha virt. eigenvalues -- 2.75511 2.76728 2.77881 2.78195 2.81350 Alpha virt. eigenvalues -- 2.82083 2.83755 2.85105 2.85777 2.87195 Alpha virt. eigenvalues -- 2.88570 2.91340 2.91611 2.92187 2.93705 Alpha virt. eigenvalues -- 2.94229 2.95275 2.97084 2.98156 3.00661 Alpha virt. eigenvalues -- 3.02916 3.04471 3.05280 3.10232 3.11975 Alpha virt. eigenvalues -- 3.13213 3.13331 3.14054 3.16790 3.18040 Alpha virt. eigenvalues -- 3.20239 3.23925 3.26242 3.27221 3.27827 Alpha virt. eigenvalues -- 3.33675 3.34617 3.35123 3.38019 3.44746 Alpha virt. eigenvalues -- 3.48049 3.49217 3.50669 3.53436 3.55498 Alpha virt. eigenvalues -- 3.57643 3.60305 3.60815 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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 0.011306 -0.000064 0.000002 0.000000 -0.000015 -0.000054 23 C -0.070156 -0.018676 0.000118 0.000004 -0.000225 0.011343 24 C 0.346046 -0.046691 0.006074 0.000462 0.006265 -0.039835 25 C 4.797083 0.550106 -0.028641 -0.020717 -0.032504 0.505317 26 C 0.550106 4.946558 0.511495 -0.041738 -0.046717 -0.062952 27 C -0.028641 0.511495 4.846751 0.545233 -0.030104 -0.045862 28 C -0.020717 -0.041738 0.545233 4.885110 0.541399 -0.039672 29 C -0.032504 -0.046717 -0.030104 0.541399 4.871151 0.491400 30 C 0.505317 -0.062952 -0.045862 -0.039672 0.491400 4.971729 31 C 0.000900 0.004961 -0.038811 0.238000 -0.038772 0.004567 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 -0.005001 0.002406 0.000085 0.000000 0.000002 -0.000198 38 H -0.034160 0.374304 -0.031051 0.003083 0.000499 0.004307 39 H 0.002240 -0.027060 0.380246 -0.036939 0.003545 0.000518 40 H 0.002413 0.000485 0.003606 -0.038066 0.381040 -0.026879 41 H -0.037061 0.004099 0.000446 0.003125 -0.032598 0.378791 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 0.001342 -0.000001 0.003403 2 F -0.000000 -0.000000 -0.000000 -0.001107 0.000458 0.000000 3 F 0.000000 0.000000 0.001621 -0.000009 -0.000008 0.000640 4 O 0.000000 0.000006 0.000000 0.006972 0.000000 0.001404 5 H -0.000000 -0.000030 -0.000013 0.000251 -0.000000 -0.000102 6 N 0.000000 -0.038157 -0.027267 0.000000 0.000000 0.000000 7 N 0.000000 -0.046469 0.002473 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004552 -0.041874 0.000009 -0.000000 0.000098 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000002 -0.000366 10 N 0.904733 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405766 0.005372 -0.000002 -0.000000 0.000000 12 C 0.000000 0.005723 0.395312 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000106 0.001298 0.000224 0.000000 -0.004051 14 C -0.000000 0.000000 -0.000038 -0.003147 -0.000007 -0.026782 15 C 0.000000 0.000000 0.000063 -0.037060 0.000116 -0.020892 16 C 0.000000 0.000000 -0.000001 0.373244 0.002725 0.002200 17 C 0.000000 -0.000000 -0.000000 -0.023398 -0.043240 0.000091 18 C -0.000000 -0.000000 0.000000 0.004633 0.369465 0.000043 19 C -0.000000 0.000000 -0.000000 0.000586 -0.025017 0.000098 20 C 0.000000 0.000000 -0.000018 0.003098 0.003206 -0.007336 21 C -0.000000 0.000000 0.000003 -0.000549 0.000124 0.387306 22 C 0.000000 0.000000 0.000000 0.000951 -0.000008 -0.017920 23 C -0.000000 -0.000000 -0.000000 -0.000074 0.000000 0.000017 24 C -0.000005 0.000000 0.000000 -0.000000 0.000000 0.000419 25 C 0.000900 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004961 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038811 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.238000 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038772 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004567 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.677188 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.497082 -0.000086 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000086 0.470972 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.502739 -0.000085 -0.000105 35 H -0.000000 -0.000000 -0.000000 -0.000085 0.523090 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000105 -0.000002 0.482811 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000192 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004172 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004357 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 0.001165 -0.000011 0.000000 0.001418 43 H -0.000000 -0.000001 -0.000017 -0.000008 -0.000000 0.000599 37 38 39 40 41 42 1 S -0.027178 -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 0.009370 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002727 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000059 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 0.003392 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034554 9 N 0.004028 0.000018 0.000001 -0.000004 0.015815 -0.000003 10 N 0.000000 -0.000000 0.000539 0.000515 -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 -0.002144 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.382464 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026308 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000978 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000194 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 -0.000553 21 C -0.000062 0.000000 0.000000 -0.000000 -0.000029 0.000831 22 C 0.002061 -0.000003 -0.000000 0.000000 -0.000290 0.000235 23 C 0.362731 0.004416 0.000003 0.000001 0.000586 -0.000000 24 C -0.004957 -0.009505 -0.000152 -0.000148 -0.009874 0.000000 25 C -0.005001 -0.034160 0.002240 0.002413 -0.037061 0.000000 26 C 0.002406 0.374304 -0.027060 0.000485 0.004099 -0.000000 27 C 0.000085 -0.031051 0.380246 0.003606 0.000446 -0.000000 28 C 0.000000 0.003083 -0.036939 -0.038066 0.003125 0.000000 29 C 0.000002 0.000499 0.003545 0.381040 -0.032598 -0.000000 30 C -0.000198 0.004307 0.000518 -0.026879 0.378791 -0.000000 31 C 0.000000 -0.000192 -0.004172 -0.004357 -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 0.001165 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 0.001418 37 H 0.478050 0.001977 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001977 0.550268 -0.003848 0.000014 -0.000124 0.000000 39 H -0.000001 -0.003848 0.520729 -0.000124 0.000013 0.000000 40 H 0.000000 0.000014 -0.000124 0.520394 -0.003669 0.000000 41 H -0.000008 -0.000124 0.000013 -0.003669 0.518721 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.507913 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020285 43 1 S 0.000055 2 F -0.000000 3 F 0.000279 4 O 0.000244 5 H 0.000063 6 N -0.000133 7 N 0.000197 8 N -0.041621 9 N -0.000003 10 N 0.000000 11 C 0.000122 12 C 0.000980 13 C 0.387324 14 C -0.041507 15 C 0.005218 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000070 21 C -0.003858 22 C -0.000068 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 -0.000017 34 H -0.000008 35 H -0.000000 36 H 0.000599 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020285 43 H 0.520139 Mulliken charges: 1 1 S 0.323104 2 F -0.293604 3 F -0.288750 4 O -0.571412 5 H 0.364093 6 N -0.487457 7 N -0.332385 8 N -0.265715 9 N -0.484658 10 N -0.487216 11 C 0.213382 12 C 0.272645 13 C -0.108995 14 C 0.312766 15 C -0.131545 16 C -0.148945 17 C 0.338735 18 C -0.174744 19 C -0.119886 20 C 0.339223 21 C -0.167445 22 C 0.095829 23 C -0.391620 24 C 0.261950 25 C 0.071197 26 C -0.155226 27 C -0.119599 28 C 0.054118 29 C -0.115223 30 C -0.144293 31 C 0.256130 32 H 0.171717 33 H 0.191035 34 H 0.171474 35 H 0.169186 36 H 0.196967 37 H 0.186067 38 H 0.140006 39 H 0.164463 40 H 0.164780 41 H 0.162063 42 H 0.175506 43 H 0.192285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323104 2 F -0.293604 3 F -0.288750 4 O -0.207319 6 N -0.487457 7 N -0.332385 8 N -0.265715 9 N -0.484658 10 N -0.487216 11 C 0.385098 12 C 0.463679 13 C 0.258796 14 C 0.312766 15 C -0.131545 16 C 0.022528 17 C 0.338735 18 C -0.005558 19 C -0.119886 20 C 0.339223 21 C 0.029522 22 C 0.095829 23 C -0.205554 24 C 0.261950 25 C 0.071197 26 C -0.015220 27 C 0.044864 28 C 0.054118 29 C 0.049557 30 C 0.017771 31 C 0.256130 Electronic spatial extent (au): = 99988.5485 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9882 Y= -4.1982 Z= -2.9145 Tot= 5.9201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.5255 YY= -235.5543 ZZ= -287.6293 XY= 23.8469 XZ= 29.2482 YZ= -65.3443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 68.7109 YY= -8.3179 ZZ= -60.3929 XY= 23.8469 XZ= 29.2482 YZ= -65.3443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -957.2200 YYY= -4661.8111 ZZZ= -6052.1708 XYY= -177.8304 XXY= -1182.8984 XXZ= -1088.3623 XZZ= -138.3311 YZZ= -2815.2111 YYZ= -2014.1172 XYZ= 273.0745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7453.1476 YYYY= -69702.0989 ZZZZ= -112099.7114 XXXY= -6791.8800 XXXZ= -3862.2956 YYYX= -6560.5177 YYYZ= -36338.5593 ZZZX= -2275.8145 ZZZY= -55892.5159 XXYY= -10557.7162 XXZZ= -12216.0730 YYZZ= -37633.6448 XXYZ= -8226.1921 YYXZ= 830.3500 ZZXY= -271.4092 N-N= 2.860738505755D+03 E-N=-9.827683989207D+03 KE= 1.741409631190D+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 -0.000219477 0.000481866 0.000532543 2 9 -0.000967651 -0.000352520 -0.000317191 3 9 -0.000829354 0.000166810 0.000375200 4 8 0.000223613 -0.000157963 -0.003161014 5 1 -0.000543980 0.000748217 0.002784340 6 7 -0.000246166 -0.000373525 -0.000587986 7 7 0.000347972 0.000574422 -0.000203156 8 7 -0.000173815 0.000153873 -0.001195555 9 7 0.000066113 0.000535586 0.000143119 10 7 -0.000117026 0.000177627 0.000400766 11 6 -0.000954722 -0.001859575 -0.001061269 12 6 0.000503815 0.001442661 0.002443119 13 6 0.000818340 0.000575069 0.000711797 14 6 0.000864343 -0.000930905 0.000524326 15 6 -0.000738145 0.000426232 -0.000638557 16 6 0.000160702 -0.000061307 0.000098289 17 6 0.001265998 0.000699039 0.000484759 18 6 -0.001147713 -0.000733503 0.000433364 19 6 0.000352375 0.001752339 -0.000212942 20 6 0.000820679 -0.001782042 -0.000191711 21 6 0.000764511 0.000186894 0.000114410 22 6 0.000311198 0.000049402 -0.001005241 23 6 -0.000524225 -0.000660006 0.000607120 24 6 -0.000062467 -0.000466089 -0.000247112 25 6 -0.000085848 0.000141412 0.000144154 26 6 -0.000162096 -0.000903680 0.000100902 27 6 -0.000367052 -0.000600908 0.000639333 28 6 0.000148632 -0.000209329 -0.000519032 29 6 0.000192700 0.001146278 0.000161369 30 6 0.000095503 0.000336242 -0.000051814 31 6 0.000211203 -0.000266844 -0.000689426 32 1 0.000025963 0.000084358 0.000288249 33 1 -0.000001490 -0.000468008 0.000180897 34 1 0.000209238 0.000195793 0.000090309 35 1 0.000201937 -0.000125268 -0.000352059 36 1 -0.000115726 -0.000374033 -0.000347159 37 1 0.000293273 0.000205132 -0.000254127 38 1 -0.000011270 0.000516888 0.000166449 39 1 0.000181236 0.000067711 -0.000452970 40 1 0.000021785 -0.000374782 -0.000268553 41 1 -0.000200502 -0.000042998 0.000397919 42 1 -0.000188654 -0.000425417 0.000039124 43 1 -0.000423750 0.000504852 -0.000104987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161014 RMS 0.000705419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002932684 RMS 0.000397159 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=-1.40086485D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01379892 RMS(Int)= 0.00004873 Iteration 2 RMS(Cart)= 0.00009256 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00002 0.00000 -0.00008 -0.00008 3.29422 R2 3.24247 -0.00030 0.00000 -0.00099 -0.00099 3.24148 R3 2.53065 0.00107 0.00000 0.00187 0.00187 2.53253 R4 2.55497 -0.00085 0.00000 -0.00156 -0.00156 2.55342 R5 1.85347 -0.00293 0.00000 -0.00572 -0.00572 1.84775 R6 2.60489 -0.00041 0.00000 -0.00082 -0.00082 2.60407 R7 2.55715 0.00086 0.00000 0.00179 0.00179 2.55894 R8 2.49298 0.00184 0.00000 0.00308 0.00308 2.49606 R9 2.56096 0.00036 0.00000 0.00045 0.00045 2.56141 R10 2.49712 -0.00025 0.00000 -0.00041 -0.00041 2.49671 R11 2.53803 -0.00114 0.00000 -0.00213 -0.00213 2.53590 R12 2.74362 0.00015 0.00000 0.00041 0.00041 2.74403 R13 2.45741 0.00053 0.00000 0.00084 0.00084 2.45825 R14 2.60032 0.00077 0.00000 0.00161 0.00161 2.60193 R15 2.19078 0.00045 0.00000 0.00035 0.00035 2.19114 R16 2.04202 -0.00027 0.00000 -0.00074 -0.00074 2.04128 R17 2.04113 -0.00037 0.00000 -0.00102 -0.00102 2.04011 R18 2.86871 -0.00041 0.00000 -0.00135 -0.00135 2.86737 R19 2.05533 -0.00044 0.00000 -0.00126 -0.00126 2.05407 R20 2.06804 -0.00064 0.00000 -0.00188 -0.00188 2.06616 R21 2.94582 0.00050 0.00000 0.00170 0.00169 2.94752 R22 2.78604 -0.00037 0.00000 -0.00153 -0.00153 2.78451 R23 2.80845 -0.00055 0.00000 -0.00182 -0.00182 2.80663 R24 2.78914 -0.00045 0.00000 -0.00134 -0.00134 2.78781 R25 2.98343 -0.00001 0.00000 0.00073 0.00074 2.98417 R26 2.54307 -0.00009 0.00000 -0.00024 -0.00024 2.54282 R27 2.04552 -0.00023 0.00000 -0.00065 -0.00065 2.04487 R28 2.74978 -0.00036 0.00000 -0.00092 -0.00092 2.74886 R29 2.53792 0.00086 0.00000 0.00165 0.00165 2.53957 R30 2.05689 -0.00034 0.00000 -0.00098 -0.00098 2.05591 R31 2.51148 0.00107 0.00000 0.00189 0.00189 2.51338 R32 2.79130 -0.00008 0.00000 -0.00023 -0.00023 2.79107 R33 2.05212 -0.00047 0.00000 -0.00133 -0.00133 2.05079 R34 2.58369 -0.00011 0.00000 -0.00023 -0.00023 2.58347 R35 2.04219 -0.00042 0.00000 -0.00116 -0.00116 2.04104 R36 2.78839 0.00005 0.00000 0.00013 0.00013 2.78851 R37 2.64494 0.00031 0.00000 0.00068 0.00068 2.64561 R38 2.64437 0.00037 0.00000 0.00080 0.00080 2.64517 R39 2.61859 -0.00036 0.00000 -0.00073 -0.00073 2.61785 R40 2.05106 -0.00053 0.00000 -0.00150 -0.00150 2.04956 R41 2.64375 0.00033 0.00000 0.00072 0.00072 2.64447 R42 2.04986 -0.00043 0.00000 -0.00122 -0.00122 2.04864 R43 2.64298 0.00019 0.00000 0.00042 0.00042 2.64340 R44 2.71379 -0.00031 0.00000 -0.00078 -0.00078 2.71301 R45 2.61963 -0.00038 0.00000 -0.00080 -0.00080 2.61883 R46 2.05002 -0.00041 0.00000 -0.00116 -0.00116 2.04886 R47 2.04836 -0.00039 0.00000 -0.00109 -0.00109 2.04727 A1 1.55079 0.00069 0.00000 0.00248 0.00248 1.55327 A2 1.86633 -0.00013 0.00000 -0.00080 -0.00080 1.86553 A3 1.79181 0.00061 0.00000 0.00372 0.00372 1.79553 A4 1.79084 0.00080 0.00000 0.00269 0.00269 1.79354 A5 1.90687 0.00049 0.00000 0.00143 0.00143 1.90830 A6 2.09400 -0.00023 0.00000 -0.00068 -0.00068 2.09333 A7 2.28212 -0.00026 0.00000 -0.00077 -0.00077 2.28135 A8 1.95122 -0.00017 0.00000 -0.00024 -0.00024 1.95097 A9 2.00509 -0.00114 0.00000 -0.00461 -0.00461 2.00048 A10 2.15507 0.00071 0.00000 0.00319 0.00319 2.15826 A11 2.12303 0.00043 0.00000 0.00142 0.00142 2.12445 A12 1.93012 -0.00076 0.00000 -0.00322 -0.00323 1.92690 A13 2.20842 0.00064 0.00000 0.00327 0.00327 2.21168 A14 2.14460 0.00012 0.00000 -0.00002 -0.00002 2.14458 A15 1.93140 -0.00117 0.00000 -0.00553 -0.00553 1.92587 A16 1.88525 0.00053 0.00000 0.00407 0.00407 1.88932 A17 1.90221 0.00037 0.00000 0.00068 0.00067 1.90288 A18 1.95784 0.00033 0.00000 0.00212 0.00213 1.95997 A19 1.87789 0.00011 0.00000 -0.00152 -0.00153 1.87637 A20 1.90869 -0.00018 0.00000 0.00015 0.00015 1.90884 A21 1.97137 0.00007 0.00000 0.00024 0.00022 1.97159 A22 2.01749 -0.00054 0.00000 -0.00528 -0.00528 2.01221 A23 2.00158 0.00001 0.00000 0.00320 0.00320 2.00477 A24 2.12045 0.00039 0.00000 0.00088 0.00087 2.12132 A25 2.10680 0.00004 0.00000 0.00090 0.00089 2.10769 A26 2.03690 -0.00013 0.00000 -0.00119 -0.00120 2.03571 A27 2.16313 0.00028 0.00000 0.00292 0.00292 2.16605 A28 1.94159 -0.00007 0.00000 -0.00025 -0.00025 1.94134 A29 2.07753 -0.00003 0.00000 -0.00130 -0.00130 2.07623 A30 2.09247 0.00013 0.00000 0.00050 0.00050 2.09297 A31 2.10162 0.00022 0.00000 0.00026 0.00026 2.10188 A32 2.08047 -0.00030 0.00000 -0.00131 -0.00131 2.07916 A33 2.10094 0.00008 0.00000 0.00106 0.00106 2.10201 A34 2.11352 -0.00014 0.00000 -0.00028 -0.00028 2.11324 A35 2.07709 -0.00011 0.00000 -0.00015 -0.00016 2.07694 A36 2.07640 0.00026 0.00000 0.00079 0.00079 2.07719 A37 2.01479 -0.00003 0.00000 0.00030 0.00030 2.01509 A38 2.07019 0.00003 0.00000 0.00052 0.00051 2.07070 A39 2.17707 0.00002 0.00000 0.00056 0.00055 2.17761 A40 2.16290 -0.00075 0.00000 -0.00255 -0.00255 2.16035 A41 2.06803 0.00023 0.00000 0.00121 0.00120 2.06923 A42 2.13121 -0.00062 0.00000 -0.00218 -0.00219 2.12901 A43 2.07454 0.00041 0.00000 0.00187 0.00187 2.07641 A44 2.19181 -0.00034 0.00000 -0.00045 -0.00045 2.19136 A45 2.03283 0.00008 0.00000 -0.00154 -0.00155 2.03128 A46 2.14347 -0.00063 0.00000 -0.00317 -0.00317 2.14030 A47 1.93356 0.00028 0.00000 0.00140 0.00140 1.93496 A48 1.93759 0.00028 0.00000 0.00205 0.00205 1.93964 A49 1.99368 -0.00047 0.00000 -0.00175 -0.00175 1.99193 A50 2.19710 -0.00007 0.00000 -0.00036 -0.00036 2.19674 A51 2.09233 0.00055 0.00000 0.00213 0.00213 2.09446 A52 1.93439 -0.00042 0.00000 -0.00205 -0.00205 1.93234 A53 2.10414 0.00008 0.00000 0.00023 0.00023 2.10437 A54 2.24459 0.00034 0.00000 0.00181 0.00181 2.24641 A55 1.99460 0.00037 0.00000 0.00163 0.00162 1.99622 A56 2.07606 0.00020 0.00000 0.00074 0.00074 2.07680 A57 2.21248 -0.00057 0.00000 -0.00235 -0.00235 2.21013 A58 2.12200 -0.00047 0.00000 -0.00191 -0.00191 2.12009 A59 2.08641 0.00016 0.00000 0.00062 0.00062 2.08703 A60 2.07477 0.00031 0.00000 0.00130 0.00130 2.07607 A61 2.10899 -0.00019 0.00000 -0.00077 -0.00077 2.10822 A62 2.09979 0.00021 0.00000 0.00108 0.00108 2.10087 A63 2.07432 -0.00001 0.00000 -0.00030 -0.00030 2.07402 A64 2.09119 -0.00030 0.00000 -0.00124 -0.00124 2.08995 A65 2.10156 -0.00009 0.00000 -0.00088 -0.00088 2.10068 A66 2.09042 0.00039 0.00000 0.00212 0.00212 2.09255 A67 2.09137 0.00064 0.00000 0.00266 0.00266 2.09403 A68 2.09453 -0.00027 0.00000 -0.00112 -0.00112 2.09341 A69 2.09728 -0.00037 0.00000 -0.00154 -0.00154 2.09574 A70 2.09302 -0.00046 0.00000 -0.00200 -0.00200 2.09102 A71 2.08961 0.00045 0.00000 0.00236 0.00236 2.09197 A72 2.10056 0.00001 0.00000 -0.00036 -0.00036 2.10020 A73 2.10699 -0.00000 0.00000 0.00006 0.00006 2.10705 A74 2.07561 0.00023 0.00000 0.00137 0.00137 2.07699 A75 2.10058 -0.00022 0.00000 -0.00143 -0.00143 2.09915 A76 3.14075 0.00000 0.00000 0.00020 0.00020 3.14094 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01099 -0.00008 0.00000 -0.00466 -0.00466 0.00633 D2 3.13942 -0.00005 0.00000 -0.00264 -0.00264 3.13678 D3 -0.01188 0.00007 0.00000 0.00428 0.00428 -0.00759 D4 3.11921 0.00006 0.00000 0.00330 0.00330 3.12251 D5 -0.84343 0.00007 0.00000 0.00534 0.00534 -0.83810 D6 1.70980 0.00012 0.00000 -0.00049 -0.00048 1.70932 D7 2.93331 -0.00011 0.00000 -0.00082 -0.00083 2.93248 D8 -0.00861 0.00000 0.00000 -0.00021 -0.00021 -0.00882 D9 3.13364 0.00002 0.00000 0.00068 0.00068 3.13432 D10 0.00863 -0.00003 0.00000 -0.00138 -0.00138 0.00725 D11 -3.12290 -0.00010 0.00000 -0.00410 -0.00410 -3.12700 D12 0.00077 -0.00005 0.00000 -0.00242 -0.00243 -0.00166 D13 3.12329 -0.00006 0.00000 -0.00292 -0.00293 3.12036 D14 0.00497 0.00003 0.00000 0.00164 0.00164 0.00661 D15 -3.13726 0.00002 0.00000 0.00076 0.00076 -3.13650 D16 -0.00626 0.00006 0.00000 0.00252 0.00251 -0.00375 D17 3.12569 0.00013 0.00000 0.00514 0.00514 3.13083 D18 -3.12605 0.00007 0.00000 0.00308 0.00308 -3.12297 D19 0.00591 0.00014 0.00000 0.00571 0.00570 0.01162 D20 -0.86171 0.00022 0.00000 0.01220 0.01220 -0.84951 D21 -3.01110 0.00019 0.00000 0.01038 0.01038 -3.00072 D22 1.19999 -0.00011 0.00000 0.00749 0.00749 1.20748 D23 2.25611 0.00022 0.00000 0.01161 0.01161 2.26771 D24 0.10672 0.00019 0.00000 0.00978 0.00978 0.11651 D25 -1.96538 -0.00011 0.00000 0.00690 0.00689 -1.95848 D26 -0.00685 0.00007 0.00000 0.00367 0.00366 -0.00318 D27 -3.13614 0.00004 0.00000 0.00179 0.00179 -3.13435 D28 -0.00270 -0.00001 0.00000 -0.00023 -0.00023 -0.00293 D29 -3.13405 -0.00003 0.00000 -0.00202 -0.00202 -3.13607 D30 1.16527 -0.00030 0.00000 -0.01760 -0.01759 1.14767 D31 -1.34898 0.00001 0.00000 -0.00903 -0.00903 -1.35800 D32 -2.65407 -0.00012 0.00000 -0.01011 -0.01011 -2.66418 D33 -3.01116 -0.00021 0.00000 -0.01482 -0.01482 -3.02598 D34 0.75778 0.00011 0.00000 -0.00625 -0.00625 0.75153 D35 -0.54731 -0.00003 0.00000 -0.00733 -0.00733 -0.55465 D36 -0.91120 -0.00015 0.00000 -0.01434 -0.01435 -0.92555 D37 2.85774 0.00016 0.00000 -0.00578 -0.00578 2.85196 D38 1.55265 0.00003 0.00000 -0.00686 -0.00686 1.54578 D39 -0.04465 0.00024 0.00000 0.00725 0.00724 -0.03741 D40 -2.59000 0.00012 0.00000 0.00461 0.00460 -2.58540 D41 2.45427 0.00013 0.00000 0.00037 0.00038 2.45464 D42 -0.09109 0.00002 0.00000 -0.00227 -0.00226 -0.09335 D43 0.07452 0.00010 0.00000 0.00395 0.00396 0.07848 D44 2.65918 0.00022 0.00000 0.00465 0.00465 2.66383 D45 -2.37848 -0.00010 0.00000 -0.00257 -0.00257 -2.38105 D46 0.20618 0.00002 0.00000 -0.00187 -0.00188 0.20431 D47 -2.92735 -0.00020 0.00000 -0.00169 -0.00169 -2.92904 D48 0.23284 -0.00021 0.00000 -0.00239 -0.00239 0.23046 D49 -0.30917 0.00002 0.00000 0.00174 0.00174 -0.30744 D50 2.85102 0.00001 0.00000 0.00104 0.00104 2.85206 D51 2.23595 0.00013 0.00000 0.00033 0.00033 2.23628 D52 -0.88704 0.00011 0.00000 -0.00037 -0.00037 -0.88741 D53 0.12020 -0.00001 0.00000 -0.00462 -0.00462 0.11559 D54 3.11798 0.00009 0.00000 0.00202 0.00203 3.12001 D55 -2.45308 -0.00009 0.00000 -0.00678 -0.00678 -2.45986 D56 0.54470 0.00000 0.00000 -0.00014 -0.00014 0.54456 D57 1.29075 -0.00013 0.00000 -0.00465 -0.00466 1.28609 D58 -1.99466 -0.00004 0.00000 0.00199 0.00199 -1.99267 D59 -0.20295 -0.00013 0.00000 -0.00196 -0.00196 -0.20490 D60 -2.55073 -0.00023 0.00000 -0.00345 -0.00345 -2.55418 D61 2.29029 -0.00010 0.00000 -0.00382 -0.00382 2.28647 D62 -0.05749 -0.00019 0.00000 -0.00532 -0.00532 -0.06280 D63 3.13938 -0.00011 0.00000 -0.00354 -0.00354 3.13584 D64 -0.19637 -0.00008 0.00000 -0.00145 -0.00145 -0.19782 D65 -0.02103 -0.00010 0.00000 -0.00286 -0.00286 -0.02389 D66 2.92641 -0.00007 0.00000 -0.00077 -0.00077 2.92563 D67 -2.81986 0.00003 0.00000 0.00188 0.00188 -2.81799 D68 0.53069 -0.00010 0.00000 -0.00491 -0.00491 0.52578 D69 0.51178 -0.00000 0.00000 -0.00015 -0.00015 0.51163 D70 -2.42085 -0.00013 0.00000 -0.00694 -0.00694 -2.42779 D71 -0.27920 0.00007 0.00000 0.00173 0.00172 -0.27747 D72 2.63893 0.00021 0.00000 0.00898 0.00898 2.64791 D73 2.73173 0.00014 0.00000 0.00577 0.00576 2.73749 D74 -0.26060 -0.00003 0.00000 -0.00143 -0.00143 -0.26203 D75 -0.10239 0.00006 0.00000 -0.00124 -0.00124 -0.10363 D76 3.02536 0.00009 0.00000 0.00086 0.00086 3.02622 D77 1.22455 -0.00011 0.00000 -0.00222 -0.00222 1.22233 D78 -1.93088 -0.00008 0.00000 -0.00012 -0.00012 -1.93100 D79 -2.71242 -0.00001 0.00000 -0.00098 -0.00098 -2.71340 D80 0.41533 0.00001 0.00000 0.00112 0.00112 0.41645 D81 0.01094 -0.00006 0.00000 -0.00329 -0.00328 0.00765 D82 3.14133 -0.00003 0.00000 -0.00131 -0.00131 3.14003 D83 -3.11908 -0.00004 0.00000 -0.00219 -0.00219 -3.12127 D84 0.01132 -0.00001 0.00000 -0.00022 -0.00022 0.01111 D85 -2.96059 0.00002 0.00000 0.00147 0.00147 -2.95911 D86 0.18185 0.00002 0.00000 0.00144 0.00144 0.18329 D87 0.19267 -0.00001 0.00000 -0.00059 -0.00059 0.19208 D88 -2.94808 -0.00001 0.00000 -0.00062 -0.00062 -2.94870 D89 -3.13159 -0.00001 0.00000 -0.00039 -0.00039 -3.13198 D90 0.02363 -0.00002 0.00000 -0.00116 -0.00116 0.02247 D91 0.00916 -0.00001 0.00000 -0.00036 -0.00036 0.00880 D92 -3.11880 -0.00002 0.00000 -0.00113 -0.00113 -3.11993 D93 3.13327 0.00001 0.00000 0.00062 0.00062 3.13389 D94 -0.00809 0.00002 0.00000 0.00092 0.00092 -0.00716 D95 -0.00750 0.00001 0.00000 0.00059 0.00059 -0.00691 D96 3.13433 0.00002 0.00000 0.00089 0.00090 3.13522 D97 -0.00449 -0.00000 0.00000 -0.00011 -0.00011 -0.00460 D98 -3.13984 -0.00001 0.00000 -0.00023 -0.00023 -3.14007 D99 3.12366 0.00002 0.00000 0.00066 0.00066 3.12432 D100 -0.01168 0.00001 0.00000 0.00054 0.00054 -0.01114 D101 -0.00195 0.00001 0.00000 0.00037 0.00037 -0.00158 D102 -3.13984 0.00000 0.00000 0.00011 0.00011 -3.13973 D103 3.13343 0.00001 0.00000 0.00047 0.00047 3.13391 D104 -0.00446 0.00000 0.00000 0.00021 0.00021 -0.00424 D105 0.00359 -0.00000 0.00000 -0.00014 -0.00014 0.00345 D106 -3.13946 -0.00001 0.00000 -0.00042 -0.00042 -3.13988 D107 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 D108 -0.00158 -0.00000 0.00000 -0.00016 -0.00016 -0.00173 D109 0.00120 -0.00001 0.00000 -0.00034 -0.00034 0.00086 D110 -3.14063 -0.00001 0.00000 -0.00065 -0.00065 -3.14128 D111 -3.13893 -0.00000 0.00000 -0.00006 -0.00006 -3.13899 D112 0.00243 -0.00001 0.00000 -0.00037 -0.00037 0.00206 Item Value Threshold Converged? Maximum Force 0.002933 0.000002 NO RMS Force 0.000397 0.000001 NO Maximum Displacement 0.063898 0.000006 NO RMS Displacement 0.013796 0.000004 NO Predicted change in Energy=-7.024217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650404 5.289128 7.263175 2 9 0 -1.123637 8.030693 3.882782 3 9 0 3.871380 9.727949 3.921460 4 8 0 3.117882 5.664427 4.842551 5 1 0 3.324518 5.434864 3.914828 6 7 0 5.300438 7.380119 0.940034 7 7 0 4.437610 5.990671 2.487549 8 7 0 4.992418 7.074474 3.083176 9 7 0 2.040573 7.523886 8.462641 10 7 0 -0.453631 9.360931 15.422137 11 6 0 4.644600 6.225161 1.203904 12 6 0 5.496938 7.888529 2.143188 13 6 0 4.946919 7.209947 4.528205 14 6 0 3.539178 6.961940 5.037220 15 6 0 2.426192 8.048482 4.920861 16 6 0 1.064422 7.571727 4.568553 17 6 0 0.107569 8.447061 4.209565 18 6 0 0.341636 9.868940 4.408133 19 6 0 1.626825 10.256908 4.346550 20 6 0 2.656790 9.419226 4.426667 21 6 0 3.068904 7.585171 6.286873 22 6 0 2.290676 6.908488 7.344183 23 6 0 1.008740 5.496293 8.840409 24 6 0 1.314195 6.736557 9.327682 25 6 0 0.935696 7.282617 10.645257 26 6 0 0.390977 6.467901 11.645014 27 6 0 0.030081 6.997602 12.873122 28 6 0 0.216029 8.361992 13.122455 29 6 0 0.766236 9.184573 12.133845 30 6 0 1.121771 8.644860 10.907951 31 6 0 -0.154361 8.915001 14.394507 32 1 0 4.311262 5.537980 0.440038 33 1 0 5.982382 8.823968 2.377256 34 1 0 0.847203 6.512929 4.620535 35 1 0 -0.475615 10.485583 4.776200 36 1 0 3.697581 8.365916 6.702726 37 1 0 0.440543 4.707075 9.310345 38 1 0 0.255475 5.405591 11.473389 39 1 0 -0.389816 6.360004 13.642804 40 1 0 0.910935 10.241094 12.329645 41 1 0 1.548773 9.274939 10.137005 42 1 0 5.311237 8.200308 4.788892 43 1 0 5.597074 6.454490 4.977688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.161254 0.000000 3 F 5.983555 5.275639 0.000000 4 O 2.855479 4.950843 4.234191 0.000000 5 H 3.746375 5.150285 4.327780 0.977787 0.000000 6 N 7.594544 7.095896 4.055048 4.789236 4.066654 7 N 5.573804 6.085706 4.042767 2.719219 1.893415 8 N 5.641712 6.241782 3.000063 2.932152 2.482309 9 N 2.566144 5.589650 5.369550 4.209897 5.166733 10 N 9.358163 11.635083 12.292517 11.762121 12.732108 11 C 6.823205 6.611269 4.500278 3.985604 3.117097 12 C 6.911366 6.846781 3.031198 4.230024 3.725398 13 C 4.694318 6.159695 2.804507 2.415123 2.481801 14 C 3.364616 4.921057 3.001014 1.378015 1.907303 15 C 3.701665 3.698542 2.430633 2.483603 2.941104 16 C 3.579752 2.338489 3.598198 2.815948 3.178297 17 C 4.655901 1.340155 3.986220 4.147975 4.416895 18 C 5.553272 2.408770 3.565925 5.057093 5.366746 19 C 5.760738 3.568775 2.344893 4.853880 5.130366 20 C 5.110412 4.063922 1.351211 3.805795 4.072221 21 C 2.870039 4.853405 3.290994 2.403689 3.211815 22 C 1.743227 4.989808 4.707761 2.913781 3.873097 23 C 1.715318 5.962238 7.092086 4.523231 5.443157 24 C 2.543674 6.104486 6.686916 4.951681 5.919019 25 C 3.990399 7.108555 7.733520 6.407174 7.376947 26 C 4.709159 8.061552 9.077136 7.372590 8.332383 27 C 6.084064 9.122749 10.116453 8.706431 9.671944 28 C 6.769866 9.342164 9.994284 9.179020 10.149442 29 C 6.299180 8.543015 8.796615 8.431170 9.389216 30 C 4.982447 7.400815 7.585808 7.046738 8.003745 31 C 8.201221 10.593294 11.249542 10.607246 11.577462 32 H 7.327843 6.899581 5.465312 4.563142 3.613649 33 H 7.425183 7.306941 2.767324 4.926027 4.573226 34 H 3.020988 2.594628 4.468859 2.434179 2.792371 35 H 6.140696 2.691582 4.494547 6.013415 6.379085 36 H 3.737869 5.595409 3.101738 3.330817 4.062341 37 H 2.448153 6.553742 8.125262 5.295833 6.161055 38 H 4.436811 8.149260 9.422801 7.226921 8.157925 39 H 6.782989 9.929135 11.135769 9.499064 10.453979 40 H 7.123054 8.965202 8.928892 9.048373 9.986710 41 H 4.914867 6.914133 6.650768 6.597661 7.524289 42 H 5.291384 6.500569 2.271412 3.353264 3.515498 43 H 4.707200 6.989362 3.848269 2.605543 2.708103 6 7 8 9 10 6 N 0.000000 7 N 2.251630 0.000000 8 N 2.186630 1.355438 0.000000 9 N 8.199817 6.618025 6.152561 0.000000 10 N 15.708731 14.233287 13.679813 7.617767 0.000000 11 C 1.354133 1.321201 2.091404 7.820288 15.426702 12 C 1.320861 2.200597 1.341940 7.212136 14.625585 13 C 3.609557 2.431112 1.452079 4.901550 12.347892 14 C 4.479268 2.872519 2.437798 3.780887 11.381748 15 C 4.955298 3.768474 3.303224 3.601126 10.967803 16 C 5.580922 4.267167 4.228801 4.014857 11.104324 17 C 6.228489 5.267679 5.197547 4.762081 11.263742 18 C 6.543062 5.958743 5.585188 4.982439 11.054357 19 C 5.777171 5.436651 4.801168 4.958104 11.304853 20 C 4.827364 4.322787 3.571832 4.501236 11.427094 21 C 5.797454 4.341733 3.771523 2.407320 9.950610 22 C 7.091842 5.388749 5.048083 1.300851 8.876882 23 C 9.186043 7.236048 7.176774 2.306192 7.771300 24 C 9.308971 7.556420 7.255161 1.376883 6.866945 25 C 10.641985 8.971105 8.584020 2.458206 5.391493 26 C 11.812347 10.023081 9.738905 3.736813 4.832147 27 C 13.050730 11.326974 10.976053 4.875592 3.509527 28 C 13.237320 11.685295 11.191904 5.073977 2.595162 29 C 12.211324 10.804213 10.209199 4.226057 3.511701 30 C 10.882104 9.430943 8.869900 2.842590 4.834514 31 C 14.599094 13.092500 12.562766 6.476108 1.159499 32 H 2.149870 2.100760 3.132246 8.570998 16.179692 33 H 2.148338 3.228941 2.130512 7.366138 14.556082 34 H 5.842038 4.208730 4.456637 4.148245 11.246238 35 H 7.597556 7.041444 6.663435 5.356556 10.705199 36 H 6.062142 4.894604 4.055313 2.559686 9.708282 37 H 10.041207 8.010912 8.068567 3.348600 7.733817 38 H 11.844914 9.928640 9.778521 4.091254 5.633840 39 H 13.956360 12.160599 11.873696 5.839135 3.489364 40 H 12.536991 11.285849 10.591656 4.859323 3.492884 41 H 10.111855 8.811695 8.152131 2.472154 5.652401 42 H 3.935294 3.307855 2.068482 4.964999 12.150993 43 H 4.153002 2.785727 2.083066 5.092859 12.415513 11 12 13 14 15 11 C 0.000000 12 C 2.091776 0.000000 13 C 3.480255 2.539942 0.000000 14 C 4.056983 3.614805 1.517346 0.000000 15 C 4.696977 4.143734 2.685402 1.559760 0.000000 16 C 5.094288 5.062604 3.899525 2.591506 1.485205 17 C 5.878391 5.798894 5.005126 3.829692 2.457808 18 C 6.485345 5.969015 5.319144 4.366999 2.814664 19 C 5.936175 5.043987 4.509989 3.871813 2.417844 20 C 4.953750 3.952689 3.183695 2.681351 1.475243 21 C 5.492632 4.812224 2.600124 1.473501 1.579153 22 C 6.611423 6.187968 3.882813 2.623679 2.681500 23 C 8.489224 8.409488 6.086129 4.797446 4.887300 24 C 8.794821 8.392814 6.037860 4.838327 4.730513 25 C 10.198692 9.667329 7.315293 6.191206 5.964633 26 C 11.276923 10.879969 8.482701 7.336088 7.201012 27 C 12.572235 12.075254 9.688035 8.585825 8.371628 28 C 12.893026 12.192476 9.877735 8.852936 8.499956 29 C 11.969270 11.129802 8.900731 7.936711 7.488210 30 C 10.603480 9.825233 7.575743 6.568223 6.156495 31 C 14.291860 13.530915 11.237179 10.247707 9.856982 32 H 1.080196 3.135543 4.462358 4.874203 5.471186 33 H 3.149637 1.079578 2.881637 4.063472 4.440472 34 H 5.116288 5.445141 4.159571 2.760791 2.222909 35 H 7.558378 7.024872 6.339965 5.348154 3.792212 36 H 5.976346 4.924934 2.761458 2.184067 2.211840 37 H 9.257054 9.330430 7.031404 5.739821 5.863051 38 H 11.198144 10.985926 8.573268 7.391157 7.391381 39 H 13.419752 13.008898 10.596181 9.479208 9.319504 40 H 12.403631 11.416212 9.291904 8.416648 7.873603 41 H 9.934061 9.022818 6.875334 5.943019 5.429753 42 H 4.147017 2.670476 1.086969 2.176101 2.892049 43 H 3.898876 3.178189 1.093367 2.120374 3.549441 16 17 18 19 20 16 C 0.000000 17 C 1.345604 0.000000 18 C 2.413575 1.454633 0.000000 19 C 2.752413 2.366950 1.343883 0.000000 20 C 2.443158 2.736927 2.358501 1.330022 0.000000 21 C 2.640218 3.718544 4.022843 3.603141 2.644610 22 C 3.106076 4.118131 4.602546 4.542953 3.866491 23 C 4.749661 5.564518 6.261801 6.575732 6.130791 24 C 4.838305 5.529637 5.912669 6.107559 5.746235 25 C 6.084940 6.592410 6.778178 6.999841 6.796921 26 C 7.193626 7.699565 7.996371 8.315736 8.120885 27 C 8.388405 8.784313 8.944143 9.266881 9.170958 28 C 8.632121 8.913956 8.844551 9.088319 9.093502 29 C 7.741048 7.985736 7.767578 7.907748 7.939134 30 C 6.429842 6.777618 6.659927 6.775379 6.705443 31 C 9.991956 10.199051 10.044087 10.292462 10.368927 32 H 5.632294 6.351623 7.089494 6.688447 5.804702 33 H 5.527768 6.165455 6.085593 4.990222 3.951453 34 H 1.082099 2.111118 3.400518 3.834091 3.429104 35 H 3.302330 2.194710 1.087943 2.158041 3.327349 36 H 3.481229 4.371570 4.334352 3.662710 2.715355 37 H 5.574948 6.333745 7.119433 7.539706 7.139078 38 H 7.281711 7.876266 8.357438 8.729703 8.457652 39 H 9.269580 9.674151 9.905898 10.279739 10.177319 40 H 8.208753 8.354619 7.950657 8.015145 8.135142 41 H 5.843217 6.156054 5.884726 5.873647 5.818632 42 H 4.298732 5.241628 5.256067 4.242659 2.943307 43 H 4.686208 5.890247 6.293051 5.533498 4.211716 21 22 23 24 25 21 C 0.000000 22 C 1.476971 0.000000 23 C 3.889503 2.424118 0.000000 24 C 3.611879 2.217508 1.367111 0.000000 25 C 4.861855 3.587901 2.540427 1.475618 0.000000 26 C 6.093379 4.722300 3.031743 2.508892 1.399998 27 C 7.277250 5.973893 4.412990 3.779847 2.421725 28 C 7.447652 6.309140 5.213112 4.271804 2.796333 29 C 6.484401 5.517730 4.950651 3.763986 2.421167 30 C 5.125293 4.133009 3.768419 2.485135 1.399763 31 C 8.825623 7.727313 6.624830 5.707451 4.231994 32 H 6.318221 7.323133 9.026329 9.455644 10.889660 33 H 5.030713 6.478281 8.808115 8.628886 9.808397 34 H 2.976968 3.107787 4.343613 4.735538 6.074333 35 H 4.822669 5.200242 6.604098 6.162353 6.833493 36 H 1.085233 2.124840 4.475968 3.902016 4.934075 37 H 4.932859 3.483533 1.080070 2.209607 2.942887 38 H 6.290144 4.842632 2.740113 2.737959 2.161418 39 H 8.220310 6.867204 5.075919 4.654646 3.404920 40 H 6.944484 6.153436 5.890456 4.632081 3.404462 41 H 4.470977 3.735018 4.031248 2.674586 2.145584 42 H 2.765935 4.161982 6.499074 6.222501 7.367803 43 H 3.063339 4.091294 6.073843 6.111061 7.384821 26 27 28 29 30 26 C 0.000000 27 C 1.385308 0.000000 28 C 2.408530 1.399394 0.000000 29 C 2.785693 2.423076 1.398827 0.000000 30 C 2.411736 2.786959 2.409234 1.385825 0.000000 31 C 3.720941 2.454598 1.435662 2.455761 3.722575 32 H 11.907345 13.230290 13.623130 12.751861 11.375533 33 H 11.077283 12.203635 12.203423 11.069293 9.819897 34 H 7.039423 8.307092 8.723534 7.974588 6.644705 35 H 8.004583 8.830735 8.639906 7.574282 6.598354 36 H 6.241979 7.307299 7.303022 6.225756 4.939284 37 H 2.924661 4.255393 5.285925 5.303415 4.303785 38 H 1.084582 2.131796 3.385451 3.870114 3.400449 39 H 2.147660 1.084092 2.155404 3.404645 3.871031 40 H 3.869891 3.404630 2.154638 1.084210 2.147936 41 H 3.390287 3.870274 3.394494 2.146602 1.083369 42 H 8.614906 9.730975 9.769112 8.693339 7.429140 43 H 8.459129 9.675963 9.946428 9.055437 7.745585 31 32 33 34 35 31 C 0.000000 32 H 15.035733 0.000000 33 H 13.493785 4.164514 0.000000 34 H 10.114525 5.516048 6.061622 0.000000 35 H 9.750988 8.136047 7.086721 4.189994 0.000000 36 H 8.619887 6.898919 4.913229 3.986694 5.061625 37 H 6.626406 9.713661 9.784095 5.041904 7.401957 38 H 4.584414 11.755925 11.279291 6.966918 8.437604 39 H 2.673669 14.038834 13.175303 9.107960 9.779797 40 H 2.675264 13.230429 11.259568 8.563506 7.683542 41 H 4.599625 10.753017 8.948406 6.209053 5.856794 42 H 11.074808 5.196198 2.579802 4.775268 6.221759 43 H 11.305291 4.804536 3.539087 4.763638 7.291629 36 37 38 39 40 36 H 0.000000 37 H 5.549332 0.000000 38 H 6.585655 2.280556 0.000000 39 H 8.300312 4.710825 2.456352 0.000000 40 H 6.553160 6.321614 4.954280 4.298744 0.000000 41 H 4.151863 4.772517 4.293063 4.954351 2.479508 42 H 2.508798 7.507987 8.834799 10.690204 8.966070 43 H 3.199591 6.958102 8.475082 10.532617 9.505238 41 42 43 41 H 0.000000 42 H 6.626709 0.000000 43 H 7.138783 1.779109 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3229352 0.0641182 0.0617778 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.4072880405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.3732316253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-129276.chk" B after Tr= -0.003473 0.005975 -0.003758 Rot= 1.000000 -0.000138 0.000032 0.000134 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= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2360 1851. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2853 132. Error on total polarization charges = 0.00478 SCF Done: E(RwB97XD) = -1754.30294579 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 0.000296089 -0.000264629 0.000029695 2 9 -0.000363352 -0.000192755 -0.000016343 3 9 -0.000021588 -0.000331036 -0.000088697 4 8 -0.000271614 0.000514335 0.001415253 5 1 0.000137357 -0.000328888 -0.000315306 6 7 0.000144112 0.000074276 -0.000859216 7 7 0.000199194 0.000412715 -0.000228904 8 7 0.000009393 -0.000299840 -0.000568728 9 7 0.000009183 0.000027776 0.000355330 10 7 -0.000013882 0.000016376 0.000043074 11 6 0.000577682 0.000830779 0.000359945 12 6 -0.000596826 -0.000537938 0.000128920 13 6 0.000049102 -0.000187609 0.000407975 14 6 -0.000293848 -0.000986049 0.000083390 15 6 -0.000356186 0.001175950 -0.000470906 16 6 0.000011289 -0.000200775 0.000029578 17 6 0.000472816 0.000571641 0.000179741 18 6 -0.000411852 -0.000856325 -0.000174647 19 6 0.000167414 0.001390629 -0.000057405 20 6 0.000273197 -0.001060805 0.000304667 21 6 0.000226442 -0.000369681 0.000130664 22 6 -0.000355464 -0.000132386 -0.000132492 23 6 -0.000119339 0.000188777 -0.000215136 24 6 0.000261881 0.000121468 -0.000063057 25 6 0.000009521 0.000181871 0.000018822 26 6 0.000046445 -0.000034975 -0.000111045 27 6 -0.000036685 0.000134465 0.000166148 28 6 0.000028323 -0.000112849 -0.000143653 29 6 -0.000074434 0.000095133 0.000208878 30 6 0.000003656 -0.000265073 -0.000127059 31 6 -0.000007528 0.000022390 0.000047015 32 1 0.000027948 0.000075021 0.000061704 33 1 -0.000022198 0.000026400 0.000025116 34 1 0.000008274 0.000073031 -0.000076433 35 1 0.000015159 0.000028104 -0.000034835 36 1 -0.000004708 0.000068430 -0.000084832 37 1 0.000000952 -0.000007086 -0.000093229 38 1 0.000003498 0.000016052 0.000002473 39 1 0.000005518 0.000023401 0.000002157 40 1 -0.000007145 -0.000030315 0.000001213 41 1 0.000010000 0.000001234 -0.000036518 42 1 -0.000157424 0.000064429 -0.000172529 43 1 0.000119630 0.000064329 0.000069211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415253 RMS 0.000342977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002259527 RMS 0.000356661 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.97D-05 DEPred=-7.02D-05 R= 2.81D-01 Trust test= 2.81D-01 RLast= 5.34D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00626 0.01035 0.01073 0.01089 0.01214 Eigenvalues --- 0.01435 0.01569 0.01612 0.01612 0.01642 Eigenvalues --- 0.01721 0.01771 0.01787 0.01883 0.01970 Eigenvalues --- 0.02019 0.02097 0.02104 0.02105 0.02153 Eigenvalues --- 0.02158 0.02172 0.02187 0.02188 0.02211 Eigenvalues --- 0.02213 0.02217 0.02271 0.02382 0.02447 Eigenvalues --- 0.02494 0.02522 0.02543 0.02564 0.02666 Eigenvalues --- 0.02741 0.02865 0.04515 0.04558 0.05099 Eigenvalues --- 0.05841 0.09106 0.09245 0.11210 0.12586 Eigenvalues --- 0.14436 0.15722 0.15738 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.17248 0.19252 0.20497 0.20939 Eigenvalues --- 0.22021 0.22480 0.22615 0.22965 0.23236 Eigenvalues --- 0.23528 0.23822 0.23962 0.24214 0.24323 Eigenvalues --- 0.24600 0.24811 0.24933 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30041 0.30178 0.30528 Eigenvalues --- 0.32138 0.33014 0.33562 0.33885 0.34655 Eigenvalues --- 0.34896 0.35018 0.35063 0.35142 0.35312 Eigenvalues --- 0.35388 0.35422 0.35486 0.35634 0.35754 Eigenvalues --- 0.35839 0.35933 0.35985 0.36661 0.39321 Eigenvalues --- 0.40385 0.41931 0.42523 0.45752 0.45889 Eigenvalues --- 0.46755 0.47333 0.47933 0.48249 0.48920 Eigenvalues --- 0.49606 0.50169 0.51639 0.53142 0.54395 Eigenvalues --- 0.54851 0.55963 0.56865 0.58109 0.60447 Eigenvalues --- 0.61348 0.64198 1.28179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.41299092D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.25521 0.74479 Iteration 1 RMS(Cart)= 0.02556455 RMS(Int)= 0.00017891 Iteration 2 RMS(Cart)= 0.00036929 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29422 -0.00004 0.00006 -0.00017 -0.00012 3.29411 R2 3.24148 -0.00003 0.00074 -0.00150 -0.00076 3.24072 R3 2.53253 0.00040 -0.00139 0.00313 0.00174 2.53426 R4 2.55342 -0.00006 0.00116 -0.00233 -0.00117 2.55225 R5 1.84775 0.00041 0.00426 -0.00788 -0.00362 1.84413 R6 2.60407 -0.00029 0.00061 -0.00154 -0.00093 2.60315 R7 2.55894 -0.00048 -0.00133 0.00210 0.00076 2.55970 R8 2.49606 -0.00006 -0.00230 0.00443 0.00214 2.49820 R9 2.56141 -0.00065 -0.00033 -0.00005 -0.00038 2.56103 R10 2.49671 0.00028 0.00030 -0.00032 -0.00002 2.49669 R11 2.53590 0.00006 0.00159 -0.00304 -0.00146 2.53444 R12 2.74403 0.00103 -0.00030 0.00218 0.00187 2.74590 R13 2.45825 0.00017 -0.00062 0.00137 0.00075 2.45900 R14 2.60193 -0.00031 -0.00120 0.00198 0.00078 2.60272 R15 2.19114 0.00005 -0.00026 0.00054 0.00027 2.19141 R16 2.04128 -0.00010 0.00055 -0.00124 -0.00069 2.04059 R17 2.04011 0.00002 0.00076 -0.00146 -0.00070 2.03941 R18 2.86737 0.00066 0.00100 -0.00070 0.00031 2.86767 R19 2.05407 -0.00004 0.00094 -0.00189 -0.00096 2.05312 R20 2.06616 0.00006 0.00140 -0.00264 -0.00124 2.06492 R21 2.94752 -0.00008 -0.00126 0.00321 0.00195 2.94947 R22 2.78451 -0.00022 0.00114 -0.00258 -0.00143 2.78308 R23 2.80663 -0.00014 0.00136 -0.00300 -0.00164 2.80499 R24 2.78781 -0.00059 0.00100 -0.00298 -0.00198 2.78583 R25 2.98417 0.00066 -0.00055 0.00162 0.00106 2.98523 R26 2.54282 0.00000 0.00018 -0.00037 -0.00019 2.54263 R27 2.04487 -0.00008 0.00048 -0.00107 -0.00059 2.04428 R28 2.74886 -0.00024 0.00069 -0.00165 -0.00096 2.74790 R29 2.53957 0.00057 -0.00123 0.00304 0.00182 2.54139 R30 2.05591 -0.00001 0.00073 -0.00144 -0.00071 2.05520 R31 2.51338 0.00070 -0.00141 0.00346 0.00205 2.51543 R32 2.79107 -0.00006 0.00017 -0.00044 -0.00027 2.79080 R33 2.05079 0.00001 0.00099 -0.00192 -0.00093 2.04987 R34 2.58347 0.00013 0.00017 -0.00020 -0.00003 2.58343 R35 2.04104 -0.00004 0.00086 -0.00174 -0.00088 2.04016 R36 2.78851 0.00009 -0.00010 0.00034 0.00025 2.78876 R37 2.64561 0.00002 -0.00050 0.00101 0.00050 2.64612 R38 2.64517 -0.00016 -0.00059 0.00095 0.00036 2.64553 R39 2.61785 0.00018 0.00055 -0.00086 -0.00031 2.61754 R40 2.04956 -0.00002 0.00112 -0.00222 -0.00110 2.04847 R41 2.64447 -0.00011 -0.00054 0.00091 0.00038 2.64485 R42 2.04864 -0.00001 0.00091 -0.00180 -0.00089 2.04774 R43 2.64340 -0.00006 -0.00031 0.00053 0.00022 2.64362 R44 2.71301 0.00010 0.00058 -0.00099 -0.00041 2.71260 R45 2.61883 0.00020 0.00059 -0.00092 -0.00033 2.61850 R46 2.04886 -0.00003 0.00086 -0.00173 -0.00087 2.04799 R47 2.04727 0.00003 0.00081 -0.00154 -0.00073 2.04654 A1 1.55327 -0.00022 -0.00185 0.00309 0.00125 1.55452 A2 1.86553 0.00038 0.00059 0.00021 0.00080 1.86634 A3 1.79553 -0.00086 -0.00277 0.00328 0.00051 1.79604 A4 1.79354 -0.00013 -0.00200 0.00356 0.00155 1.79509 A5 1.90830 -0.00038 -0.00107 0.00113 0.00006 1.90836 A6 2.09333 0.00174 0.00050 0.00309 0.00359 2.09692 A7 2.28135 -0.00135 0.00057 -0.00424 -0.00367 2.27768 A8 1.95097 -0.00010 0.00018 -0.00060 -0.00042 1.95055 A9 2.00048 0.00062 0.00344 -0.00515 -0.00171 1.99876 A10 2.15826 -0.00032 -0.00238 0.00382 0.00145 2.15971 A11 2.12445 -0.00030 -0.00106 0.00132 0.00027 2.12472 A12 1.92690 0.00075 0.00240 -0.00282 -0.00041 1.92648 A13 2.21168 -0.00035 -0.00243 0.00391 0.00147 2.21315 A14 2.14458 -0.00040 0.00002 -0.00106 -0.00104 2.14354 A15 1.92587 0.00226 0.00412 -0.00175 0.00236 1.92823 A16 1.88932 -0.00124 -0.00303 -0.00113 -0.00417 1.88516 A17 1.90288 -0.00015 -0.00050 0.00511 0.00462 1.90749 A18 1.95997 -0.00083 -0.00159 -0.00192 -0.00352 1.95645 A19 1.87637 -0.00032 0.00114 0.00034 0.00147 1.87784 A20 1.90884 0.00032 -0.00011 -0.00038 -0.00048 1.90835 A21 1.97159 0.00113 -0.00017 0.00446 0.00431 1.97591 A22 2.01221 0.00011 0.00393 -0.00528 -0.00135 2.01086 A23 2.00477 -0.00046 -0.00238 0.00186 -0.00052 2.00425 A24 2.12132 -0.00101 -0.00065 -0.00145 -0.00210 2.11922 A25 2.10769 -0.00066 -0.00067 -0.00245 -0.00311 2.10458 A26 2.03571 0.00027 0.00089 -0.00044 0.00045 2.03615 A27 2.16605 -0.00034 -0.00217 0.00118 -0.00100 2.16505 A28 1.94134 0.00006 0.00019 -0.00003 0.00016 1.94149 A29 2.07623 0.00006 0.00097 -0.00179 -0.00081 2.07542 A30 2.09297 0.00003 -0.00037 0.00213 0.00176 2.09473 A31 2.10188 -0.00011 -0.00019 -0.00026 -0.00045 2.10143 A32 2.07916 0.00008 0.00097 -0.00149 -0.00051 2.07865 A33 2.10201 0.00003 -0.00079 0.00176 0.00097 2.10298 A34 2.11324 -0.00020 0.00021 -0.00083 -0.00062 2.11263 A35 2.07694 -0.00001 0.00012 -0.00021 -0.00009 2.07685 A36 2.07719 0.00022 -0.00059 0.00160 0.00101 2.07820 A37 2.01509 0.00020 -0.00022 0.00118 0.00096 2.01605 A38 2.07070 -0.00006 -0.00038 0.00055 0.00017 2.07087 A39 2.17761 -0.00013 -0.00041 0.00035 -0.00006 2.17755 A40 2.16035 -0.00081 0.00190 -0.00542 -0.00352 2.15683 A41 2.06923 -0.00061 -0.00090 0.00018 -0.00071 2.06852 A42 2.12901 0.00011 0.00163 -0.00315 -0.00151 2.12750 A43 2.07641 0.00049 -0.00139 0.00367 0.00229 2.07870 A44 2.19136 0.00027 0.00033 -0.00080 -0.00047 2.19089 A45 2.03128 -0.00029 0.00115 -0.00210 -0.00095 2.03033 A46 2.14030 0.00047 0.00236 -0.00395 -0.00159 2.13870 A47 1.93496 -0.00045 -0.00104 0.00090 -0.00014 1.93482 A48 1.93964 0.00004 -0.00152 0.00311 0.00159 1.94123 A49 1.99193 0.00020 0.00130 -0.00208 -0.00078 1.99116 A50 2.19674 -0.00006 0.00027 -0.00068 -0.00041 2.19633 A51 2.09446 -0.00014 -0.00159 0.00276 0.00117 2.09563 A52 1.93234 0.00019 0.00153 -0.00255 -0.00102 1.93132 A53 2.10437 -0.00017 -0.00017 -0.00016 -0.00033 2.10404 A54 2.24641 -0.00001 -0.00135 0.00273 0.00138 2.24779 A55 1.99622 -0.00006 -0.00121 0.00216 0.00095 1.99717 A56 2.07680 -0.00007 -0.00055 0.00095 0.00040 2.07720 A57 2.21013 0.00013 0.00175 -0.00310 -0.00135 2.20878 A58 2.12009 0.00009 0.00142 -0.00257 -0.00115 2.11894 A59 2.08703 -0.00004 -0.00046 0.00080 0.00034 2.08737 A60 2.07607 -0.00005 -0.00096 0.00178 0.00081 2.07688 A61 2.10822 0.00001 0.00058 -0.00109 -0.00051 2.10771 A62 2.10087 -0.00001 -0.00081 0.00155 0.00075 2.10162 A63 2.07402 -0.00001 0.00022 -0.00045 -0.00023 2.07379 A64 2.08995 0.00000 0.00092 -0.00180 -0.00088 2.08907 A65 2.10068 0.00002 0.00066 -0.00121 -0.00056 2.10012 A66 2.09255 -0.00002 -0.00158 0.00301 0.00143 2.09398 A67 2.09403 -0.00000 -0.00198 0.00387 0.00189 2.09592 A68 2.09341 0.00001 0.00084 -0.00162 -0.00078 2.09262 A69 2.09574 -0.00000 0.00115 -0.00225 -0.00110 2.09464 A70 2.09102 -0.00001 0.00149 -0.00295 -0.00146 2.08956 A71 2.09197 -0.00000 -0.00176 0.00343 0.00167 2.09364 A72 2.10020 0.00001 0.00027 -0.00048 -0.00021 2.09999 A73 2.10705 0.00004 -0.00004 0.00019 0.00015 2.10720 A74 2.07699 -0.00004 -0.00102 0.00187 0.00084 2.07783 A75 2.09915 -0.00000 0.00107 -0.00206 -0.00099 2.09815 A76 3.14094 -0.00000 -0.00015 0.00019 0.00005 3.14099 A77 3.14171 0.00000 0.00000 0.00003 0.00003 3.14174 D1 0.00633 0.00017 0.00347 -0.00126 0.00221 0.00854 D2 3.13678 0.00009 0.00197 -0.00158 0.00039 3.13717 D3 -0.00759 -0.00016 -0.00319 0.00096 -0.00223 -0.00982 D4 3.12251 -0.00006 -0.00246 0.00252 0.00006 3.12257 D5 -0.83810 0.00002 -0.00398 0.00712 0.00315 -0.83495 D6 1.70932 -0.00001 0.00036 0.00334 0.00369 1.71301 D7 2.93248 0.00025 0.00062 0.00276 0.00339 2.93587 D8 -0.00882 0.00003 0.00016 0.00027 0.00043 -0.00839 D9 3.13432 -0.00003 -0.00051 0.00020 -0.00031 3.13401 D10 0.00725 0.00003 0.00103 -0.00117 -0.00014 0.00710 D11 -3.12700 -0.00002 0.00306 -0.00622 -0.00316 -3.13016 D12 -0.00166 0.00008 0.00181 -0.00142 0.00039 -0.00127 D13 3.12036 0.00005 0.00218 -0.00256 -0.00037 3.11999 D14 0.00661 -0.00006 -0.00122 0.00071 -0.00051 0.00610 D15 -3.13650 -0.00001 -0.00057 0.00078 0.00021 -3.13629 D16 -0.00375 -0.00008 -0.00187 0.00171 -0.00016 -0.00391 D17 3.13083 -0.00003 -0.00383 0.00656 0.00273 3.13356 D18 -3.12297 -0.00008 -0.00230 0.00289 0.00059 -3.12237 D19 0.01162 -0.00004 -0.00425 0.00773 0.00348 0.01510 D20 -0.84951 -0.00050 -0.00909 0.00685 -0.00224 -0.85175 D21 -3.00072 -0.00009 -0.00773 0.01110 0.00337 -2.99735 D22 1.20748 0.00033 -0.00558 0.00931 0.00374 1.21122 D23 2.26771 -0.00052 -0.00864 0.00553 -0.00311 2.26460 D24 0.11651 -0.00011 -0.00729 0.00979 0.00250 0.11900 D25 -1.95848 0.00031 -0.00513 0.00800 0.00287 -1.95561 D26 -0.00318 -0.00013 -0.00273 0.00119 -0.00153 -0.00472 D27 -3.13435 -0.00005 -0.00133 0.00152 0.00019 -3.13416 D28 -0.00293 -0.00000 0.00017 -0.00042 -0.00025 -0.00319 D29 -3.13607 0.00004 0.00150 -0.00134 0.00016 -3.13590 D30 1.14767 0.00099 0.01310 0.01807 0.03117 1.17884 D31 -1.35800 0.00053 0.00672 0.02338 0.03010 -1.32790 D32 -2.66418 0.00088 0.00753 0.02465 0.03218 -2.63200 D33 -3.02598 0.00042 0.01104 0.01409 0.02513 -3.00085 D34 0.75153 -0.00004 0.00465 0.01941 0.02406 0.77559 D35 -0.55465 0.00031 0.00546 0.02068 0.02614 -0.52851 D36 -0.92555 0.00010 0.01068 0.01268 0.02337 -0.90218 D37 2.85196 -0.00037 0.00430 0.01800 0.02230 2.87426 D38 1.54578 -0.00001 0.00511 0.01927 0.02438 1.57016 D39 -0.03741 -0.00034 -0.00539 0.00699 0.00160 -0.03580 D40 -2.58540 -0.00036 -0.00343 0.00570 0.00227 -2.58313 D41 2.45464 0.00046 -0.00028 0.00486 0.00457 2.45922 D42 -0.09335 0.00044 0.00169 0.00356 0.00524 -0.08810 D43 0.07848 0.00002 -0.00295 0.00281 -0.00014 0.07834 D44 2.66383 0.00005 -0.00347 0.00416 0.00069 2.66452 D45 -2.38105 -0.00042 0.00192 -0.00477 -0.00285 -2.38390 D46 0.20431 -0.00040 0.00140 -0.00342 -0.00203 0.20228 D47 -2.92904 0.00007 0.00126 -0.00011 0.00115 -2.92790 D48 0.23046 0.00004 0.00178 -0.00148 0.00030 0.23075 D49 -0.30744 -0.00006 -0.00129 0.00145 0.00016 -0.30728 D50 2.85206 -0.00009 -0.00078 0.00008 -0.00069 2.85137 D51 2.23628 0.00017 -0.00024 0.00274 0.00249 2.23877 D52 -0.88741 0.00014 0.00027 0.00137 0.00164 -0.88577 D53 0.11559 0.00024 0.00344 -0.00400 -0.00056 0.11502 D54 3.12001 0.00016 -0.00151 0.00134 -0.00017 3.11984 D55 -2.45986 0.00015 0.00505 -0.00509 -0.00004 -2.45990 D56 0.54456 0.00006 0.00010 0.00026 0.00036 0.54492 D57 1.28609 -0.00010 0.00347 -0.00487 -0.00140 1.28470 D58 -1.99267 -0.00018 -0.00148 0.00048 -0.00100 -1.99367 D59 -0.20490 0.00011 0.00146 -0.00113 0.00033 -0.20457 D60 -2.55418 0.00007 0.00257 -0.00284 -0.00027 -2.55445 D61 2.28647 0.00037 0.00285 -0.00063 0.00222 2.28869 D62 -0.06280 0.00033 0.00396 -0.00235 0.00161 -0.06119 D63 3.13584 0.00005 0.00264 -0.00404 -0.00141 3.13443 D64 -0.19782 0.00009 0.00108 -0.00069 0.00039 -0.19743 D65 -0.02389 0.00008 0.00213 -0.00269 -0.00056 -0.02445 D66 2.92563 0.00013 0.00058 0.00066 0.00124 2.92687 D67 -2.81799 -0.00001 -0.00140 0.00237 0.00097 -2.81702 D68 0.52578 -0.00002 0.00366 -0.00814 -0.00448 0.52130 D69 0.51163 -0.00004 0.00011 -0.00084 -0.00073 0.51090 D70 -2.42779 -0.00005 0.00517 -0.01134 -0.00618 -2.43397 D71 -0.27747 -0.00000 -0.00128 0.00233 0.00105 -0.27643 D72 2.64791 0.00002 -0.00669 0.01360 0.00691 2.65483 D73 2.73749 -0.00012 -0.00429 0.00410 -0.00018 2.73731 D74 -0.26203 0.00002 0.00107 -0.00173 -0.00067 -0.26270 D75 -0.10363 -0.00002 0.00092 0.00182 0.00274 -0.10089 D76 3.02622 -0.00010 -0.00064 0.00145 0.00080 3.02703 D77 1.22233 0.00020 0.00165 0.00101 0.00267 1.22500 D78 -1.93100 0.00012 0.00009 0.00064 0.00073 -1.93027 D79 -2.71340 0.00005 0.00073 0.00186 0.00260 -2.71081 D80 0.41645 -0.00003 -0.00083 0.00149 0.00066 0.41711 D81 0.00765 0.00013 0.00245 -0.00054 0.00191 0.00956 D82 3.14003 0.00008 0.00097 0.00049 0.00146 3.14149 D83 -3.12127 0.00002 0.00163 -0.00223 -0.00060 -3.12186 D84 0.01111 -0.00002 0.00016 -0.00120 -0.00104 0.01006 D85 -2.95911 -0.00001 -0.00110 0.00167 0.00057 -2.95854 D86 0.18329 -0.00002 -0.00107 0.00143 0.00036 0.18365 D87 0.19208 0.00003 0.00044 0.00060 0.00104 0.19311 D88 -2.94870 0.00003 0.00046 0.00036 0.00082 -2.94788 D89 -3.13198 -0.00001 0.00029 -0.00077 -0.00047 -3.13246 D90 0.02247 -0.00000 0.00087 -0.00181 -0.00094 0.02153 D91 0.00880 -0.00000 0.00027 -0.00053 -0.00026 0.00854 D92 -3.11993 0.00000 0.00084 -0.00157 -0.00073 -3.12066 D93 3.13389 0.00000 -0.00046 0.00103 0.00057 3.13446 D94 -0.00716 0.00001 -0.00069 0.00151 0.00082 -0.00635 D95 -0.00691 -0.00000 -0.00044 0.00080 0.00035 -0.00655 D96 3.13522 -0.00000 -0.00067 0.00127 0.00061 3.13583 D97 -0.00460 0.00000 0.00008 -0.00014 -0.00006 -0.00466 D98 -3.14007 0.00000 0.00017 -0.00025 -0.00008 -3.14015 D99 3.12432 -0.00000 -0.00049 0.00090 0.00041 3.12473 D100 -0.01114 0.00000 -0.00040 0.00079 0.00039 -0.01075 D101 -0.00158 0.00000 -0.00027 0.00056 0.00029 -0.00129 D102 -3.13973 0.00001 -0.00008 0.00029 0.00021 -3.13952 D103 3.13391 -0.00000 -0.00035 0.00066 0.00030 3.13421 D104 -0.00424 0.00000 -0.00016 0.00038 0.00023 -0.00402 D105 0.00345 -0.00000 0.00011 -0.00030 -0.00020 0.00325 D106 -3.13988 0.00000 0.00031 -0.00057 -0.00026 -3.14013 D107 3.14159 -0.00001 -0.00009 -0.00003 -0.00012 3.14147 D108 -0.00173 -0.00000 0.00012 -0.00030 -0.00018 -0.00191 D109 0.00086 0.00000 0.00026 -0.00038 -0.00013 0.00073 D110 -3.14128 0.00000 0.00048 -0.00087 -0.00039 3.14152 D111 -3.13899 -0.00000 0.00005 -0.00012 -0.00007 -3.13907 D112 0.00206 -0.00000 0.00028 -0.00060 -0.00033 0.00173 Item Value Threshold Converged? Maximum Force 0.002260 0.000002 NO RMS Force 0.000357 0.000001 NO Maximum Displacement 0.170958 0.000006 NO RMS Displacement 0.025601 0.000004 NO Predicted change in Energy=-7.116794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648923 5.280189 7.274676 2 9 0 -1.122479 8.014158 3.886147 3 9 0 3.877368 9.692020 3.906707 4 8 0 3.112486 5.641124 4.853435 5 1 0 3.319697 5.404613 3.929608 6 7 0 5.296222 7.448751 0.948883 7 7 0 4.424886 6.022957 2.456746 8 7 0 4.988552 7.084517 3.082874 9 7 0 2.042600 7.519311 8.464025 10 7 0 -0.451415 9.379941 15.416839 11 6 0 4.631841 6.291132 1.179718 12 6 0 5.498090 7.921269 2.166929 13 6 0 4.947319 7.183269 4.531998 14 6 0 3.539036 6.937438 5.041054 15 6 0 2.428161 8.027076 4.919746 16 6 0 1.064939 7.552818 4.573399 17 6 0 0.111052 8.429229 4.209561 18 6 0 0.349850 9.851406 4.396286 19 6 0 1.636787 10.236185 4.330365 20 6 0 2.662745 9.392396 4.415639 21 6 0 3.072007 7.568054 6.287319 22 6 0 2.291668 6.898886 7.347654 23 6 0 1.004660 5.495080 8.849375 24 6 0 1.313667 6.736419 9.331600 25 6 0 0.935251 7.287481 10.647261 26 6 0 0.388656 6.475513 11.648602 27 6 0 0.028191 7.008879 12.875065 28 6 0 0.216929 8.373895 13.119955 29 6 0 0.768651 9.194258 12.130185 30 6 0 1.123438 8.650363 10.906122 31 6 0 -0.152712 8.930741 14.390305 32 1 0 4.291975 5.628446 0.397813 33 1 0 5.992775 8.844012 2.428695 34 1 0 0.844882 6.495325 4.632981 35 1 0 -0.466100 10.474481 4.755178 36 1 0 3.703909 8.348334 6.697845 37 1 0 0.435022 4.708723 9.321286 38 1 0 0.250975 5.413627 11.479779 39 1 0 -0.392967 6.373769 13.645448 40 1 0 0.915116 10.250689 12.322566 41 1 0 1.551124 9.278110 10.134194 42 1 0 5.317648 8.165407 4.812464 43 1 0 5.593578 6.415705 4.964674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.161141 0.000000 3 F 5.981090 5.273909 0.000000 4 O 2.852139 4.949936 4.229787 0.000000 5 H 3.741182 5.152139 4.323584 0.975873 0.000000 6 N 7.617158 7.081450 3.974182 4.825116 4.119451 7 N 5.609823 6.064761 3.982987 2.759041 1.942451 8 N 5.655080 6.233312 2.951695 2.955993 2.514780 9 N 2.565775 5.587446 5.371795 4.208159 5.163705 10 N 9.354902 11.630672 12.301174 11.758641 12.727174 11 C 6.860635 6.588306 4.423995 4.028293 3.173253 12 C 6.919571 6.840780 2.964646 4.255289 3.766430 13 C 4.692910 6.160352 2.798145 2.418293 2.485084 14 C 3.362747 4.921672 2.998155 1.377525 1.906036 15 C 3.701121 3.698045 2.428680 2.483036 2.941517 16 C 3.578096 2.338792 3.595889 2.815216 3.180123 17 C 4.655795 1.341074 3.983904 4.146892 4.418379 18 C 5.555964 2.409040 3.564894 5.056443 5.367657 19 C 5.764634 3.570474 2.344313 4.854470 5.131947 20 C 5.110007 4.062983 1.350590 3.803417 4.070654 21 C 2.869558 4.853694 3.290464 2.402233 3.209459 22 C 1.743166 4.988212 4.707033 2.911501 3.869462 23 C 1.714914 5.958532 7.092018 4.520155 5.437985 24 C 2.542428 6.100850 6.688617 4.948675 5.914336 25 C 3.989095 7.104573 7.737760 6.404628 7.372762 26 C 4.706198 8.056467 9.080417 7.368158 8.325905 27 C 6.081077 9.117854 10.121603 8.702309 9.665861 28 C 6.766750 9.337378 10.001010 9.175382 10.144273 29 C 6.298475 8.540092 8.805537 8.430268 9.387156 30 C 4.982129 7.397901 7.593483 7.046052 8.001886 31 C 8.197841 10.588574 11.257305 10.603537 11.572267 32 H 7.375517 6.868508 5.384874 4.609113 3.670014 33 H 7.419799 7.310244 2.716355 4.943068 4.607337 34 H 3.016884 2.595211 4.465681 2.433164 2.794475 35 H 6.148322 2.690584 4.494203 6.014755 6.381018 36 H 3.737542 5.595653 3.102584 3.328756 4.059094 37 H 2.447190 6.549232 8.124079 5.291491 6.154331 38 H 4.433391 8.143241 9.423735 7.221387 8.149982 39 H 6.778788 9.923055 11.139552 9.493391 10.446084 40 H 7.122187 8.962535 8.939448 9.047898 9.985399 41 H 4.916278 6.912584 6.660655 6.599389 7.525205 42 H 5.276979 6.508162 2.285902 3.352077 3.520401 43 H 4.710182 6.987395 3.846936 2.601570 2.695219 6 7 8 9 10 6 N 0.000000 7 N 2.250726 0.000000 8 N 2.186605 1.355237 0.000000 9 N 8.189529 6.633382 6.150160 0.000000 10 N 15.687146 14.248215 13.674388 7.617327 0.000000 11 C 1.354536 1.321192 2.092535 7.827753 15.429706 12 C 1.321991 2.199852 1.341170 7.194122 14.597412 13 C 3.609837 2.434323 1.453070 4.900117 12.347123 14 C 4.482745 2.880912 2.440737 3.780824 11.381846 15 C 4.932341 3.750970 3.289092 3.601165 10.968644 16 C 5.572405 4.255577 4.223235 4.011721 11.100355 17 C 6.203172 5.241342 5.183404 4.760178 11.261585 18 C 6.490295 5.918171 5.558622 4.985034 11.059697 19 C 5.709263 5.388436 4.766926 4.963187 11.313869 20 C 4.767741 4.277327 3.537223 4.503604 11.433483 21 C 5.784485 4.346366 3.765027 2.408340 9.952163 22 C 7.090414 5.407296 5.049356 1.301247 8.876478 23 C 9.200658 7.269271 7.186811 2.307233 7.768132 24 C 9.307959 7.579731 7.257585 1.377298 6.865410 25 C 10.634971 8.992280 8.584311 2.458961 5.389815 26 C 11.811663 10.049188 9.741747 3.737188 4.831255 27 C 13.045284 11.350962 10.977154 4.876029 3.508927 28 C 13.220821 11.702044 11.188114 5.073566 2.595089 29 C 12.188815 10.816683 10.203550 4.227189 3.510716 30 C 10.862900 9.444298 8.865336 2.843937 4.833116 31 C 14.579403 13.107991 12.557832 6.475517 1.159644 32 H 2.150744 2.100597 3.132876 8.584802 16.190880 33 H 2.149833 3.227602 2.128904 7.333752 14.508848 34 H 5.856281 4.216107 4.463181 4.142460 11.238015 35 H 7.539713 7.001471 6.636391 5.364900 10.717707 36 H 6.032849 4.890205 4.039252 2.562541 9.713484 37 H 10.061617 8.047865 8.080645 3.349419 7.730577 38 H 11.853101 9.960318 9.784913 4.091283 5.632534 39 H 13.954398 12.186953 11.875769 5.838784 3.489743 40 H 12.506223 11.292768 10.582507 4.860040 3.492869 41 H 10.086736 8.820303 8.145482 2.474750 5.650386 42 H 3.929544 3.307042 2.065940 4.947451 12.133010 43 H 4.157184 2.794601 2.086753 5.106158 12.432875 11 12 13 14 15 11 C 0.000000 12 C 2.093399 0.000000 13 C 3.483276 2.538020 0.000000 14 C 4.064708 3.614749 1.517508 0.000000 15 C 4.675203 4.124762 2.684868 1.560792 0.000000 16 C 5.082491 5.057636 3.900148 2.592017 1.484335 17 C 5.847130 5.783644 5.004583 3.829869 2.456640 18 C 6.430964 5.932944 5.317339 4.367819 2.814527 19 C 5.870296 4.994893 4.507835 3.873676 2.419464 20 C 4.895545 3.906417 3.180104 2.680644 1.474195 21 C 5.491011 4.794607 2.597308 1.472742 1.579714 22 C 6.624894 6.177890 3.880886 2.622560 2.680706 23 C 8.521372 8.410255 6.085580 4.796537 4.886650 24 C 8.812590 8.381275 6.036495 4.837506 4.729941 25 C 10.212338 9.650762 7.314642 6.191267 5.964914 26 C 11.297617 10.867320 8.481060 7.334709 7.200308 27 C 12.589277 12.058873 9.686846 8.585037 8.371599 28 C 12.899559 12.168168 9.876598 8.852596 8.500192 29 C 11.969341 11.102008 8.901561 7.938769 7.490442 30 C 10.605555 9.800135 7.576535 6.570255 6.158529 31 C 14.296121 13.504129 11.236111 10.247476 9.857434 32 H 1.079832 3.137120 4.465247 4.882628 5.447486 33 H 3.151076 1.079208 2.876618 4.059591 4.424838 34 H 5.129111 5.455921 4.160944 2.760517 2.221547 35 H 7.501555 6.984947 6.339321 5.351030 3.793892 36 H 5.961783 4.891898 2.755783 2.182377 2.211871 37 H 9.295291 9.334877 7.030041 5.737809 5.861538 38 H 11.227344 10.979510 8.570818 7.388540 7.389471 39 H 13.440608 12.994449 10.593815 9.477023 9.318265 40 H 12.395774 11.382742 9.293045 8.419205 7.876262 41 H 9.929527 8.994269 6.878016 5.947320 5.433668 42 H 4.144886 2.662897 1.086463 2.173389 2.894785 43 H 3.907217 3.178556 1.092709 2.121127 3.552239 16 17 18 19 20 16 C 0.000000 17 C 1.345502 0.000000 18 C 2.413758 1.454124 0.000000 19 C 2.754367 2.368026 1.344844 0.000000 20 C 2.441705 2.735196 2.358082 1.331106 0.000000 21 C 2.639333 3.718327 4.024903 3.606723 2.645545 22 C 3.103060 4.116390 4.604195 4.546479 3.866782 23 C 4.745723 5.561982 6.263893 6.580206 6.131585 24 C 4.834133 5.526950 5.915185 6.112701 5.748121 25 C 6.081037 6.589907 6.781673 7.006438 6.800589 26 C 7.188633 7.696324 7.999641 8.322083 8.123758 27 C 8.383816 8.781527 8.948358 9.274426 9.175179 28 C 8.627683 8.911195 8.848905 9.096209 9.098598 29 C 7.738678 7.984610 7.773059 7.916847 7.946136 30 C 6.427395 6.776264 6.664751 6.783726 6.711665 31 C 9.987641 10.196501 10.048911 10.300916 10.374675 32 H 5.617160 6.312996 7.025775 6.614095 5.741484 33 H 5.527251 6.159398 6.060433 4.952689 3.916346 34 H 1.081789 2.111345 3.400641 3.835717 3.427082 35 H 3.303520 2.194051 1.087567 2.158561 3.328043 36 H 3.479982 4.371123 4.336601 3.666324 2.717084 37 H 5.570287 6.330629 7.121100 7.543631 7.138972 38 H 7.275765 7.872071 8.359398 8.734509 8.458682 39 H 9.263785 9.670312 9.909225 10.286347 10.180317 40 H 8.206738 8.353748 7.956436 8.024730 8.143118 41 H 5.842555 6.155948 5.890274 5.882999 5.826717 42 H 4.303249 5.248022 5.262586 4.250798 2.951521 43 H 4.685584 5.889191 6.294743 5.536661 4.213302 21 22 23 24 25 21 C 0.000000 22 C 1.476830 0.000000 23 C 3.890408 2.425330 0.000000 24 C 3.612619 2.217864 1.367095 0.000000 25 C 4.863490 3.588631 2.539667 1.475748 0.000000 26 C 6.094044 4.722166 3.029254 2.508429 1.400265 27 C 7.278453 5.973918 4.410358 3.779263 2.421464 28 C 7.448877 6.308696 5.210177 4.270339 2.794727 29 C 6.487609 5.519141 4.950084 3.764319 2.421285 30 C 5.128513 4.134625 3.768306 2.485657 1.399954 31 C 8.826897 7.726730 6.621569 5.705770 4.230171 32 H 6.319548 7.342720 9.069351 9.482113 10.911973 33 H 5.004791 6.455840 8.793280 8.601517 9.774771 34 H 2.974503 3.102500 4.336358 4.728097 6.066897 35 H 4.828352 5.206832 6.612112 6.171249 6.843785 36 H 1.084744 2.125460 4.478402 3.904893 4.938498 37 H 4.932992 3.484131 1.079604 2.209904 2.942521 38 H 6.289786 4.841990 2.737462 2.737474 2.161630 39 H 8.220366 6.866237 5.072255 4.653322 3.404139 40 H 6.947871 6.154610 5.889558 4.631935 3.404065 41 H 4.476139 3.738170 4.032456 2.675956 2.145960 42 H 2.752259 4.145820 6.482990 6.204551 7.349898 43 H 3.071746 4.100570 6.082485 6.122952 7.399446 26 27 28 29 30 26 C 0.000000 27 C 1.385145 0.000000 28 C 2.407950 1.399593 0.000000 29 C 2.787094 2.424666 1.398941 0.000000 30 C 2.412707 2.787610 2.408164 1.385651 0.000000 31 C 3.719967 2.454023 1.435444 2.454891 3.721116 32 H 11.938747 13.257724 13.638049 12.758424 11.384031 33 H 11.046385 12.168427 12.160775 11.024203 9.778277 34 H 7.030467 8.298353 8.715049 7.968571 6.638831 35 H 8.015089 8.842357 8.651502 7.586456 6.609701 36 H 6.245667 7.311846 7.307748 6.232307 4.945669 37 H 2.922345 4.252714 5.283081 5.302948 4.303737 38 H 1.084001 2.131029 3.384453 3.870941 3.400990 39 H 2.146784 1.083619 2.156065 3.405955 3.871211 40 H 3.870832 3.406057 2.155378 1.083748 2.147267 41 H 3.391064 3.870543 3.393000 2.145525 1.082984 42 H 8.595550 9.711922 9.750651 8.677612 7.413450 43 H 8.471699 9.690185 9.962504 9.074406 7.763804 31 32 33 34 35 31 C 0.000000 32 H 15.048263 0.000000 33 H 13.448221 4.166181 0.000000 34 H 10.106029 5.529066 6.072562 0.000000 35 H 9.763044 8.069074 7.056062 4.191335 0.000000 36 H 8.624770 6.887235 4.869316 3.983885 5.067882 37 H 6.623128 9.764750 9.772258 5.033898 7.409814 38 H 4.583036 11.797702 11.254240 6.957114 8.446698 39 H 2.674068 14.071390 13.141360 9.097891 9.790715 40 H 2.675456 13.227549 11.209373 8.557886 7.695662 41 H 4.597630 10.753112 8.904573 6.205322 5.868076 42 H 11.056473 5.193970 2.568785 4.777763 6.227909 43 H 11.322004 4.813539 3.533726 4.760932 7.296386 36 37 38 39 40 36 H 0.000000 37 H 5.551111 0.000000 38 H 6.588031 2.278126 0.000000 39 H 8.303764 4.707051 2.454925 0.000000 40 H 6.560016 6.320726 4.954649 4.300187 0.000000 41 H 4.160224 4.773448 4.293625 4.954149 2.477779 42 H 2.488428 7.491206 8.814564 10.669709 8.951666 43 H 3.210886 6.964521 8.484937 10.544967 9.525424 41 42 43 41 H 0.000000 42 H 6.614047 0.000000 43 H 7.159521 1.777854 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3242865 0.0640772 0.0618301 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.5889934479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.5548732363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.020657 -0.018731 0.012374 Rot= 1.000000 0.000419 -0.000138 -0.000846 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3099 1139. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2061 1761. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30292133 A.U. after 12 cycles NFock= 12 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 0.000155346 -0.000474783 -0.000376226 2 9 0.000250662 0.000051025 0.000221984 3 9 0.000153360 0.000082731 0.000203372 4 8 0.000664944 -0.000148843 0.000846598 5 1 -0.000139110 -0.000025021 -0.001490007 6 7 0.000444047 0.000697245 -0.000151579 7 7 -0.000774525 -0.000818938 0.001760859 8 7 0.000061248 -0.001237284 -0.000178029 9 7 -0.000186952 -0.000324204 0.000214235 10 7 0.000072734 -0.000109746 -0.000252266 11 6 0.000966640 0.001802831 0.001679688 12 6 -0.000347769 -0.001193604 -0.001733304 13 6 -0.000939484 0.000219961 -0.001012181 14 6 -0.000170415 -0.000169705 -0.000068361 15 6 0.000215102 0.000828046 -0.000216014 16 6 -0.000064554 -0.000273971 -0.000037054 17 6 -0.000245883 0.000206839 -0.000115578 18 6 0.000299966 -0.000615827 -0.000469259 19 6 0.000100270 0.000458572 0.000145079 20 6 -0.000432255 -0.000035213 0.000296060 21 6 -0.000327976 -0.000421836 0.000329155 22 6 -0.000449004 -0.000220746 0.000595292 23 6 0.000449275 0.000579732 -0.000491466 24 6 0.000221838 0.000498375 0.000028718 25 6 0.000050020 0.000127702 -0.000048098 26 6 0.000176409 0.000589138 -0.000209003 27 6 0.000214681 0.000584802 -0.000256762 28 6 -0.000063557 0.000006888 0.000165622 29 6 -0.000216522 -0.000689904 0.000142836 30 6 -0.000066236 -0.000557528 -0.000125539 31 6 -0.000168883 0.000221307 0.000570759 32 1 0.000004397 -0.000025506 -0.000158214 33 1 0.000043978 0.000255006 -0.000263585 34 1 -0.000166735 -0.000102570 -0.000076812 35 1 -0.000141905 0.000142240 0.000145310 36 1 0.000099990 0.000267680 0.000170772 37 1 -0.000182212 -0.000179941 0.000089180 38 1 0.000013284 -0.000357189 -0.000116431 39 1 -0.000123010 -0.000027141 0.000321995 40 1 -0.000024069 0.000230064 0.000186408 41 1 0.000150472 0.000042331 -0.000318821 42 1 0.000099973 0.000458386 0.000081981 43 1 0.000322420 -0.000341398 -0.000031313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802831 RMS 0.000500572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880792 RMS 0.000391608 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= 2.45D-05 DEPred=-7.12D-05 R=-3.44D-01 Trust test=-3.44D-01 RLast= 8.41D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00902 0.01035 0.01074 0.01089 0.01206 Eigenvalues --- 0.01433 0.01567 0.01612 0.01612 0.01641 Eigenvalues --- 0.01697 0.01746 0.01787 0.01875 0.02017 Eigenvalues --- 0.02033 0.02097 0.02103 0.02104 0.02153 Eigenvalues --- 0.02158 0.02187 0.02188 0.02208 0.02213 Eigenvalues --- 0.02217 0.02227 0.02277 0.02382 0.02450 Eigenvalues --- 0.02493 0.02525 0.02551 0.02559 0.02633 Eigenvalues --- 0.02736 0.02918 0.04543 0.04723 0.05365 Eigenvalues --- 0.06381 0.09122 0.09245 0.11460 0.12714 Eigenvalues --- 0.14024 0.15741 0.15858 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16059 Eigenvalues --- 0.16063 0.17453 0.19139 0.20599 0.20618 Eigenvalues --- 0.22019 0.22504 0.22913 0.23132 0.23191 Eigenvalues --- 0.23529 0.23807 0.24147 0.24214 0.24552 Eigenvalues --- 0.24753 0.24921 0.24994 0.24999 0.25000 Eigenvalues --- 0.25000 0.29051 0.30175 0.30526 0.31160 Eigenvalues --- 0.31712 0.33324 0.33743 0.34293 0.34792 Eigenvalues --- 0.34898 0.35018 0.35127 0.35181 0.35308 Eigenvalues --- 0.35387 0.35424 0.35512 0.35613 0.35749 Eigenvalues --- 0.35835 0.35931 0.35987 0.36803 0.40224 Eigenvalues --- 0.41871 0.41989 0.42531 0.45678 0.45911 Eigenvalues --- 0.46309 0.46783 0.47944 0.48325 0.48596 Eigenvalues --- 0.49636 0.49773 0.51773 0.53206 0.54317 Eigenvalues --- 0.54849 0.55926 0.56913 0.58165 0.60963 Eigenvalues --- 0.63467 0.64272 1.28191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.36647817D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36985 0.32235 0.30780 Iteration 1 RMS(Cart)= 0.01596184 RMS(Int)= 0.00007257 Iteration 2 RMS(Cart)= 0.00014957 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29411 -0.00002 0.00010 -0.00010 -0.00001 3.29410 R2 3.24072 0.00017 0.00079 -0.00048 0.00031 3.24103 R3 2.53426 -0.00030 -0.00167 0.00135 -0.00032 2.53394 R4 2.55225 0.00008 0.00122 -0.00099 0.00023 2.55247 R5 1.84413 0.00139 0.00404 -0.00227 0.00177 1.84590 R6 2.60315 0.00009 0.00084 -0.00075 0.00008 2.60323 R7 2.55970 -0.00027 -0.00103 0.00048 -0.00055 2.55915 R8 2.49820 -0.00160 -0.00230 0.00098 -0.00132 2.49688 R9 2.56103 -0.00128 0.00010 -0.00114 -0.00104 2.55999 R10 2.49669 0.00020 0.00014 0.00009 0.00023 2.49692 R11 2.53444 0.00083 0.00157 -0.00076 0.00081 2.53526 R12 2.74590 -0.00091 -0.00131 0.00079 -0.00052 2.74539 R13 2.45900 -0.00016 -0.00073 0.00057 -0.00016 2.45884 R14 2.60272 -0.00084 -0.00099 0.00009 -0.00090 2.60182 R15 2.19141 -0.00028 -0.00028 0.00016 -0.00012 2.19129 R16 2.04059 0.00013 0.00066 -0.00048 0.00018 2.04077 R17 2.03941 0.00017 0.00076 -0.00045 0.00030 2.03971 R18 2.86767 -0.00014 0.00022 0.00008 0.00030 2.86798 R19 2.05312 0.00047 0.00099 -0.00038 0.00061 2.05373 R20 2.06492 0.00042 0.00136 -0.00068 0.00069 2.06561 R21 2.94947 0.00045 -0.00175 0.00235 0.00060 2.95007 R22 2.78308 0.00057 0.00137 -0.00089 0.00049 2.78357 R23 2.80499 0.00023 0.00160 -0.00119 0.00041 2.80540 R24 2.78583 -0.00000 0.00166 -0.00176 -0.00009 2.78573 R25 2.98523 0.00001 -0.00089 0.00117 0.00028 2.98550 R26 2.54263 -0.00000 0.00020 -0.00015 0.00004 2.54267 R27 2.04428 0.00013 0.00057 -0.00039 0.00018 2.04446 R28 2.74790 -0.00016 0.00089 -0.00100 -0.00011 2.74779 R29 2.54139 0.00003 -0.00165 0.00161 -0.00004 2.54134 R30 2.05520 0.00024 0.00075 -0.00039 0.00036 2.05556 R31 2.51543 -0.00002 -0.00187 0.00178 -0.00010 2.51533 R32 2.79080 0.00010 0.00024 -0.00013 0.00011 2.79091 R33 2.04987 0.00032 0.00099 -0.00051 0.00048 2.05035 R34 2.58343 0.00017 0.00009 0.00008 0.00017 2.58360 R35 2.04016 0.00027 0.00091 -0.00052 0.00039 2.04055 R36 2.78876 0.00007 -0.00019 0.00029 0.00010 2.78885 R37 2.64612 -0.00021 -0.00053 0.00029 -0.00024 2.64588 R38 2.64553 -0.00045 -0.00047 -0.00003 -0.00050 2.64503 R39 2.61754 0.00044 0.00042 0.00005 0.00047 2.61801 R40 2.04847 0.00037 0.00115 -0.00061 0.00054 2.04901 R41 2.64485 -0.00036 -0.00046 0.00006 -0.00040 2.64445 R42 2.04774 0.00029 0.00094 -0.00050 0.00044 2.04818 R43 2.64362 -0.00021 -0.00027 0.00003 -0.00024 2.64338 R44 2.71260 0.00035 0.00050 -0.00006 0.00044 2.71304 R45 2.61850 0.00050 0.00045 0.00007 0.00052 2.61902 R46 2.04799 0.00025 0.00091 -0.00052 0.00038 2.04837 R47 2.04654 0.00031 0.00079 -0.00034 0.00046 2.04700 A1 1.55452 -0.00065 -0.00155 0.00028 -0.00127 1.55324 A2 1.86634 -0.00026 -0.00026 0.00011 -0.00015 1.86619 A3 1.79604 -0.00107 -0.00147 -0.00124 -0.00271 1.79334 A4 1.79509 -0.00148 -0.00181 -0.00071 -0.00252 1.79257 A5 1.90836 0.00059 -0.00048 0.00095 0.00047 1.90883 A6 2.09692 -0.00188 -0.00205 0.00043 -0.00163 2.09529 A7 2.27768 0.00129 0.00255 -0.00139 0.00116 2.27885 A8 1.95055 0.00007 0.00034 -0.00038 -0.00004 1.95052 A9 1.99876 0.00160 0.00250 0.00090 0.00339 2.00216 A10 2.15971 -0.00090 -0.00189 -0.00013 -0.00203 2.15768 A11 2.12472 -0.00070 -0.00060 -0.00076 -0.00137 2.12335 A12 1.92648 0.00036 0.00125 0.00011 0.00136 1.92784 A13 2.21315 -0.00050 -0.00193 0.00037 -0.00156 2.21159 A14 2.14354 0.00014 0.00066 -0.00047 0.00020 2.14374 A15 1.92823 -0.00074 0.00022 0.00068 0.00089 1.92912 A16 1.88516 0.00079 0.00137 -0.00004 0.00133 1.88649 A17 1.90749 -0.00050 -0.00311 0.00032 -0.00279 1.90470 A18 1.95645 0.00026 0.00156 -0.00102 0.00054 1.95699 A19 1.87784 0.00022 -0.00045 0.00014 -0.00031 1.87752 A20 1.90835 -0.00006 0.00026 -0.00005 0.00021 1.90856 A21 1.97591 -0.00090 -0.00279 0.00185 -0.00093 1.97498 A22 2.01086 0.00065 0.00248 -0.00034 0.00213 2.01299 A23 2.00425 0.00043 -0.00065 -0.00020 -0.00086 2.00339 A24 2.11922 0.00006 0.00105 -0.00226 -0.00121 2.11801 A25 2.10458 0.00046 0.00169 -0.00018 0.00151 2.10609 A26 2.03615 -0.00020 0.00009 -0.00038 -0.00029 2.03586 A27 2.16505 0.00012 -0.00027 0.00040 0.00013 2.16518 A28 1.94149 0.00013 -0.00002 0.00047 0.00045 1.94195 A29 2.07542 0.00002 0.00091 0.00028 0.00120 2.07661 A30 2.09473 -0.00023 -0.00126 -0.00050 -0.00176 2.09297 A31 2.10143 -0.00024 0.00020 -0.00048 -0.00027 2.10115 A32 2.07865 0.00029 0.00072 -0.00005 0.00067 2.07932 A33 2.10298 -0.00004 -0.00094 0.00055 -0.00039 2.10259 A34 2.11263 -0.00010 0.00048 -0.00087 -0.00039 2.11223 A35 2.07685 0.00001 0.00011 -0.00025 -0.00014 2.07670 A36 2.07820 0.00008 -0.00088 0.00116 0.00028 2.07848 A37 2.01605 0.00033 -0.00070 0.00147 0.00078 2.01683 A38 2.07087 -0.00014 -0.00026 -0.00034 -0.00060 2.07027 A39 2.17755 -0.00021 -0.00013 -0.00070 -0.00082 2.17673 A40 2.15683 -0.00034 0.00300 -0.00337 -0.00037 2.15646 A41 2.06852 -0.00009 0.00008 -0.00069 -0.00061 2.06791 A42 2.12750 -0.00005 0.00163 -0.00135 0.00028 2.12778 A43 2.07870 0.00016 -0.00201 0.00248 0.00047 2.07917 A44 2.19089 -0.00004 0.00044 0.00007 0.00050 2.19140 A45 2.03033 0.00014 0.00107 -0.00054 0.00053 2.03086 A46 2.13870 0.00026 0.00198 -0.00095 0.00103 2.13974 A47 1.93482 -0.00022 -0.00034 -0.00076 -0.00110 1.93372 A48 1.94123 -0.00012 -0.00163 0.00087 -0.00077 1.94046 A49 1.99116 0.00044 0.00103 -0.00009 0.00094 1.99209 A50 2.19633 0.00014 0.00037 -0.00017 0.00020 2.19653 A51 2.09563 -0.00058 -0.00139 0.00024 -0.00116 2.09447 A52 1.93132 0.00046 0.00128 -0.00018 0.00109 1.93241 A53 2.10404 -0.00024 0.00014 -0.00067 -0.00053 2.10350 A54 2.24779 -0.00022 -0.00143 0.00088 -0.00055 2.24724 A55 1.99717 -0.00032 -0.00110 0.00033 -0.00076 1.99641 A56 2.07720 -0.00016 -0.00048 0.00017 -0.00031 2.07689 A57 2.20878 0.00047 0.00157 -0.00051 0.00107 2.20984 A58 2.11894 0.00038 0.00131 -0.00048 0.00083 2.11977 A59 2.08737 -0.00013 -0.00040 0.00013 -0.00028 2.08709 A60 2.07688 -0.00025 -0.00091 0.00035 -0.00056 2.07632 A61 2.10771 0.00014 0.00056 -0.00025 0.00032 2.10802 A62 2.10162 -0.00015 -0.00080 0.00039 -0.00042 2.10120 A63 2.07379 0.00001 0.00024 -0.00014 0.00010 2.07389 A64 2.08907 0.00020 0.00093 -0.00048 0.00045 2.08953 A65 2.10012 0.00009 0.00062 -0.00023 0.00039 2.10051 A66 2.09398 -0.00029 -0.00156 0.00071 -0.00085 2.09313 A67 2.09592 -0.00044 -0.00201 0.00103 -0.00098 2.09494 A68 2.09262 0.00019 0.00084 -0.00042 0.00042 2.09304 A69 2.09464 0.00026 0.00117 -0.00061 0.00056 2.09520 A70 2.08956 0.00031 0.00153 -0.00083 0.00070 2.09026 A71 2.09364 -0.00031 -0.00178 0.00090 -0.00087 2.09276 A72 2.09999 0.00000 0.00024 -0.00007 0.00017 2.10016 A73 2.10720 0.00004 -0.00011 0.00017 0.00006 2.10726 A74 2.07783 -0.00019 -0.00095 0.00035 -0.00061 2.07722 A75 2.09815 0.00015 0.00107 -0.00052 0.00055 2.09870 A76 3.14099 0.00000 -0.00009 0.00009 -0.00001 3.14098 A77 3.14174 -0.00000 -0.00002 0.00003 0.00001 3.14175 D1 0.00854 0.00006 0.00004 0.00309 0.00313 0.01168 D2 3.13717 0.00003 0.00057 0.00077 0.00133 3.13850 D3 -0.00982 -0.00005 0.00008 -0.00292 -0.00283 -0.01265 D4 3.12257 -0.00005 -0.00105 -0.00090 -0.00195 3.12061 D5 -0.83495 -0.00018 -0.00363 -0.00144 -0.00507 -0.84002 D6 1.71301 -0.00044 -0.00218 -0.00336 -0.00553 1.70748 D7 2.93587 -0.00034 -0.00188 -0.00340 -0.00528 2.93060 D8 -0.00839 -0.00000 -0.00021 0.00046 0.00025 -0.00814 D9 3.13401 -0.00000 -0.00001 -0.00033 -0.00034 3.13367 D10 0.00710 0.00002 0.00051 0.00015 0.00066 0.00777 D11 -3.13016 0.00004 0.00325 -0.00237 0.00089 -3.12927 D12 -0.00127 0.00004 0.00050 0.00090 0.00140 0.00013 D13 3.11999 0.00008 0.00114 0.00055 0.00169 3.12168 D14 0.00610 -0.00002 -0.00018 -0.00085 -0.00103 0.00507 D15 -3.13629 -0.00002 -0.00037 -0.00007 -0.00044 -3.13673 D16 -0.00391 -0.00004 -0.00067 -0.00069 -0.00136 -0.00527 D17 3.13356 -0.00006 -0.00330 0.00171 -0.00159 3.13198 D18 -3.12237 -0.00004 -0.00132 -0.00032 -0.00165 -3.12402 D19 0.01510 -0.00006 -0.00395 0.00207 -0.00187 0.01323 D20 -0.85175 0.00034 -0.00234 0.00324 0.00090 -0.85085 D21 -2.99735 -0.00004 -0.00532 0.00411 -0.00121 -2.99856 D22 1.21122 -0.00014 -0.00466 0.00401 -0.00065 1.21057 D23 2.26460 0.00036 -0.00161 0.00285 0.00124 2.26584 D24 0.11900 -0.00001 -0.00458 0.00372 -0.00087 0.11814 D25 -1.95561 -0.00011 -0.00393 0.00362 -0.00031 -1.95592 D26 -0.00472 -0.00006 -0.00016 -0.00234 -0.00250 -0.00722 D27 -3.13416 -0.00003 -0.00067 -0.00016 -0.00083 -3.13499 D28 -0.00319 0.00002 0.00023 0.00000 0.00023 -0.00295 D29 -3.13590 0.00004 0.00052 0.00098 0.00150 -3.13440 D30 1.17884 -0.00101 -0.01423 -0.00574 -0.01997 1.15887 D31 -1.32790 -0.00092 -0.01619 -0.00455 -0.02074 -1.34864 D32 -2.63200 -0.00090 -0.01717 -0.00360 -0.02077 -2.65277 D33 -3.00085 -0.00034 -0.01128 -0.00602 -0.01729 -3.01814 D34 0.77559 -0.00025 -0.01324 -0.00482 -0.01807 0.75753 D35 -0.52851 -0.00023 -0.01422 -0.00388 -0.01809 -0.54660 D36 -0.90218 -0.00012 -0.01031 -0.00661 -0.01691 -0.91910 D37 2.87426 -0.00003 -0.01227 -0.00541 -0.01769 2.85657 D38 1.57016 -0.00001 -0.01325 -0.00447 -0.01771 1.55245 D39 -0.03580 -0.00001 -0.00324 -0.00032 -0.00356 -0.03936 D40 -2.58313 -0.00012 -0.00285 -0.00142 -0.00426 -2.58739 D41 2.45922 -0.00062 -0.00300 -0.00082 -0.00382 2.45539 D42 -0.08810 -0.00074 -0.00261 -0.00192 -0.00453 -0.09263 D43 0.07834 -0.00013 -0.00113 -0.00046 -0.00160 0.07674 D44 2.66452 -0.00023 -0.00187 0.00061 -0.00126 2.66327 D45 -2.38390 0.00023 0.00259 -0.00337 -0.00078 -2.38468 D46 0.20228 0.00013 0.00185 -0.00229 -0.00044 0.20184 D47 -2.92790 0.00003 -0.00020 0.00132 0.00111 -2.92678 D48 0.23075 0.00001 0.00055 0.00009 0.00063 0.23139 D49 -0.30728 0.00014 -0.00063 0.00230 0.00166 -0.30562 D50 2.85137 0.00013 0.00012 0.00107 0.00118 2.85255 D51 2.23877 -0.00007 -0.00167 0.00251 0.00084 2.23961 D52 -0.88577 -0.00008 -0.00092 0.00128 0.00036 -0.88541 D53 0.11502 -0.00019 0.00178 -0.00388 -0.00210 0.11292 D54 3.11984 -0.00006 -0.00052 -0.00044 -0.00096 3.11888 D55 -2.45990 -0.00020 0.00211 -0.00467 -0.00256 -2.46246 D56 0.54492 -0.00007 -0.00018 -0.00123 -0.00142 0.54351 D57 1.28470 -0.00009 0.00231 -0.00520 -0.00288 1.28181 D58 -1.99367 0.00004 0.00002 -0.00176 -0.00174 -1.99541 D59 -0.20457 -0.00012 0.00039 -0.00176 -0.00137 -0.20594 D60 -2.55445 0.00006 0.00123 -0.00113 0.00010 -2.55435 D61 2.28869 -0.00021 -0.00022 -0.00116 -0.00139 2.28730 D62 -0.06119 -0.00004 0.00062 -0.00053 0.00009 -0.06110 D63 3.13443 0.00008 0.00198 -0.00043 0.00155 3.13598 D64 -0.19743 0.00002 0.00020 -0.00020 0.00001 -0.19742 D65 -0.02445 0.00010 0.00123 0.00081 0.00204 -0.02241 D66 2.92687 0.00003 -0.00054 0.00105 0.00050 2.92737 D67 -2.81702 -0.00015 -0.00119 -0.00213 -0.00332 -2.82034 D68 0.52130 0.00000 0.00433 -0.00429 0.00005 0.52134 D69 0.51090 -0.00008 0.00051 -0.00229 -0.00178 0.50912 D70 -2.43397 0.00007 0.00603 -0.00445 0.00158 -2.43238 D71 -0.27643 0.00013 -0.00119 0.00323 0.00204 -0.27439 D72 2.65483 -0.00002 -0.00712 0.00560 -0.00152 2.65331 D73 2.73731 0.00010 -0.00166 0.00236 0.00071 2.73802 D74 -0.26270 -0.00004 0.00086 -0.00127 -0.00040 -0.26310 D75 -0.10089 -0.00003 -0.00135 0.00414 0.00280 -0.09809 D76 3.02703 -0.00006 -0.00077 0.00169 0.00092 3.02794 D77 1.22500 0.00021 -0.00100 0.00475 0.00375 1.22875 D78 -1.93027 0.00017 -0.00042 0.00230 0.00187 -1.92840 D79 -2.71081 -0.00000 -0.00133 0.00348 0.00215 -2.70866 D80 0.41711 -0.00003 -0.00076 0.00102 0.00027 0.41737 D81 0.00956 0.00003 -0.00019 0.00232 0.00213 0.01169 D82 3.14149 0.00000 -0.00052 0.00126 0.00074 -3.14096 D83 -3.12186 0.00003 0.00105 0.00010 0.00115 -3.12071 D84 0.01006 0.00000 0.00072 -0.00096 -0.00024 0.00983 D85 -2.95854 -0.00000 -0.00081 0.00055 -0.00026 -2.95880 D86 0.18365 -0.00001 -0.00067 0.00031 -0.00036 0.18329 D87 0.19311 0.00003 -0.00047 0.00166 0.00119 0.19430 D88 -2.94788 0.00003 -0.00033 0.00142 0.00109 -2.94679 D89 -3.13246 0.00000 0.00042 -0.00035 0.00007 -3.13239 D90 0.02153 0.00002 0.00095 -0.00056 0.00039 0.02192 D91 0.00854 0.00001 0.00028 -0.00011 0.00016 0.00870 D92 -3.12066 0.00002 0.00081 -0.00032 0.00048 -3.12018 D93 3.13446 -0.00001 -0.00055 0.00036 -0.00019 3.13427 D94 -0.00635 -0.00001 -0.00080 0.00057 -0.00023 -0.00657 D95 -0.00655 -0.00001 -0.00041 0.00013 -0.00028 -0.00683 D96 3.13583 -0.00001 -0.00066 0.00034 -0.00032 3.13551 D97 -0.00466 0.00000 0.00007 -0.00004 0.00003 -0.00463 D98 -3.14015 0.00000 0.00012 0.00000 0.00012 -3.14002 D99 3.12473 -0.00001 -0.00046 0.00017 -0.00029 3.12444 D100 -0.01075 -0.00001 -0.00041 0.00021 -0.00020 -0.01095 D101 -0.00129 -0.00001 -0.00030 0.00018 -0.00012 -0.00141 D102 -3.13952 0.00000 -0.00017 0.00022 0.00006 -3.13946 D103 3.13421 -0.00001 -0.00034 0.00013 -0.00020 3.13401 D104 -0.00402 -0.00000 -0.00021 0.00018 -0.00003 -0.00404 D105 0.00325 0.00000 0.00017 -0.00016 0.00000 0.00325 D106 -3.14013 0.00001 0.00029 -0.00012 0.00017 -3.13996 D107 3.14147 -0.00001 0.00004 -0.00021 -0.00017 3.14130 D108 -0.00191 -0.00000 0.00016 -0.00017 -0.00001 -0.00192 D109 0.00073 0.00001 0.00019 0.00001 0.00020 0.00093 D110 3.14152 0.00001 0.00044 -0.00020 0.00024 -3.14142 D111 -3.13907 0.00000 0.00006 -0.00003 0.00003 -3.13904 D112 0.00173 0.00000 0.00032 -0.00025 0.00007 0.00180 Item Value Threshold Converged? Maximum Force 0.001881 0.000002 NO RMS Force 0.000392 0.000001 NO Maximum Displacement 0.106252 0.000006 NO RMS Displacement 0.015944 0.000004 NO Predicted change in Energy=-6.775901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.655121 5.280718 7.270946 2 9 0 -1.123883 8.028210 3.886178 3 9 0 3.875664 9.711804 3.923067 4 8 0 3.114377 5.652989 4.848498 5 1 0 3.316396 5.420882 3.921420 6 7 0 5.300693 7.408836 0.940154 7 7 0 4.435082 6.001707 2.472102 8 7 0 4.989564 7.077951 3.079905 9 7 0 2.043183 7.519460 8.464327 10 7 0 -0.455110 9.371788 15.418025 11 6 0 4.645025 6.250880 1.191593 12 6 0 5.494487 7.902905 2.150176 13 6 0 4.944598 7.199687 4.526894 14 6 0 3.537768 6.950028 5.038573 15 6 0 2.425826 8.039567 4.922186 16 6 0 1.063223 7.565522 4.572201 17 6 0 0.109211 8.442928 4.211013 18 6 0 0.346534 9.864460 4.403984 19 6 0 1.633099 10.251295 4.343529 20 6 0 2.659603 9.408007 4.426378 21 6 0 3.070569 7.575340 6.287748 22 6 0 2.292240 6.901507 7.346683 23 6 0 1.008541 5.493700 8.845133 24 6 0 1.315795 6.734365 9.330453 25 6 0 0.936089 7.283529 10.646592 26 6 0 0.390503 6.470679 11.647591 27 6 0 0.028892 7.003003 12.874449 28 6 0 0.215220 8.367910 13.120579 29 6 0 0.766037 9.188909 12.131008 30 6 0 1.122195 8.646229 10.906489 31 6 0 -0.155558 8.923615 14.391360 32 1 0 4.312555 5.572220 0.420147 33 1 0 5.980568 8.834610 2.396519 34 1 0 0.843452 6.507584 4.626400 35 1 0 -0.470486 10.484636 4.766021 36 1 0 3.701048 8.355697 6.700986 37 1 0 0.439134 4.705866 9.315329 38 1 0 0.254740 5.408346 11.478181 39 1 0 -0.391505 6.367067 13.644891 40 1 0 0.910878 10.245595 12.324362 41 1 0 1.549518 9.274759 10.134658 42 1 0 5.307764 8.188628 4.793751 43 1 0 5.596352 6.442576 4.970522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.169935 0.000000 3 F 5.981105 5.275539 0.000000 4 O 2.852414 4.952836 4.232015 0.000000 5 H 3.741497 5.149318 4.327215 0.976810 0.000000 6 N 7.609074 7.094918 4.028913 4.810211 4.096016 7 N 5.592576 6.083454 4.022818 2.741007 1.920765 8 N 5.649193 6.239175 2.981422 2.945295 2.500704 9 N 2.566460 5.590043 5.365389 4.207778 5.163633 10 N 9.357608 11.629099 12.288420 11.759490 12.728152 11 C 6.843923 6.610597 4.475585 4.009154 3.147398 12 C 6.916565 6.843407 3.005969 4.243581 3.747242 13 C 4.693924 6.158199 2.796060 2.417729 2.486321 14 C 3.363695 4.921532 2.997654 1.377570 1.906653 15 C 3.704309 3.697819 2.428300 2.485013 2.941456 16 C 3.585233 2.338405 3.596905 2.818041 3.178016 17 C 4.663968 1.340905 3.984862 4.149840 4.416182 18 C 5.562603 2.408747 3.565016 5.059153 5.366408 19 C 5.768613 3.571026 2.344554 4.857324 5.132695 20 C 5.112246 4.063301 1.350710 3.805938 4.072288 21 C 2.869749 4.854488 3.287000 2.401831 3.209615 22 C 1.743162 4.991437 4.703843 2.911294 3.869570 23 C 1.715078 5.963405 7.087984 4.520289 5.438239 24 C 2.543580 6.104604 6.682656 4.948959 5.914835 25 C 3.990394 7.106422 7.729386 6.404803 7.373144 26 C 4.708534 8.059702 9.073010 7.369924 8.328064 27 C 6.083595 9.119701 10.112491 8.703944 9.667860 28 C 6.769215 9.337170 9.989950 9.176232 10.145284 29 C 6.299573 8.537929 8.792808 8.429257 9.386143 30 C 4.982755 7.396727 7.581900 7.044681 8.000536 31 C 8.200582 10.587646 11.245316 10.604512 11.573385 32 H 7.353935 6.899283 5.440356 4.588294 3.643370 33 H 7.422916 7.303601 2.744165 4.934569 4.590935 34 H 3.026158 2.594347 4.467215 2.436547 2.791661 35 H 6.154154 2.689810 4.494092 6.016881 6.379297 36 H 3.737133 5.595565 3.096183 3.328742 4.060429 37 H 2.447158 6.554134 8.120692 5.292122 6.155009 38 H 4.436010 8.148791 9.418630 7.224270 8.153437 39 H 6.782036 9.926140 11.131480 9.496191 10.449387 40 H 7.123266 8.958794 8.925057 9.046325 9.983677 41 H 4.915726 6.909736 6.647242 6.596173 7.521872 42 H 5.285285 6.497346 2.264744 3.353119 3.519507 43 H 4.709051 6.989391 3.840023 2.607400 2.709737 6 7 8 9 10 6 N 0.000000 7 N 2.253034 0.000000 8 N 2.187423 1.354687 0.000000 9 N 8.199805 6.628086 6.153706 0.000000 10 N 15.703223 14.243186 13.679743 7.617512 0.000000 11 C 1.354246 1.321313 2.090090 7.827615 15.431877 12 C 1.321293 2.200120 1.341600 7.206041 14.614757 13 C 3.610436 2.432475 1.452797 4.901413 12.348749 14 C 4.485025 2.879454 2.441405 3.780718 11.381609 15 C 4.951693 3.767346 3.300221 3.600513 10.965274 16 C 5.583231 4.269118 4.228573 4.013862 11.099541 17 C 6.222487 5.262749 5.192342 4.762743 11.259590 18 C 6.524715 5.947205 5.574544 4.986384 11.054160 19 C 5.754457 5.423315 4.788812 4.961056 11.303920 20 C 4.808930 4.309803 3.559617 4.500179 11.424493 21 C 5.796373 4.347110 3.770967 2.407518 9.950859 22 C 7.095899 5.400273 5.050949 1.301163 8.876756 23 C 9.196685 7.253604 7.183053 2.306340 7.770763 24 C 9.312972 7.569922 7.258373 1.376823 6.866632 25 C 10.643327 8.983780 8.586483 2.458374 5.390995 26 C 11.816909 10.038334 9.742967 3.736906 4.831942 27 C 13.053122 11.341337 10.979389 4.875784 3.509299 28 C 13.234221 11.695991 11.192564 5.073656 2.595260 29 C 12.205203 10.812705 10.208662 4.226429 3.511286 30 C 10.877446 9.439682 8.869693 2.842882 4.834075 31 C 14.594526 13.102680 12.562952 6.475788 1.159583 32 H 2.149414 2.099997 3.130476 8.581994 16.189616 33 H 2.148503 3.227938 2.129544 7.351934 14.534997 34 H 5.853859 4.218615 4.461750 4.146437 11.240512 35 H 7.576563 7.030172 6.652867 5.365470 10.709989 36 H 6.053313 4.895256 4.050325 2.560699 9.710451 37 H 10.054072 8.029730 8.075501 3.348655 7.733912 38 H 11.853845 9.946698 9.784539 4.091290 5.633394 39 H 13.960542 12.176232 11.877718 5.839003 3.489470 40 H 12.526687 11.291485 10.589128 4.859403 3.492880 41 H 10.104054 8.817830 8.150425 2.472809 5.651717 42 H 3.931709 3.306698 2.066911 4.957662 12.144373 43 H 4.155110 2.790164 2.084784 5.098173 12.423800 11 12 13 14 15 11 C 0.000000 12 C 2.090372 0.000000 13 C 3.480548 2.538834 0.000000 14 C 4.063752 3.616567 1.517668 0.000000 15 C 4.694846 4.137559 2.684375 1.561107 0.000000 16 C 5.097657 5.061239 3.898841 2.592240 1.484552 17 C 5.873294 5.791362 5.002639 3.829962 2.456658 18 C 6.469501 5.952207 5.315854 4.368133 2.814643 19 C 5.916901 5.023549 4.506879 3.874172 2.419711 20 C 4.936921 3.934844 3.179305 2.680973 1.474145 21 C 5.495808 4.806472 2.598789 1.472999 1.579861 22 C 6.621484 6.185537 3.882670 2.623178 2.681643 23 C 8.507292 8.411327 6.086881 4.796643 4.886681 24 C 8.806735 8.389477 6.038122 4.837759 4.729539 25 C 10.208800 9.661869 7.316138 6.191110 5.963199 26 C 11.290579 10.876710 8.483842 7.335815 7.199655 27 C 12.584256 12.070318 9.689403 8.585800 8.370080 28 C 12.899833 12.183456 9.878420 8.852600 8.497542 29 C 11.972859 11.118859 8.901681 7.937110 7.486187 30 C 10.607886 9.815420 7.576442 6.568450 6.154622 31 C 14.297656 13.520778 11.237936 10.247455 9.854458 32 H 1.079927 3.134016 4.462454 4.881445 5.469543 33 H 3.148203 1.079368 2.878317 4.061942 4.432526 34 H 5.129889 5.450755 4.160326 2.761337 2.222244 35 H 7.541199 7.006346 6.338076 5.351059 3.793596 36 H 5.972835 4.912363 2.758523 2.183159 2.211393 37 H 9.277483 9.333653 7.031889 5.738331 5.861759 38 H 11.215988 10.985875 8.574618 7.390779 7.390400 39 H 13.433718 13.005082 10.597411 9.478805 9.317735 40 H 12.403232 11.402269 9.292414 8.416890 7.871076 41 H 9.935011 9.010922 6.876010 5.943703 5.428027 42 H 4.143626 2.665519 1.086787 2.174156 2.888648 43 H 3.901548 3.177622 1.093072 2.121298 3.550345 16 17 18 19 20 16 C 0.000000 17 C 1.345525 0.000000 18 C 2.413929 1.454068 0.000000 19 C 2.755073 2.368542 1.344822 0.000000 20 C 2.442221 2.735372 2.357782 1.331056 0.000000 21 C 2.640575 3.719567 4.026040 3.606528 2.644288 22 C 3.106307 4.119954 4.606987 4.546920 3.865964 23 C 4.749040 5.566130 6.266227 6.579455 6.129698 24 C 4.836897 5.530253 5.916676 6.110556 5.744922 25 C 6.082262 6.591253 6.780777 7.001576 6.795217 26 C 7.191132 7.698805 7.999345 8.317838 8.119275 27 C 8.385319 8.782651 8.946373 9.268305 9.169219 28 C 8.627728 8.910512 8.845107 9.088131 9.090980 29 C 7.736876 7.982119 7.767834 7.907293 7.936933 30 C 6.426088 6.774723 6.660953 6.775670 6.703414 31 C 9.987278 10.195128 10.044150 10.291790 10.366322 32 H 5.636574 6.346631 7.072736 6.668294 5.787521 33 H 5.524895 6.157812 6.069007 4.969742 3.934199 34 H 1.081883 2.111211 3.400737 3.836526 3.427954 35 H 3.303189 2.193776 1.087755 2.158245 3.327453 36 H 3.480549 4.371369 4.336513 3.664329 2.714002 37 H 5.573543 6.334708 7.123270 7.542953 7.137398 38 H 7.280083 7.876650 8.361199 8.732543 8.456275 39 H 9.266403 9.672537 9.908119 10.281128 10.175340 40 H 8.203779 8.349774 7.949600 8.013447 8.132511 41 H 5.839426 6.152723 5.885196 5.873482 5.816743 42 H 4.295751 5.237290 5.251108 4.237978 2.938470 43 H 4.687102 5.889565 6.292125 5.532344 4.208844 21 22 23 24 25 21 C 0.000000 22 C 1.476885 0.000000 23 C 3.889139 2.423872 0.000000 24 C 3.611721 2.217369 1.367184 0.000000 25 C 4.862169 3.588104 2.540471 1.475798 0.000000 26 C 6.093518 4.722291 3.031540 2.508949 1.400139 27 C 7.277637 5.974047 4.412833 3.779972 2.421786 28 C 7.447735 6.308900 5.212474 4.271392 2.795737 29 C 6.485226 5.518267 4.950793 3.764323 2.421338 30 C 5.125986 4.133435 3.768362 2.485276 1.399691 31 C 8.825773 7.727103 6.624204 5.707055 4.231413 32 H 6.323270 7.336591 9.050030 9.472312 10.904553 33 H 5.019514 6.468754 8.801555 8.616878 9.793689 34 H 2.976614 3.107105 4.341995 4.733144 6.070699 35 H 4.828947 5.208770 6.613329 6.171659 6.841540 36 H 1.085000 2.125166 4.476381 3.902850 4.935823 37 H 4.931996 3.482874 1.079811 2.209881 2.943394 38 H 6.290100 4.842543 2.740155 2.738048 2.161502 39 H 8.220307 6.866989 5.075488 4.654477 3.404732 40 H 6.945160 6.153729 5.890254 4.632082 3.404319 41 H 4.472175 3.735876 4.031370 2.674878 2.145547 42 H 2.759201 4.155421 6.493047 6.215494 7.361148 43 H 3.065586 4.095597 6.079555 6.116968 7.392092 26 27 28 29 30 26 C 0.000000 27 C 1.385392 0.000000 28 C 2.408299 1.399382 0.000000 29 C 2.786304 2.423690 1.398817 0.000000 30 C 2.411976 2.787180 2.408788 1.385928 0.000000 31 C 3.720664 2.454342 1.435677 2.455384 3.722086 32 H 11.926660 13.247888 13.634698 12.759407 11.383817 33 H 11.064328 12.188694 12.184519 11.048852 9.800963 34 H 7.035883 8.302967 8.718174 7.969607 6.640107 35 H 8.013062 8.838425 8.645771 7.579639 6.604674 36 H 6.243549 7.309319 7.304951 6.228456 4.941775 37 H 2.925128 4.255874 5.285890 5.304016 4.304048 38 H 1.084289 2.131549 3.384975 3.870435 3.400471 39 H 2.147435 1.083850 2.155550 3.405076 3.871010 40 H 3.870246 3.405128 2.154901 1.083952 2.147787 41 H 3.390450 3.870353 3.393883 2.146304 1.083225 42 H 8.608481 9.724704 9.762285 8.686955 7.422530 43 H 8.466694 9.684149 9.954241 9.063489 7.753055 31 32 33 34 35 31 C 0.000000 32 H 15.046284 0.000000 33 H 13.473536 4.163112 0.000000 34 H 10.108891 5.531920 6.064437 0.000000 35 H 9.756184 8.117630 7.067760 4.190808 0.000000 36 H 8.621937 6.897145 4.894284 3.985635 5.067363 37 H 6.626398 9.740545 9.778751 5.039417 7.410655 38 H 4.583893 11.780188 11.269472 6.964325 8.446762 39 H 2.673729 14.058940 13.161230 9.103738 9.787490 40 H 2.675331 13.233373 11.236312 8.557798 7.687252 41 H 4.598923 10.757085 8.927863 6.204571 5.862294 42 H 11.068071 5.192729 2.572291 4.773259 6.217765 43 H 11.313364 4.807448 3.534818 4.765785 7.292914 36 37 38 39 40 36 H 0.000000 37 H 5.549427 0.000000 38 H 6.586768 2.281536 0.000000 39 H 8.301895 4.711120 2.455893 0.000000 40 H 6.555847 6.321821 4.954344 4.299184 0.000000 41 H 4.154981 4.772739 4.293095 4.954188 2.478949 42 H 2.499399 7.501857 8.828626 10.683746 8.959566 43 H 3.201049 6.963506 8.482458 10.540627 9.512917 41 42 43 41 H 0.000000 42 H 6.620377 0.000000 43 H 7.146078 1.778546 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3232727 0.0641017 0.0617809 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.5189809710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.4849106864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.012057 0.011290 -0.007037 Rot= 1.000000 -0.000266 0.000101 0.000545 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2868 1723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2260 2169. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30299253 A.U. after 11 cycles NFock= 11 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 -0.000115802 -0.000013291 -0.000235562 2 9 0.000102488 0.000027565 0.000072910 3 9 0.000178178 0.000128022 -0.000110251 4 8 0.000069402 0.000311649 0.000697193 5 1 0.000141190 -0.000274089 -0.000768928 6 7 0.000011088 -0.000045001 0.000213237 7 7 -0.000034176 -0.000065825 0.000103878 8 7 -0.000140937 -0.000096570 0.000394967 9 7 -0.000166273 -0.000125317 -0.000036391 10 7 0.000038914 -0.000061907 -0.000137977 11 6 0.000134029 0.000429457 0.000107572 12 6 -0.000012690 -0.000281075 -0.000424409 13 6 -0.000130815 -0.000030907 -0.000103318 14 6 -0.000102648 -0.000253769 -0.000059239 15 6 -0.000226407 0.000478159 -0.000221740 16 6 0.000121941 -0.000146418 0.000043687 17 6 -0.000176311 0.000256811 -0.000042560 18 6 0.000142425 -0.000606479 -0.000127150 19 6 0.000129353 0.000528420 -0.000004974 20 6 -0.000337740 -0.000311217 0.000191217 21 6 0.000097140 -0.000196925 0.000114586 22 6 0.000013886 -0.000160373 0.000274534 23 6 0.000336101 0.000153074 -0.000091067 24 6 -0.000022624 0.000219706 -0.000007984 25 6 0.000009295 0.000017980 -0.000009987 26 6 0.000073796 0.000280112 -0.000063904 27 6 0.000109037 0.000229581 -0.000171502 28 6 -0.000027191 0.000024902 0.000085414 29 6 -0.000079280 -0.000340163 0.000021938 30 6 -0.000038235 -0.000194041 -0.000031236 31 6 -0.000081940 0.000108933 0.000270139 32 1 -0.000020892 -0.000057781 -0.000126333 33 1 0.000013614 0.000176000 -0.000048770 34 1 -0.000087823 -0.000079410 0.000022016 35 1 -0.000095768 0.000095957 0.000018946 36 1 0.000058084 0.000149806 0.000067812 37 1 -0.000080762 -0.000101700 0.000080992 38 1 0.000007868 -0.000179226 -0.000060981 39 1 -0.000059128 -0.000024053 0.000147838 40 1 -0.000009137 0.000118257 0.000081302 41 1 0.000065262 0.000026404 -0.000135946 42 1 0.000019433 0.000064992 0.000013684 43 1 0.000174054 -0.000180247 -0.000003654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768928 RMS 0.000193861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824169 RMS 0.000105697 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.12D-05 DEPred=-6.78D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 2.5227D-01 1.7856D-01 Trust test= 1.05D+00 RLast= 5.95D-02 DXMaxT set to 1.79D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00909 0.01043 0.01087 0.01100 0.01184 Eigenvalues --- 0.01448 0.01583 0.01612 0.01612 0.01640 Eigenvalues --- 0.01712 0.01786 0.01788 0.01871 0.02009 Eigenvalues --- 0.02096 0.02098 0.02104 0.02117 0.02153 Eigenvalues --- 0.02158 0.02187 0.02188 0.02212 0.02213 Eigenvalues --- 0.02217 0.02244 0.02345 0.02386 0.02461 Eigenvalues --- 0.02494 0.02543 0.02553 0.02587 0.02649 Eigenvalues --- 0.02733 0.02920 0.04544 0.04813 0.05450 Eigenvalues --- 0.06454 0.09149 0.09255 0.11499 0.12658 Eigenvalues --- 0.13922 0.15733 0.15928 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.16141 0.17491 0.18973 0.20380 0.20620 Eigenvalues --- 0.22010 0.22508 0.22993 0.23157 0.23311 Eigenvalues --- 0.23658 0.23772 0.24149 0.24240 0.24547 Eigenvalues --- 0.24739 0.24988 0.24997 0.24999 0.25000 Eigenvalues --- 0.25074 0.29129 0.30072 0.30512 0.30623 Eigenvalues --- 0.32181 0.33319 0.33822 0.34331 0.34897 Eigenvalues --- 0.34996 0.35035 0.35186 0.35275 0.35330 Eigenvalues --- 0.35388 0.35424 0.35514 0.35591 0.35752 Eigenvalues --- 0.35858 0.35946 0.36034 0.36243 0.40152 Eigenvalues --- 0.41931 0.42495 0.42560 0.45758 0.45826 Eigenvalues --- 0.46737 0.47275 0.47938 0.48181 0.48852 Eigenvalues --- 0.49600 0.50454 0.51877 0.53082 0.54324 Eigenvalues --- 0.54989 0.55756 0.56955 0.58169 0.60219 Eigenvalues --- 0.62140 0.64218 1.28257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.17484149D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.76564 0.14699 0.15973 -0.07236 Iteration 1 RMS(Cart)= 0.00437826 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29410 -0.00005 0.00001 -0.00015 -0.00015 3.29395 R2 3.24103 0.00009 -0.00008 0.00028 0.00021 3.24123 R3 2.53394 -0.00012 0.00006 -0.00008 -0.00002 2.53393 R4 2.55247 0.00023 -0.00006 0.00030 0.00023 2.55271 R5 1.84590 0.00082 -0.00051 0.00165 0.00114 1.84704 R6 2.60323 -0.00009 0.00000 -0.00025 -0.00025 2.60298 R7 2.55915 -0.00023 0.00019 -0.00054 -0.00034 2.55881 R8 2.49688 -0.00033 0.00035 -0.00076 -0.00041 2.49647 R9 2.55999 -0.00007 0.00031 -0.00058 -0.00027 2.55972 R10 2.49692 0.00010 -0.00008 0.00024 0.00016 2.49708 R11 2.53526 0.00023 -0.00022 0.00052 0.00030 2.53556 R12 2.74539 -0.00022 -0.00001 -0.00046 -0.00047 2.74492 R13 2.45884 -0.00012 0.00003 -0.00013 -0.00010 2.45875 R14 2.60182 -0.00029 0.00026 -0.00080 -0.00054 2.60128 R15 2.19129 -0.00016 0.00003 -0.00012 -0.00009 2.19121 R16 2.04077 0.00013 -0.00004 0.00030 0.00026 2.04103 R17 2.03971 0.00015 -0.00008 0.00038 0.00030 2.04001 R18 2.86798 -0.00005 -0.00019 0.00004 -0.00015 2.86783 R19 2.05373 0.00007 -0.00015 0.00030 0.00015 2.05388 R20 2.06561 0.00023 -0.00019 0.00070 0.00051 2.06611 R21 2.95007 0.00026 -0.00019 0.00151 0.00132 2.95139 R22 2.78357 0.00011 -0.00010 0.00006 -0.00004 2.78353 R23 2.80540 0.00001 -0.00008 -0.00003 -0.00011 2.80528 R24 2.78573 0.00003 0.00010 -0.00024 -0.00014 2.78559 R25 2.98550 0.00016 -0.00010 0.00090 0.00080 2.98631 R26 2.54267 0.00005 -0.00001 0.00008 0.00006 2.54274 R27 2.04446 0.00010 -0.00004 0.00022 0.00019 2.04465 R28 2.74779 -0.00021 0.00004 -0.00065 -0.00061 2.74718 R29 2.54134 0.00011 -0.00003 0.00039 0.00036 2.54171 R30 2.05556 0.00013 -0.00009 0.00038 0.00029 2.05585 R31 2.51533 0.00007 -0.00002 0.00035 0.00033 2.51566 R32 2.79091 0.00001 -0.00002 0.00003 0.00001 2.79092 R33 2.05035 0.00017 -0.00013 0.00049 0.00036 2.05071 R34 2.58360 0.00004 -0.00005 0.00014 0.00009 2.58369 R35 2.04055 0.00015 -0.00010 0.00041 0.00031 2.04086 R36 2.78885 -0.00000 -0.00003 0.00007 0.00004 2.78889 R37 2.64588 -0.00011 0.00006 -0.00025 -0.00019 2.64569 R38 2.64503 -0.00017 0.00014 -0.00048 -0.00034 2.64469 R39 2.61801 0.00014 -0.00014 0.00041 0.00028 2.61829 R40 2.04901 0.00018 -0.00014 0.00053 0.00039 2.04940 R41 2.64445 -0.00013 0.00011 -0.00036 -0.00025 2.64420 R42 2.04818 0.00014 -0.00011 0.00041 0.00030 2.04848 R43 2.64338 -0.00009 0.00007 -0.00023 -0.00017 2.64322 R44 2.71304 0.00015 -0.00012 0.00045 0.00033 2.71336 R45 2.61902 0.00017 -0.00015 0.00049 0.00034 2.61936 R46 2.04837 0.00013 -0.00010 0.00036 0.00026 2.04863 R47 2.04700 0.00014 -0.00012 0.00043 0.00031 2.04731 A1 1.55324 -0.00020 0.00037 -0.00098 -0.00061 1.55263 A2 1.86619 0.00016 -0.00009 0.00090 0.00081 1.86700 A3 1.79334 -0.00001 0.00086 -0.00138 -0.00052 1.79281 A4 1.79257 -0.00012 0.00065 -0.00119 -0.00054 1.79203 A5 1.90883 -0.00008 -0.00001 0.00002 0.00001 1.90884 A6 2.09529 0.00003 0.00002 -0.00013 -0.00011 2.09518 A7 2.27885 0.00005 -0.00001 0.00010 0.00009 2.27894 A8 1.95052 0.00006 0.00003 0.00002 0.00004 1.95056 A9 2.00216 0.00014 -0.00098 0.00171 0.00073 2.00289 A10 2.15768 -0.00011 0.00058 -0.00116 -0.00058 2.15710 A11 2.12335 -0.00002 0.00040 -0.00055 -0.00015 2.12320 A12 1.92784 0.00008 -0.00052 0.00083 0.00032 1.92816 A13 2.21159 -0.00012 0.00047 -0.00107 -0.00059 2.21100 A14 2.14374 0.00004 0.00004 0.00023 0.00027 2.14401 A15 1.92912 -0.00013 -0.00082 0.00016 -0.00065 1.92847 A16 1.88649 0.00002 0.00035 -0.00030 0.00005 1.88653 A17 1.90470 -0.00001 0.00030 -0.00075 -0.00045 1.90425 A18 1.95699 0.00003 0.00034 -0.00018 0.00015 1.95714 A19 1.87752 0.00009 -0.00016 0.00075 0.00059 1.87811 A20 1.90856 -0.00001 0.00000 0.00030 0.00031 1.90887 A21 1.97498 -0.00013 -0.00014 -0.00040 -0.00054 1.97444 A22 2.01299 0.00010 -0.00076 0.00128 0.00052 2.01351 A23 2.00339 0.00011 0.00048 0.00002 0.00049 2.00389 A24 2.11801 0.00002 0.00053 -0.00042 0.00011 2.11812 A25 2.10609 -0.00002 -0.00002 -0.00024 -0.00026 2.10583 A26 2.03586 -0.00006 -0.00006 -0.00042 -0.00048 2.03538 A27 2.16518 0.00005 0.00027 0.00012 0.00039 2.16557 A28 1.94195 0.00003 -0.00014 0.00057 0.00043 1.94238 A29 2.07661 -0.00001 -0.00030 0.00009 -0.00022 2.07639 A30 2.09297 -0.00001 0.00030 -0.00048 -0.00019 2.09278 A31 2.10115 -0.00010 0.00012 -0.00048 -0.00036 2.10079 A32 2.07932 0.00011 -0.00021 0.00071 0.00050 2.07983 A33 2.10259 -0.00002 0.00008 -0.00023 -0.00015 2.10244 A34 2.11223 -0.00003 0.00013 -0.00043 -0.00031 2.11192 A35 2.07670 -0.00001 0.00003 -0.00018 -0.00015 2.07655 A36 2.07848 0.00003 -0.00010 0.00038 0.00029 2.07877 A37 2.01683 0.00024 -0.00025 0.00149 0.00125 2.01808 A38 2.07027 -0.00010 0.00016 -0.00064 -0.00048 2.06979 A39 2.17673 -0.00013 0.00024 -0.00098 -0.00075 2.17598 A40 2.15646 -0.00032 0.00021 -0.00168 -0.00147 2.15499 A41 2.06791 0.00003 0.00029 -0.00033 -0.00004 2.06787 A42 2.12778 -0.00018 -0.00009 -0.00079 -0.00088 2.12690 A43 2.07917 0.00015 -0.00018 0.00115 0.00097 2.08014 A44 2.19140 -0.00003 -0.00011 0.00057 0.00046 2.19185 A45 2.03086 0.00004 -0.00015 0.00040 0.00025 2.03111 A46 2.13974 -0.00000 -0.00033 0.00010 -0.00023 2.13950 A47 1.93372 -0.00003 0.00037 -0.00102 -0.00064 1.93307 A48 1.94046 -0.00001 0.00019 -0.00040 -0.00021 1.94025 A49 1.99209 0.00014 -0.00028 0.00077 0.00049 1.99258 A50 2.19653 0.00006 -0.00004 0.00025 0.00022 2.19674 A51 2.09447 -0.00020 0.00032 -0.00100 -0.00068 2.09380 A52 1.93241 0.00013 -0.00031 0.00088 0.00056 1.93297 A53 2.10350 -0.00005 0.00017 -0.00047 -0.00030 2.10320 A54 2.24724 -0.00008 0.00014 -0.00043 -0.00029 2.24695 A55 1.99641 -0.00011 0.00021 -0.00062 -0.00041 1.99600 A56 2.07689 -0.00004 0.00009 -0.00021 -0.00011 2.07677 A57 2.20984 0.00016 -0.00030 0.00083 0.00053 2.21038 A58 2.11977 0.00012 -0.00023 0.00063 0.00040 2.12017 A59 2.08709 -0.00004 0.00008 -0.00019 -0.00011 2.08698 A60 2.07632 -0.00008 0.00015 -0.00044 -0.00029 2.07604 A61 2.10802 0.00005 -0.00009 0.00025 0.00016 2.10819 A62 2.10120 -0.00007 0.00011 -0.00040 -0.00029 2.10091 A63 2.07389 0.00002 -0.00002 0.00014 0.00012 2.07401 A64 2.08953 0.00009 -0.00012 0.00040 0.00028 2.08980 A65 2.10051 0.00003 -0.00011 0.00035 0.00024 2.10076 A66 2.09313 -0.00012 0.00023 -0.00075 -0.00052 2.09261 A67 2.09494 -0.00019 0.00026 -0.00085 -0.00059 2.09435 A68 2.09304 0.00008 -0.00011 0.00036 0.00025 2.09330 A69 2.09520 0.00011 -0.00015 0.00048 0.00033 2.09554 A70 2.09026 0.00013 -0.00018 0.00061 0.00042 2.09069 A71 2.09276 -0.00013 0.00023 -0.00075 -0.00052 2.09224 A72 2.10016 -0.00000 -0.00005 0.00015 0.00010 2.10025 A73 2.10726 -0.00000 -0.00002 0.00003 0.00001 2.10727 A74 2.07722 -0.00007 0.00017 -0.00050 -0.00033 2.07689 A75 2.09870 0.00007 -0.00014 0.00047 0.00033 2.09903 A76 3.14098 -0.00000 0.00001 -0.00013 -0.00012 3.14086 A77 3.14175 0.00000 -0.00000 0.00001 0.00001 3.14176 D1 0.01168 -0.00011 -0.00126 -0.00334 -0.00460 0.00707 D2 3.13850 -0.00006 -0.00054 -0.00162 -0.00216 3.13635 D3 -0.01265 0.00011 0.00117 0.00344 0.00461 -0.00804 D4 3.12061 0.00002 0.00069 0.00056 0.00125 3.12186 D5 -0.84002 -0.00002 0.00130 -0.00226 -0.00096 -0.84097 D6 1.70748 -0.00001 0.00094 -0.00173 -0.00079 1.70668 D7 2.93060 0.00004 0.00088 -0.00131 -0.00043 2.93017 D8 -0.00814 -0.00003 -0.00011 -0.00074 -0.00085 -0.00899 D9 3.13367 0.00000 0.00016 -0.00013 0.00003 3.13370 D10 0.00777 0.00002 -0.00024 0.00081 0.00057 0.00834 D11 -3.12927 0.00005 -0.00023 0.00184 0.00161 -3.12766 D12 0.00013 -0.00002 -0.00054 0.00019 -0.00035 -0.00021 D13 3.12168 -0.00002 -0.00058 -0.00028 -0.00085 3.12083 D14 0.00507 0.00003 0.00040 0.00035 0.00075 0.00583 D15 -3.13673 -0.00000 0.00014 -0.00025 -0.00011 -3.13684 D16 -0.00527 -0.00000 0.00051 -0.00067 -0.00016 -0.00543 D17 3.13198 -0.00004 0.00051 -0.00165 -0.00115 3.13083 D18 -3.12402 0.00001 0.00056 -0.00014 0.00042 -3.12360 D19 0.01323 -0.00003 0.00055 -0.00111 -0.00057 0.01266 D20 -0.85085 -0.00000 0.00087 0.00097 0.00184 -0.84901 D21 -2.99856 0.00002 0.00074 0.00130 0.00204 -2.99652 D22 1.21057 0.00003 0.00037 0.00153 0.00190 1.21246 D23 2.26584 -0.00001 0.00082 0.00039 0.00121 2.26705 D24 0.11814 0.00001 0.00069 0.00072 0.00141 0.11954 D25 -1.95592 0.00002 0.00032 0.00095 0.00127 -1.95466 D26 -0.00722 0.00007 0.00099 0.00223 0.00322 -0.00400 D27 -3.13499 0.00003 0.00031 0.00061 0.00092 -3.13407 D28 -0.00295 0.00001 -0.00005 0.00053 0.00048 -0.00247 D29 -3.13440 -0.00001 -0.00051 -0.00002 -0.00053 -3.13493 D30 1.15887 0.00005 0.00068 0.00158 0.00226 1.16113 D31 -1.34864 0.00002 0.00158 0.00038 0.00195 -1.34669 D32 -2.65277 0.00004 0.00132 0.00066 0.00199 -2.65078 D33 -3.01814 0.00001 0.00078 0.00118 0.00197 -3.01618 D34 0.75753 -0.00002 0.00168 -0.00002 0.00166 0.75919 D35 -0.54660 -0.00000 0.00143 0.00027 0.00169 -0.54490 D36 -0.91910 0.00008 0.00088 0.00194 0.00282 -0.91627 D37 2.85657 0.00005 0.00178 0.00074 0.00252 2.85909 D38 1.55245 0.00006 0.00153 0.00102 0.00255 1.55500 D39 -0.03936 0.00008 0.00122 -0.00071 0.00051 -0.03885 D40 -2.58739 0.00003 0.00113 -0.00140 -0.00026 -2.58765 D41 2.45539 0.00003 0.00052 -0.00006 0.00047 2.45586 D42 -0.09263 -0.00002 0.00044 -0.00075 -0.00031 -0.09294 D43 0.07674 -0.00004 0.00067 -0.00133 -0.00066 0.07609 D44 2.66327 -0.00004 0.00057 -0.00024 0.00033 2.66360 D45 -2.38468 0.00006 0.00025 -0.00025 -0.00001 -2.38469 D46 0.20184 0.00006 0.00014 0.00083 0.00098 0.20282 D47 -2.92678 -0.00001 -0.00048 0.00143 0.00095 -2.92583 D48 0.23139 -0.00000 -0.00035 0.00162 0.00128 0.23266 D49 -0.30562 0.00004 -0.00028 0.00194 0.00166 -0.30395 D50 2.85255 0.00005 -0.00014 0.00213 0.00199 2.85454 D51 2.23961 0.00005 -0.00039 0.00205 0.00165 2.24127 D52 -0.88541 0.00006 -0.00025 0.00224 0.00198 -0.88343 D53 0.11292 0.00002 0.00021 -0.00128 -0.00107 0.11185 D54 3.11888 0.00001 0.00039 -0.00113 -0.00074 3.11814 D55 -2.46246 -0.00000 0.00011 -0.00165 -0.00154 -2.46400 D56 0.54351 -0.00001 0.00029 -0.00150 -0.00121 0.54230 D57 1.28181 -0.00001 0.00046 -0.00198 -0.00152 1.28029 D58 -1.99541 -0.00002 0.00064 -0.00183 -0.00119 -1.99660 D59 -0.20594 -0.00007 0.00015 -0.00159 -0.00144 -0.20738 D60 -2.55435 -0.00001 -0.00025 0.00025 0.00000 -2.55434 D61 2.28730 -0.00004 -0.00015 -0.00109 -0.00123 2.28607 D62 -0.06110 0.00002 -0.00055 0.00075 0.00020 -0.06090 D63 3.13598 0.00003 -0.00050 0.00132 0.00083 3.13681 D64 -0.19742 0.00003 -0.00014 -0.00010 -0.00024 -0.19766 D65 -0.02241 0.00003 -0.00064 0.00114 0.00050 -0.02190 D66 2.92737 0.00002 -0.00028 -0.00028 -0.00057 2.92681 D67 -2.82034 -0.00001 0.00083 -0.00303 -0.00221 -2.82254 D68 0.52134 -0.00002 0.00002 -0.00226 -0.00224 0.51910 D69 0.50912 -0.00000 0.00047 -0.00161 -0.00114 0.50798 D70 -2.43238 -0.00001 -0.00033 -0.00084 -0.00117 -2.43356 D71 -0.27439 0.00002 -0.00044 0.00197 0.00153 -0.27286 D72 2.65331 0.00004 0.00040 0.00122 0.00162 2.65493 D73 2.73802 0.00000 0.00027 -0.00013 0.00014 2.73816 D74 -0.26310 -0.00001 0.00005 -0.00033 -0.00028 -0.26338 D75 -0.09809 -0.00002 -0.00098 0.00153 0.00054 -0.09755 D76 3.02794 0.00003 -0.00022 0.00335 0.00313 3.03107 D77 1.22875 0.00003 -0.00127 0.00238 0.00110 1.22986 D78 -1.92840 0.00008 -0.00051 0.00420 0.00369 -1.92471 D79 -2.70866 -0.00004 -0.00080 0.00029 -0.00051 -2.70917 D80 0.41737 0.00001 -0.00004 0.00212 0.00208 0.41945 D81 0.01169 -0.00009 -0.00090 -0.00303 -0.00393 0.00775 D82 -3.14096 -0.00007 -0.00040 -0.00244 -0.00283 3.13939 D83 -3.12071 0.00000 -0.00038 0.00016 -0.00022 -3.12093 D84 0.00983 0.00002 0.00013 0.00075 0.00088 0.01071 D85 -2.95880 0.00002 0.00012 0.00131 0.00143 -2.95737 D86 0.18329 0.00002 0.00016 0.00121 0.00137 0.18466 D87 0.19430 -0.00000 -0.00041 0.00070 0.00029 0.19459 D88 -2.94679 -0.00000 -0.00037 0.00060 0.00023 -2.94656 D89 -3.13239 0.00000 -0.00000 0.00007 0.00007 -3.13232 D90 0.02192 0.00001 -0.00009 0.00036 0.00026 0.02218 D91 0.00870 0.00000 -0.00004 0.00018 0.00013 0.00884 D92 -3.12018 0.00001 -0.00013 0.00046 0.00033 -3.11985 D93 3.13427 -0.00000 0.00004 -0.00011 -0.00007 3.13420 D94 -0.00657 -0.00000 0.00005 -0.00016 -0.00011 -0.00668 D95 -0.00683 -0.00000 0.00008 -0.00021 -0.00013 -0.00697 D96 3.13551 -0.00001 0.00009 -0.00026 -0.00017 3.13534 D97 -0.00463 -0.00000 -0.00001 -0.00003 -0.00004 -0.00468 D98 -3.14002 0.00000 -0.00004 0.00008 0.00004 -3.13998 D99 3.12444 -0.00001 0.00008 -0.00032 -0.00024 3.12421 D100 -0.01095 -0.00000 0.00005 -0.00020 -0.00015 -0.01110 D101 -0.00141 -0.00000 0.00003 -0.00008 -0.00005 -0.00146 D102 -3.13946 0.00000 -0.00002 0.00007 0.00005 -3.13941 D103 3.13401 -0.00000 0.00006 -0.00019 -0.00013 3.13388 D104 -0.00404 -0.00000 0.00000 -0.00003 -0.00003 -0.00408 D105 0.00325 0.00000 0.00001 0.00004 0.00005 0.00330 D106 -3.13996 0.00000 -0.00005 0.00012 0.00007 -3.13989 D107 3.14130 -0.00000 0.00006 -0.00011 -0.00005 3.14125 D108 -0.00192 -0.00000 0.00001 -0.00003 -0.00003 -0.00194 D109 0.00093 0.00000 -0.00006 0.00010 0.00004 0.00097 D110 -3.14142 0.00000 -0.00007 0.00015 0.00008 -3.14134 D111 -3.13904 0.00000 -0.00001 0.00003 0.00002 -3.13901 D112 0.00180 0.00000 -0.00002 0.00007 0.00006 0.00186 Item Value Threshold Converged? Maximum Force 0.000824 0.000002 NO RMS Force 0.000106 0.000001 NO Maximum Displacement 0.022769 0.000006 NO RMS Displacement 0.004378 0.000004 NO Predicted change in Energy=-5.840990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.654769 5.277354 7.270960 2 9 0 -1.122829 8.029047 3.888435 3 9 0 3.877861 9.711423 3.928225 4 8 0 3.114773 5.650289 4.846761 5 1 0 3.315920 5.418662 3.918738 6 7 0 5.298747 7.415402 0.940792 7 7 0 4.430171 6.005958 2.469583 8 7 0 4.988794 7.078421 3.079958 9 7 0 2.042828 7.516842 8.463559 10 7 0 -0.458102 9.377779 15.414300 11 6 0 4.639245 6.259282 1.189658 12 6 0 5.495241 7.904754 2.152057 13 6 0 4.945412 7.195947 4.527092 14 6 0 3.538442 6.946864 5.038430 15 6 0 2.426826 8.037889 4.923449 16 6 0 1.064014 7.564614 4.573496 17 6 0 0.110775 8.442931 4.212354 18 6 0 0.348821 9.863985 4.405538 19 6 0 1.635463 10.251531 4.347027 20 6 0 2.661137 9.406958 4.429860 21 6 0 3.072116 7.571190 6.288400 22 6 0 2.293320 6.897479 7.347074 23 6 0 1.012106 5.490136 8.846896 24 6 0 1.316463 6.732226 9.330524 25 6 0 0.936020 7.282910 10.645836 26 6 0 0.392903 6.471087 11.648872 27 6 0 0.030542 7.005170 12.874910 28 6 0 0.213559 8.370857 13.118433 29 6 0 0.762015 9.190691 12.126711 30 6 0 1.119004 8.646373 10.902958 31 6 0 -0.157964 8.928356 14.388405 32 1 0 4.303732 5.584269 0.416137 33 1 0 5.983807 8.834815 2.400380 34 1 0 0.843038 6.506833 4.627844 35 1 0 -0.468659 10.484443 4.766513 36 1 0 3.702907 8.351271 6.702183 37 1 0 0.443926 4.701891 9.318266 38 1 0 0.259830 5.407853 11.481673 39 1 0 -0.387990 6.369949 13.647176 40 1 0 0.904413 10.248218 12.318048 41 1 0 1.544665 9.274194 10.129404 42 1 0 5.310224 8.183658 4.796565 43 1 0 5.596717 6.436197 4.967519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.169946 0.000000 3 F 5.981386 5.276255 0.000000 4 O 2.854371 4.953196 4.233063 0.000000 5 H 3.743899 5.149517 4.329396 0.977413 0.000000 6 N 7.610575 7.092376 4.026834 4.810609 4.097162 7 N 5.593473 6.077980 4.020342 2.740026 1.920032 8 N 5.650138 6.237729 2.981011 2.945014 2.501372 9 N 2.566746 5.587083 5.362162 4.208838 5.165125 10 N 9.359043 11.623532 12.281767 11.761484 12.730506 11 C 6.844963 6.604314 4.471771 4.008652 3.147335 12 C 6.917776 6.843194 3.005785 4.243898 3.748501 13 C 4.694480 6.158367 2.797486 2.417123 2.486782 14 C 3.364473 4.921489 2.998424 1.377439 1.907519 15 C 3.705055 3.697483 2.428310 2.485918 2.942836 16 C 3.585646 2.338223 3.597624 2.818675 3.178821 17 C 4.664747 1.340896 3.985064 4.150341 4.416489 18 C 5.563572 2.408349 3.564439 5.059685 5.366708 19 C 5.769938 3.571822 2.344240 4.858963 5.134588 20 C 5.112559 4.063272 1.350834 3.806857 4.073880 21 C 2.869839 4.854589 3.286373 2.402084 3.210626 22 C 1.743084 4.991263 4.702933 2.912359 3.871188 23 C 1.715187 5.965766 7.086969 4.521940 5.440533 24 C 2.544190 6.103132 6.679911 4.950620 5.916984 25 C 3.991070 7.103383 7.725180 6.406379 7.375174 26 C 4.709928 8.059099 9.069349 7.372314 8.331062 27 C 6.085040 9.117858 10.107860 8.706283 9.670767 28 C 6.770508 9.332504 9.984194 9.178186 10.147634 29 C 6.299963 8.530607 8.786059 8.430160 9.387303 30 C 4.982845 7.389888 7.575785 7.045363 8.001493 31 C 8.202063 10.582490 11.239058 10.606578 11.575826 32 H 7.355256 6.890671 5.435948 4.587854 3.642995 33 H 7.424194 7.305330 2.745499 4.935316 4.592727 34 H 3.025986 2.593934 4.468670 2.437699 2.793223 35 H 6.155890 2.688481 4.493609 6.018013 6.379961 36 H 3.737290 5.595421 3.094425 3.329233 4.061714 37 H 2.447195 6.558030 8.120336 5.294077 6.157679 38 H 4.437679 8.151054 9.416233 7.227140 8.157070 39 H 6.784007 9.926008 11.127486 9.499188 10.453057 40 H 7.123595 8.949458 8.917324 9.046921 9.984407 41 H 4.915034 6.900407 6.640000 6.595776 7.521626 42 H 5.285034 6.498675 2.267100 3.352683 3.520374 43 H 4.710383 6.989556 3.842096 2.606200 2.708755 6 7 8 9 10 6 N 0.000000 7 N 2.253477 0.000000 8 N 2.187615 1.354546 0.000000 9 N 8.197763 6.626456 6.152567 0.000000 10 N 15.699511 14.241842 13.678147 7.617778 0.000000 11 C 1.354064 1.321399 2.089595 7.825118 15.428818 12 C 1.321075 2.200141 1.341758 7.204491 14.611611 13 C 3.610340 2.432055 1.452547 4.901402 12.348669 14 C 4.484288 2.877405 2.440582 3.780641 11.381581 15 C 4.949442 3.763454 3.298896 3.598795 10.962485 16 C 5.581377 4.264607 4.227404 4.011601 11.096280 17 C 6.218841 5.256736 5.190306 4.760589 11.255272 18 C 6.519340 5.940514 5.571883 4.984604 11.048998 19 C 5.750280 5.418494 4.787371 4.958861 11.297388 20 C 4.805921 4.305690 3.558414 4.497285 11.418775 21 C 5.794745 4.344839 3.769692 2.407011 9.950289 22 C 7.095160 5.399154 5.050406 1.301113 8.877068 23 C 9.197196 7.253920 7.182915 2.305834 7.772134 24 C 9.311977 7.569356 7.257785 1.376538 6.867340 25 C 10.641373 8.982806 8.585412 2.458065 5.391688 26 C 11.816176 10.038686 9.742554 3.736586 4.832340 27 C 13.051645 11.341340 10.978648 4.875564 3.509494 28 C 13.231287 11.694895 11.191257 5.073797 2.595385 29 C 12.200753 10.810089 10.206424 4.226221 3.511684 30 C 10.873375 9.437025 8.867529 2.842527 4.834710 31 C 14.591196 13.101515 12.561542 6.476083 1.159536 32 H 2.149038 2.100107 3.130135 8.579482 16.186743 33 H 2.148125 3.228159 2.129976 7.350545 14.531177 34 H 5.854331 4.216217 4.462057 4.143950 11.237568 35 H 7.570874 7.023621 6.650508 5.364920 10.705147 36 H 6.051130 4.893292 4.048971 2.560191 9.709207 37 H 10.055571 8.030891 8.075903 3.348277 7.735580 38 H 11.854582 9.948228 9.784821 4.090957 5.633941 39 H 13.960091 12.177264 11.877619 5.839018 3.489224 40 H 12.521061 11.288046 10.586410 4.859372 3.492977 41 H 10.098457 8.813647 8.147278 2.472144 5.652603 42 H 3.931582 3.306314 2.066786 4.956548 12.142314 43 H 4.154775 2.790272 2.084444 5.101001 12.427750 11 12 13 14 15 11 C 0.000000 12 C 2.089622 0.000000 13 C 3.479878 2.538801 0.000000 14 C 4.061722 3.616319 1.517588 0.000000 15 C 4.690356 4.136847 2.685003 1.561808 0.000000 16 C 5.092793 5.061111 3.899144 2.592407 1.484491 17 C 5.866179 5.790245 5.002774 3.830081 2.456381 18 C 6.460922 5.949992 5.316188 4.368504 2.814421 19 C 5.910139 5.022265 4.508301 3.875589 2.420481 20 C 4.931500 3.934101 3.180557 2.681807 1.474070 21 C 5.493102 4.805428 2.598509 1.472980 1.580285 22 C 6.620003 6.185071 3.882651 2.623472 2.681850 23 C 8.507704 8.411287 6.086164 4.796753 4.887322 24 C 8.805581 8.388527 6.037985 4.837906 4.728633 25 C 10.206910 9.660097 7.315860 6.191004 5.961394 26 C 11.290326 10.875603 8.483543 7.336125 7.198822 27 C 12.583386 12.068627 9.689087 8.585987 8.368657 28 C 12.897330 12.180920 9.878359 8.852629 8.495127 29 C 11.968509 11.115340 8.901350 7.936438 7.482482 30 C 10.603703 9.812223 7.576068 6.567702 6.151031 31 C 14.294898 13.517939 11.237934 10.247524 9.851876 32 H 1.080068 3.133331 4.461974 4.879336 5.464328 33 H 3.147549 1.079526 2.878725 4.062448 4.433180 34 H 5.127728 5.452219 4.161070 2.761777 2.222588 35 H 7.532368 7.004162 6.339061 5.352127 3.793955 36 H 5.970015 4.910752 2.758552 2.183456 2.211444 37 H 9.279033 9.334274 7.031290 5.738722 5.863036 38 H 11.217388 10.985708 8.574273 7.391430 7.390756 39 H 13.434102 13.004068 10.597329 9.479462 9.317115 40 H 12.397647 11.398021 9.292202 8.416049 7.866600 41 H 9.929008 9.006691 6.875325 5.942191 5.422973 42 H 4.142851 2.665603 1.086866 2.174252 2.889867 43 H 3.901319 3.177071 1.093341 2.121864 3.551840 16 17 18 19 20 16 C 0.000000 17 C 1.345559 0.000000 18 C 2.413881 1.453747 0.000000 19 C 2.756332 2.369355 1.345014 0.000000 20 C 2.442472 2.735142 2.357174 1.331229 0.000000 21 C 2.640722 3.720140 4.027209 3.607926 2.644451 22 C 3.106284 4.120485 4.608023 4.547827 3.865608 23 C 4.750589 5.568696 6.268665 6.580902 6.129520 24 C 4.835898 5.529544 5.916057 6.109215 5.742722 25 C 6.080218 6.589110 6.778501 6.998352 6.791611 26 C 7.190768 7.698673 7.998725 8.315807 8.116549 27 C 8.384182 8.781428 8.944517 9.264956 9.165560 28 C 8.624920 8.906964 8.840943 9.082747 9.086003 29 C 7.732166 7.976234 7.761480 7.900112 7.930634 30 C 6.421473 6.769202 6.655241 6.769305 6.697587 31 C 9.984260 10.191166 10.039415 10.285739 10.360937 32 H 5.630379 6.337515 7.062054 6.659947 5.781093 33 H 5.526320 6.158679 6.069013 4.970374 3.935261 34 H 1.081982 2.111236 3.400609 3.837911 3.428616 35 H 3.303293 2.193310 1.087908 2.158135 3.327151 36 H 3.480502 4.371620 4.337370 3.664979 2.713524 37 H 5.576068 6.338510 7.126792 7.545295 7.137941 38 H 7.281569 7.878891 8.362818 8.732512 8.455010 39 H 9.266456 9.672740 9.907525 10.278804 10.172489 40 H 8.197883 8.342134 7.941293 8.004475 8.125104 41 H 5.832822 6.144797 5.877120 5.865093 5.809384 42 H 4.296892 5.238587 5.252802 4.240525 2.940850 43 H 4.687641 5.890061 6.293327 5.534738 4.210954 21 22 23 24 25 21 C 0.000000 22 C 1.476889 0.000000 23 C 3.888486 2.423136 0.000000 24 C 3.611190 2.217122 1.367229 0.000000 25 C 4.861405 3.587847 2.540868 1.475817 0.000000 26 C 6.092870 4.722167 3.032614 2.509162 1.400041 27 C 7.276927 5.974004 4.414034 3.780313 2.421941 28 C 7.447158 6.309107 5.213661 4.271974 2.796304 29 C 6.484229 5.518029 4.951146 3.764323 2.421343 30 C 5.124920 4.133033 3.768375 2.485056 1.399510 31 C 8.825270 7.727457 6.625613 5.707809 4.232153 32 H 6.320459 7.335132 9.051041 9.471424 10.902917 33 H 5.019103 6.468598 8.801265 8.615792 9.791635 34 H 2.976423 3.106467 4.343116 4.731821 6.068540 35 H 4.831177 5.210963 6.617046 6.172195 6.840276 36 H 1.085191 2.125166 4.475075 3.901871 4.934517 37 H 4.931566 3.482306 1.079976 2.209916 2.943850 38 H 6.289600 4.842414 2.741303 2.738226 2.161411 39 H 8.219908 6.867240 5.077108 4.655093 3.405076 40 H 6.944211 6.153624 5.890657 4.632201 3.404460 41 H 4.470642 3.735053 4.030824 2.674302 2.145312 42 H 2.758590 4.154644 6.491075 6.213982 7.359279 43 H 3.067009 4.097255 6.079741 6.119152 7.394748 26 27 28 29 30 26 C 0.000000 27 C 1.385539 0.000000 28 C 2.408505 1.399250 0.000000 29 C 2.785825 2.423088 1.398729 0.000000 30 C 2.411531 2.786914 2.409163 1.386108 0.000000 31 C 3.721111 2.454556 1.435849 2.455695 3.722700 32 H 11.927085 13.247646 13.632421 12.754904 11.379472 33 H 11.062551 12.186252 12.181448 11.045148 9.797737 34 H 7.035534 8.301963 8.715557 7.965091 6.635575 35 H 8.013500 8.837457 8.642178 7.573696 6.599631 36 H 6.241871 7.307586 7.303711 6.227277 4.940663 37 H 2.926496 4.257428 5.287309 5.304514 4.304174 38 H 1.084496 2.131925 3.385338 3.870159 3.400163 39 H 2.147846 1.084006 2.155241 3.404543 3.870901 40 H 3.869904 3.404571 2.154618 1.084089 2.148123 41 H 3.390096 3.870251 3.394430 2.146800 1.083389 42 H 8.606222 9.722321 9.760354 8.685123 7.420813 43 H 8.468847 9.686736 9.957846 9.067283 7.756560 31 32 33 34 35 31 C 0.000000 32 H 15.043733 0.000000 33 H 13.470072 4.162442 0.000000 34 H 10.106153 5.528652 6.067010 0.000000 35 H 9.751858 8.106367 7.067827 4.190604 0.000000 36 H 8.620751 6.894321 4.893039 3.985434 5.069438 37 H 6.628090 9.742925 9.778982 5.041544 7.415469 38 H 4.584494 11.782629 11.268446 6.965836 8.449606 39 H 2.673534 14.060225 13.159247 9.103984 9.787837 40 H 2.675267 13.227368 11.232012 8.552249 7.678985 41 H 4.599743 10.750607 8.923948 6.198205 5.854808 42 H 11.066121 5.192109 2.572824 4.774512 6.220129 43 H 11.317256 4.807564 3.534602 4.766323 7.295032 36 37 38 39 40 36 H 0.000000 37 H 5.548227 0.000000 38 H 6.584984 2.283113 0.000000 39 H 8.300241 4.713168 2.456563 0.000000 40 H 6.554992 6.322379 4.954205 4.298588 0.000000 41 H 4.153991 4.772371 4.292788 4.954242 2.479678 42 H 2.498588 7.499956 8.826225 10.681409 8.958029 43 H 3.203605 6.963338 8.483753 10.543128 9.517326 41 42 43 41 H 0.000000 42 H 6.618752 0.000000 43 H 7.149714 1.779023 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3232847 0.0641271 0.0618050 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.6734912767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.6394150485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-129276.chk" B after Tr= 0.000203 0.000480 -0.000325 Rot= 1.000000 -0.000010 0.000035 0.000020 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2092 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3147 1147. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30299739 A.U. after 11 cycles NFock= 11 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 0.000247104 -0.000026816 0.000100023 2 9 0.000076482 0.000034362 0.000017256 3 9 0.000173017 0.000014528 -0.000017855 4 8 -0.000026804 0.000109906 0.000340340 5 1 0.000043151 0.000025502 -0.000274553 6 7 -0.000145199 -0.000084442 0.000238694 7 7 0.000020098 0.000073787 -0.000183286 8 7 0.000014994 0.000126599 0.000227447 9 7 0.000071041 -0.000090918 -0.000047119 10 7 0.000015137 -0.000021550 -0.000053631 11 6 0.000031739 -0.000119855 -0.000192277 12 6 0.000095119 -0.000000427 -0.000089366 13 6 -0.000029166 0.000023730 -0.000078270 14 6 -0.000040776 -0.000176429 0.000069303 15 6 -0.000109164 0.000281181 -0.000168688 16 6 0.000190577 -0.000112546 0.000038528 17 6 -0.000174658 0.000153189 -0.000004915 18 6 0.000051614 -0.000352642 0.000004999 19 6 0.000086876 0.000328326 -0.000030157 20 6 -0.000248618 -0.000263085 0.000071469 21 6 0.000023522 -0.000122216 0.000017444 22 6 -0.000172614 0.000111062 -0.000032440 23 6 -0.000175459 0.000077809 -0.000076660 24 6 0.000071018 -0.000031161 0.000061272 25 6 0.000014766 -0.000064591 0.000013889 26 6 -0.000003618 0.000075463 0.000034105 27 6 0.000042023 -0.000004239 -0.000104437 28 6 -0.000008225 0.000050382 0.000055555 29 6 -0.000003023 -0.000111960 -0.000064585 30 6 -0.000015592 0.000040486 0.000020392 31 6 -0.000021723 0.000017018 0.000056267 32 1 -0.000010216 -0.000023535 -0.000041941 33 1 -0.000002813 0.000048516 0.000001280 34 1 -0.000037528 -0.000014558 0.000024696 35 1 -0.000053686 0.000036163 -0.000023995 36 1 0.000022691 0.000021613 0.000004841 37 1 -0.000049111 -0.000012403 0.000030025 38 1 0.000000648 -0.000048035 -0.000013975 39 1 -0.000014780 -0.000015319 0.000034047 40 1 0.000000164 0.000039382 0.000015997 41 1 0.000015112 0.000009547 -0.000015125 42 1 0.000014849 0.000031123 0.000008274 43 1 0.000021031 -0.000032945 0.000027130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352642 RMS 0.000105512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263571 RMS 0.000054091 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= -4.86D-06 DEPred=-5.84D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 3.0030D-01 4.8454D-02 Trust test= 8.32D-01 RLast= 1.62D-02 DXMaxT set to 1.79D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00731 0.01003 0.01088 0.01102 0.01151 Eigenvalues --- 0.01452 0.01578 0.01612 0.01612 0.01634 Eigenvalues --- 0.01681 0.01787 0.01850 0.01858 0.02012 Eigenvalues --- 0.02092 0.02097 0.02105 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02211 0.02213 0.02217 Eigenvalues --- 0.02243 0.02266 0.02382 0.02449 0.02485 Eigenvalues --- 0.02523 0.02545 0.02559 0.02626 0.02715 Eigenvalues --- 0.02872 0.03276 0.04538 0.04973 0.05555 Eigenvalues --- 0.06426 0.09152 0.09263 0.11140 0.12211 Eigenvalues --- 0.13078 0.15736 0.15758 0.15980 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16627 0.17408 0.17980 0.20198 0.20639 Eigenvalues --- 0.21958 0.22423 0.22787 0.23179 0.23251 Eigenvalues --- 0.23476 0.23850 0.24020 0.24448 0.24538 Eigenvalues --- 0.24831 0.24981 0.24996 0.24999 0.25000 Eigenvalues --- 0.25758 0.29819 0.30261 0.30482 0.31854 Eigenvalues --- 0.32847 0.33253 0.33807 0.34136 0.34776 Eigenvalues --- 0.34904 0.35030 0.35163 0.35257 0.35317 Eigenvalues --- 0.35389 0.35418 0.35451 0.35593 0.35673 Eigenvalues --- 0.35834 0.35896 0.35982 0.36281 0.40174 Eigenvalues --- 0.41924 0.42527 0.43331 0.45738 0.45873 Eigenvalues --- 0.46756 0.47695 0.47918 0.48200 0.49001 Eigenvalues --- 0.49609 0.50297 0.51506 0.52501 0.54332 Eigenvalues --- 0.54702 0.55657 0.56934 0.58069 0.60657 Eigenvalues --- 0.62946 0.64716 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.63802139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29791 0.34271 -0.20752 -0.42360 -0.00950 Iteration 1 RMS(Cart)= 0.00368544 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29395 -0.00003 -0.00010 -0.00010 -0.00020 3.29375 R2 3.24123 0.00002 -0.00008 0.00017 0.00009 3.24132 R3 2.53393 -0.00009 0.00056 -0.00043 0.00013 2.53406 R4 2.55271 0.00017 -0.00031 0.00051 0.00020 2.55291 R5 1.84704 0.00026 -0.00015 0.00077 0.00062 1.84766 R6 2.60298 -0.00014 -0.00043 -0.00011 -0.00053 2.60245 R7 2.55881 -0.00009 -0.00011 -0.00013 -0.00023 2.55858 R8 2.49647 -0.00001 -0.00001 -0.00002 -0.00003 2.49644 R9 2.55972 0.00019 -0.00091 0.00089 -0.00002 2.55970 R10 2.49708 -0.00000 0.00018 -0.00008 0.00010 2.49718 R11 2.53556 0.00003 -0.00004 0.00009 0.00005 2.53561 R12 2.74492 0.00004 0.00034 -0.00045 -0.00011 2.74481 R13 2.45875 -0.00008 0.00020 -0.00025 -0.00005 2.45870 R14 2.60128 0.00002 -0.00038 0.00014 -0.00024 2.60104 R15 2.19121 -0.00006 0.00002 -0.00008 -0.00006 2.19115 R16 2.04103 0.00005 -0.00011 0.00030 0.00019 2.04122 R17 2.04001 0.00004 -0.00003 0.00021 0.00018 2.04019 R18 2.86783 0.00004 0.00027 -0.00031 -0.00004 2.86779 R19 2.05388 0.00003 0.00001 0.00007 0.00008 2.05396 R20 2.06611 0.00005 0.00003 0.00024 0.00028 2.06639 R21 2.95139 -0.00000 0.00164 -0.00036 0.00128 2.95267 R22 2.78353 -0.00000 -0.00034 0.00002 -0.00032 2.78321 R23 2.80528 -0.00009 -0.00050 -0.00003 -0.00054 2.80474 R24 2.78559 -0.00012 -0.00097 0.00030 -0.00067 2.78492 R25 2.98631 0.00009 0.00088 0.00023 0.00111 2.98741 R26 2.54274 0.00008 -0.00004 0.00017 0.00013 2.54287 R27 2.04465 0.00002 -0.00009 0.00018 0.00009 2.04474 R28 2.74718 -0.00012 -0.00067 -0.00016 -0.00083 2.74635 R29 2.54171 0.00010 0.00088 -0.00020 0.00068 2.54239 R30 2.05585 0.00005 -0.00000 0.00022 0.00022 2.05607 R31 2.51566 0.00007 0.00094 -0.00032 0.00063 2.51628 R32 2.79092 0.00000 -0.00005 0.00004 -0.00001 2.79090 R33 2.05071 0.00003 0.00000 0.00018 0.00018 2.05089 R34 2.58369 -0.00002 0.00012 -0.00009 0.00003 2.58372 R35 2.04086 0.00005 -0.00005 0.00025 0.00020 2.04106 R36 2.78889 -0.00004 0.00018 -0.00019 -0.00001 2.78888 R37 2.64569 -0.00003 0.00002 -0.00012 -0.00011 2.64559 R38 2.64469 0.00001 -0.00026 0.00008 -0.00018 2.64451 R39 2.61829 -0.00004 0.00024 -0.00015 0.00009 2.61838 R40 2.04940 0.00005 -0.00002 0.00025 0.00022 2.04962 R41 2.64420 0.00001 -0.00016 0.00006 -0.00010 2.64410 R42 2.04848 0.00004 -0.00003 0.00020 0.00017 2.04864 R43 2.64322 -0.00000 -0.00010 0.00001 -0.00009 2.64312 R44 2.71336 0.00000 0.00019 -0.00001 0.00018 2.71354 R45 2.61936 -0.00003 0.00029 -0.00014 0.00014 2.61951 R46 2.04863 0.00004 -0.00007 0.00021 0.00015 2.04878 R47 2.04731 0.00002 0.00006 0.00010 0.00016 2.04747 A1 1.55263 0.00003 -0.00043 0.00027 -0.00017 1.55246 A2 1.86700 -0.00015 0.00049 -0.00075 -0.00026 1.86674 A3 1.79281 0.00020 -0.00163 0.00188 0.00025 1.79307 A4 1.79203 0.00015 -0.00108 0.00131 0.00023 1.79226 A5 1.90884 -0.00014 0.00034 -0.00051 -0.00017 1.90868 A6 2.09518 0.00011 0.00047 -0.00021 0.00026 2.09544 A7 2.27894 0.00002 -0.00082 0.00073 -0.00009 2.27884 A8 1.95056 0.00003 -0.00019 0.00025 0.00005 1.95062 A9 2.00289 -0.00018 0.00161 -0.00187 -0.00026 2.00262 A10 2.15710 0.00008 -0.00082 0.00083 0.00002 2.15711 A11 2.12320 0.00010 -0.00079 0.00104 0.00025 2.12345 A12 1.92816 -0.00004 0.00076 -0.00080 -0.00004 1.92812 A13 2.21100 0.00001 -0.00051 0.00033 -0.00018 2.21082 A14 2.14401 0.00003 -0.00024 0.00046 0.00022 2.14423 A15 1.92847 0.00008 0.00135 -0.00160 -0.00026 1.92821 A16 1.88653 -0.00003 -0.00090 0.00095 0.00005 1.88658 A17 1.90425 -0.00001 0.00009 -0.00023 -0.00015 1.90410 A18 1.95714 -0.00003 -0.00111 0.00099 -0.00012 1.95702 A19 1.87811 -0.00002 0.00059 -0.00027 0.00033 1.87844 A20 1.90887 0.00001 0.00002 0.00013 0.00015 1.90902 A21 1.97444 0.00004 0.00111 -0.00110 0.00002 1.97445 A22 2.01351 0.00001 0.00088 -0.00089 -0.00001 2.01350 A23 2.00389 -0.00002 -0.00060 0.00111 0.00051 2.00440 A24 2.11812 -0.00007 -0.00164 0.00092 -0.00072 2.11741 A25 2.10583 -0.00000 -0.00045 0.00054 0.00009 2.10592 A26 2.03538 -0.00003 -0.00015 -0.00045 -0.00059 2.03479 A27 2.16557 -0.00002 -0.00020 0.00025 0.00004 2.16561 A28 1.94238 0.00005 0.00048 0.00016 0.00064 1.94302 A29 2.07639 -0.00004 0.00034 -0.00052 -0.00019 2.07621 A30 2.09278 0.00001 -0.00042 0.00043 0.00001 2.09279 A31 2.10079 -0.00006 -0.00047 -0.00004 -0.00052 2.10027 A32 2.07983 0.00006 0.00035 0.00017 0.00052 2.08035 A33 2.10244 0.00000 0.00014 -0.00014 -0.00000 2.10243 A34 2.11192 0.00001 -0.00061 0.00034 -0.00027 2.11165 A35 2.07655 -0.00001 -0.00018 -0.00001 -0.00019 2.07636 A36 2.07877 0.00000 0.00071 -0.00030 0.00041 2.07917 A37 2.01808 0.00013 0.00129 0.00032 0.00160 2.01968 A38 2.06979 -0.00006 -0.00045 -0.00011 -0.00056 2.06924 A39 2.17598 -0.00006 -0.00077 0.00004 -0.00073 2.17526 A40 2.15499 -0.00022 -0.00222 -0.00003 -0.00225 2.15273 A41 2.06787 -0.00010 -0.00070 0.00029 -0.00041 2.06746 A42 2.12690 -0.00000 -0.00076 -0.00009 -0.00085 2.12604 A43 2.08014 0.00011 0.00160 -0.00012 0.00148 2.08162 A44 2.19185 0.00001 0.00025 -0.00002 0.00023 2.19208 A45 2.03111 -0.00001 -0.00001 0.00014 0.00013 2.03124 A46 2.13950 0.00004 -0.00013 -0.00022 -0.00035 2.13916 A47 1.93307 -0.00004 -0.00095 0.00031 -0.00064 1.93243 A48 1.94025 0.00000 0.00015 -0.00004 0.00011 1.94036 A49 1.99258 -0.00003 0.00039 -0.00028 0.00012 1.99270 A50 2.19674 -0.00000 0.00001 0.00009 0.00010 2.19684 A51 2.09380 0.00003 -0.00042 0.00019 -0.00022 2.09357 A52 1.93297 -0.00005 0.00040 -0.00030 0.00010 1.93307 A53 2.10320 0.00005 -0.00057 0.00051 -0.00006 2.10314 A54 2.24695 -0.00000 0.00018 -0.00020 -0.00002 2.24692 A55 1.99600 0.00000 -0.00019 0.00004 -0.00015 1.99585 A56 2.07677 0.00000 -0.00006 0.00004 -0.00002 2.07675 A57 2.21038 -0.00001 0.00023 -0.00008 0.00016 2.21053 A58 2.12017 0.00001 0.00014 0.00001 0.00015 2.12032 A59 2.08698 -0.00001 -0.00006 -0.00002 -0.00008 2.08690 A60 2.07604 0.00001 -0.00008 0.00001 -0.00007 2.07597 A61 2.10819 0.00000 0.00002 0.00002 0.00004 2.10823 A62 2.10091 -0.00001 -0.00002 -0.00011 -0.00013 2.10078 A63 2.07401 0.00001 -0.00000 0.00009 0.00009 2.07410 A64 2.08980 0.00002 -0.00002 0.00015 0.00013 2.08993 A65 2.10076 0.00000 0.00007 0.00004 0.00012 2.10087 A66 2.09261 -0.00002 -0.00006 -0.00019 -0.00024 2.09236 A67 2.09435 -0.00004 0.00004 -0.00030 -0.00026 2.09409 A68 2.09330 0.00001 -0.00001 0.00011 0.00011 2.09340 A69 2.09554 0.00002 -0.00003 0.00018 0.00015 2.09569 A70 2.09069 0.00003 -0.00007 0.00027 0.00020 2.09089 A71 2.09224 -0.00003 0.00003 -0.00026 -0.00023 2.09201 A72 2.10025 -0.00001 0.00004 -0.00001 0.00003 2.10029 A73 2.10727 -0.00002 0.00011 -0.00015 -0.00004 2.10723 A74 2.07689 0.00001 -0.00011 0.00002 -0.00009 2.07679 A75 2.09903 0.00001 0.00000 0.00013 0.00013 2.09916 A76 3.14086 0.00001 -0.00002 0.00022 0.00020 3.14106 A77 3.14176 -0.00000 0.00002 -0.00001 0.00001 3.14177 D1 0.00707 0.00012 0.00155 0.00149 0.00304 0.01011 D2 3.13635 0.00008 0.00035 0.00159 0.00194 3.13829 D3 -0.00804 -0.00013 -0.00136 -0.00169 -0.00306 -0.01110 D4 3.12186 -0.00004 -0.00082 -0.00060 -0.00143 3.12044 D5 -0.84097 -0.00000 -0.00212 0.00080 -0.00132 -0.84229 D6 1.70668 -0.00006 -0.00219 -0.00043 -0.00262 1.70406 D7 2.93017 -0.00002 -0.00205 -0.00015 -0.00219 2.92798 D8 -0.00899 0.00004 0.00009 0.00078 0.00088 -0.00811 D9 3.13370 0.00000 -0.00034 0.00049 0.00015 3.13385 D10 0.00834 -0.00003 0.00052 -0.00127 -0.00076 0.00758 D11 -3.12766 0.00000 -0.00036 0.00089 0.00053 -3.12714 D12 -0.00021 0.00001 0.00094 -0.00083 0.00011 -0.00010 D13 3.12083 0.00002 0.00064 -0.00054 0.00010 3.12093 D14 0.00583 -0.00003 -0.00064 0.00002 -0.00062 0.00520 D15 -3.13684 0.00000 -0.00022 0.00030 0.00008 -3.13675 D16 -0.00543 0.00002 -0.00096 0.00140 0.00043 -0.00499 D17 3.13083 -0.00002 -0.00013 -0.00066 -0.00079 3.13004 D18 -3.12360 0.00001 -0.00064 0.00108 0.00044 -3.12316 D19 0.01266 -0.00003 0.00019 -0.00098 -0.00079 0.01187 D20 -0.84901 -0.00002 0.00027 0.00065 0.00092 -0.84809 D21 -2.99652 -0.00002 0.00139 -0.00019 0.00120 -2.99532 D22 1.21246 -0.00001 0.00184 -0.00076 0.00108 1.21354 D23 2.26705 -0.00002 -0.00008 0.00100 0.00091 2.26797 D24 0.11954 -0.00001 0.00104 0.00015 0.00119 0.12074 D25 -1.95466 0.00000 0.00149 -0.00042 0.00107 -1.95359 D26 -0.00400 -0.00009 -0.00127 -0.00084 -0.00211 -0.00611 D27 -3.13407 -0.00005 -0.00016 -0.00093 -0.00109 -3.13516 D28 -0.00247 -0.00001 0.00018 -0.00052 -0.00034 -0.00281 D29 -3.13493 0.00001 0.00086 -0.00008 0.00077 -3.13416 D30 1.16113 0.00000 0.00121 -0.00130 -0.00009 1.16104 D31 -1.34669 0.00003 0.00024 0.00076 0.00101 -1.34568 D32 -2.65078 0.00002 0.00113 -0.00012 0.00101 -2.64977 D33 -3.01618 -0.00000 0.00025 -0.00054 -0.00029 -3.01646 D34 0.75919 0.00002 -0.00072 0.00153 0.00081 0.75999 D35 -0.54490 0.00001 0.00017 0.00065 0.00081 -0.54409 D36 -0.91627 -0.00002 -0.00001 0.00005 0.00004 -0.91623 D37 2.85909 0.00000 -0.00098 0.00212 0.00114 2.86023 D38 1.55500 -0.00001 -0.00010 0.00124 0.00114 1.55614 D39 -0.03885 0.00002 -0.00136 0.00212 0.00076 -0.03809 D40 -2.58765 -0.00001 -0.00178 0.00218 0.00040 -2.58726 D41 2.45586 0.00000 -0.00033 -0.00004 -0.00036 2.45550 D42 -0.09294 -0.00002 -0.00074 0.00002 -0.00072 -0.09367 D43 0.07609 0.00000 -0.00124 0.00105 -0.00019 0.07590 D44 2.66360 0.00001 -0.00036 0.00121 0.00084 2.66444 D45 -2.38469 -0.00003 -0.00176 0.00063 -0.00113 -2.38582 D46 0.20282 -0.00002 -0.00089 0.00079 -0.00010 0.20272 D47 -2.92583 0.00001 0.00148 0.00029 0.00177 -2.92406 D48 0.23266 0.00001 0.00089 0.00108 0.00197 0.23463 D49 -0.30395 0.00001 0.00164 0.00031 0.00195 -0.30200 D50 2.85454 0.00001 0.00106 0.00109 0.00215 2.85669 D51 2.24127 0.00005 0.00211 0.00057 0.00269 2.24395 D52 -0.88343 0.00005 0.00153 0.00136 0.00289 -0.88054 D53 0.11185 -0.00001 -0.00195 -0.00118 -0.00313 0.10872 D54 3.11814 0.00001 -0.00089 -0.00052 -0.00141 3.11674 D55 -2.46400 -0.00002 -0.00218 -0.00095 -0.00313 -2.46712 D56 0.54230 0.00001 -0.00111 -0.00029 -0.00140 0.54089 D57 1.28029 -0.00004 -0.00295 -0.00085 -0.00380 1.27649 D58 -1.99660 -0.00001 -0.00188 -0.00019 -0.00207 -1.99867 D59 -0.20738 -0.00001 -0.00118 -0.00021 -0.00139 -0.20877 D60 -2.55434 -0.00002 -0.00009 -0.00028 -0.00037 -2.55471 D61 2.28607 0.00005 -0.00033 -0.00006 -0.00039 2.28568 D62 -0.06090 0.00004 0.00076 -0.00013 0.00064 -0.06026 D63 3.13681 -0.00000 0.00059 -0.00049 0.00010 3.13691 D64 -0.19766 0.00002 0.00009 -0.00031 -0.00022 -0.19788 D65 -0.02190 -0.00000 0.00119 -0.00129 -0.00010 -0.02200 D66 2.92681 0.00002 0.00068 -0.00110 -0.00042 2.92639 D67 -2.82254 0.00002 -0.00235 0.00063 -0.00172 -2.82426 D68 0.51910 -0.00002 -0.00262 -0.00065 -0.00328 0.51583 D69 0.50798 -0.00000 -0.00180 0.00041 -0.00139 0.50659 D70 -2.43356 -0.00004 -0.00208 -0.00087 -0.00295 -2.43650 D71 -0.27286 -0.00000 0.00223 -0.00044 0.00179 -0.27107 D72 2.65493 0.00003 0.00259 0.00092 0.00351 2.65844 D73 2.73816 0.00002 0.00047 0.00108 0.00155 2.73971 D74 -0.26338 0.00000 -0.00065 0.00037 -0.00028 -0.26366 D75 -0.09755 0.00004 0.00313 0.00071 0.00384 -0.09371 D76 3.03107 -0.00000 0.00187 0.00081 0.00269 3.03376 D77 1.22986 0.00005 0.00387 0.00031 0.00418 1.23404 D78 -1.92471 -0.00000 0.00261 0.00041 0.00303 -1.92168 D79 -2.70917 0.00004 0.00234 0.00051 0.00285 -2.70632 D80 0.41945 -0.00001 0.00108 0.00062 0.00170 0.42115 D81 0.00775 0.00011 0.00099 0.00163 0.00262 0.01037 D82 3.13939 0.00008 0.00025 0.00115 0.00140 3.14079 D83 -3.12093 0.00002 0.00040 0.00042 0.00082 -3.12011 D84 0.01071 -0.00001 -0.00034 -0.00006 -0.00040 0.01031 D85 -2.95737 -0.00001 0.00052 -0.00027 0.00025 -2.95712 D86 0.18466 -0.00001 0.00035 0.00010 0.00044 0.18511 D87 0.19459 0.00002 0.00129 0.00023 0.00152 0.19611 D88 -2.94656 0.00002 0.00112 0.00060 0.00171 -2.94485 D89 -3.13232 0.00000 -0.00014 0.00035 0.00020 -3.13211 D90 0.02218 0.00001 -0.00009 0.00038 0.00029 0.02247 D91 0.00884 -0.00000 0.00003 -0.00002 0.00001 0.00885 D92 -3.11985 -0.00000 0.00008 0.00002 0.00010 -3.11975 D93 3.13420 -0.00001 0.00011 -0.00035 -0.00024 3.13396 D94 -0.00668 -0.00001 0.00018 -0.00046 -0.00028 -0.00696 D95 -0.00697 -0.00000 -0.00006 0.00001 -0.00005 -0.00702 D96 3.13534 -0.00000 0.00002 -0.00010 -0.00009 3.13525 D97 -0.00468 0.00000 -0.00002 0.00006 0.00004 -0.00464 D98 -3.13998 0.00000 0.00005 -0.00003 0.00003 -3.13996 D99 3.12421 0.00000 -0.00007 0.00002 -0.00005 3.12415 D100 -0.01110 -0.00000 0.00000 -0.00006 -0.00006 -0.01116 D101 -0.00146 -0.00000 0.00004 -0.00008 -0.00004 -0.00150 D102 -3.13941 -0.00000 0.00015 -0.00018 -0.00003 -3.13945 D103 3.13388 0.00000 -0.00003 0.00000 -0.00003 3.13385 D104 -0.00408 -0.00000 0.00007 -0.00010 -0.00002 -0.00410 D105 0.00330 -0.00000 -0.00007 0.00007 -0.00000 0.00330 D106 -3.13989 0.00000 0.00002 0.00001 0.00003 -3.13987 D107 3.14125 0.00000 -0.00018 0.00017 -0.00001 3.14124 D108 -0.00194 0.00000 -0.00009 0.00011 0.00002 -0.00192 D109 0.00097 0.00000 0.00008 -0.00003 0.00005 0.00102 D110 -3.14134 0.00000 0.00000 0.00008 0.00008 -3.14126 D111 -3.13901 0.00000 -0.00001 0.00003 0.00002 -3.13899 D112 0.00186 0.00000 -0.00008 0.00014 0.00006 0.00192 Item Value Threshold Converged? Maximum Force 0.000264 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.015232 0.000006 NO RMS Displacement 0.003685 0.000004 NO Predicted change in Energy=-3.237554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.661550 5.273040 7.274163 2 9 0 -1.121027 8.029264 3.891943 3 9 0 3.880891 9.711039 3.934671 4 8 0 3.115858 5.648957 4.845866 5 1 0 3.314484 5.419368 3.916449 6 7 0 5.293081 7.419385 0.939239 7 7 0 4.426082 6.008321 2.467062 8 7 0 4.986954 7.079049 3.078399 9 7 0 2.045795 7.514306 8.464605 10 7 0 -0.464561 9.382322 15.410126 11 6 0 4.633308 6.263353 1.187120 12 6 0 5.492752 7.906320 2.150940 13 6 0 4.946296 7.194389 4.525731 14 6 0 3.540111 6.944832 5.038936 15 6 0 2.428460 8.036975 4.925710 16 6 0 1.065637 7.563903 4.576731 17 6 0 0.113006 8.442749 4.215021 18 6 0 0.351588 9.863448 4.406835 19 6 0 1.638282 10.252301 4.349867 20 6 0 2.662977 9.406090 4.433404 21 6 0 3.075458 7.568190 6.289816 22 6 0 2.297071 6.894314 7.348677 23 6 0 1.014568 5.488115 8.848068 24 6 0 1.318887 6.730315 9.331477 25 6 0 0.936718 7.282195 10.645778 26 6 0 0.393131 6.471313 11.649242 27 6 0 0.028957 7.006704 12.874225 28 6 0 0.210507 8.372782 13.116338 29 6 0 0.759431 9.191599 12.124104 30 6 0 1.118320 8.646035 10.901375 31 6 0 -0.162958 8.931638 14.385250 32 1 0 4.295671 5.590067 0.412879 33 1 0 5.982281 8.835875 2.399678 34 1 0 0.843713 6.506332 4.632266 35 1 0 -0.466845 10.484646 4.764715 36 1 0 3.706709 8.348117 6.703438 37 1 0 0.445352 4.700310 9.319161 38 1 0 0.261185 5.407639 11.483181 39 1 0 -0.389964 6.372189 13.646984 40 1 0 0.900739 10.249549 12.314349 41 1 0 1.544470 9.273176 10.127418 42 1 0 5.311599 8.181729 4.796065 43 1 0 5.598473 6.433755 4.963697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.174835 0.000000 3 F 5.981097 5.277251 0.000000 4 O 2.855337 4.952477 4.232737 0.000000 5 H 3.745376 5.146447 4.328925 0.977741 0.000000 6 N 7.610918 7.087397 4.027228 4.810036 4.096180 7 N 5.593880 6.073295 4.020103 2.739442 1.919177 8 N 5.650169 6.234757 2.980595 2.944504 2.500805 9 N 2.566724 5.585981 5.358500 4.209494 5.165661 10 N 9.359511 11.615948 12.275060 11.762696 12.731488 11 C 6.845740 6.599007 4.472327 4.008312 3.146562 12 C 6.918069 6.840196 3.006127 4.243576 3.747906 13 C 4.694147 6.157200 2.796063 2.416889 2.486912 14 C 3.364538 4.921158 2.997905 1.377156 1.907334 15 C 3.707118 3.696971 2.427798 2.486267 2.942025 16 C 3.588775 2.338161 3.598346 2.818308 3.176840 17 C 4.669411 1.340964 3.985488 4.149743 4.413552 18 C 5.568610 2.407891 3.564007 5.059236 5.363681 19 C 5.774521 3.572866 2.344067 4.860044 5.133687 20 C 5.114183 4.062944 1.350942 3.806741 4.072549 21 C 2.869806 4.855190 3.284393 2.402099 3.210520 22 C 1.742977 4.992044 4.700837 2.912969 3.871793 23 C 1.715232 5.965013 7.084516 4.523153 5.441985 24 C 2.544329 6.101555 6.676383 4.951681 5.918066 25 C 3.991225 7.099769 7.720518 6.407425 7.376162 26 C 4.710208 8.055779 9.065038 7.373970 8.332885 27 C 6.085364 9.113149 10.102795 8.707869 9.672439 28 C 6.770889 9.326330 9.978259 9.179378 10.148658 29 C 6.300068 8.523826 8.779530 8.430647 9.387418 30 C 4.982857 7.384254 7.569743 7.045696 8.001481 31 C 8.202544 10.575521 11.232755 10.607850 11.576892 32 H 7.356379 6.884344 5.436678 4.587679 3.642372 33 H 7.424494 7.303044 2.745533 4.935247 4.592413 34 H 3.028116 2.593762 4.470038 2.437901 2.792596 35 H 6.163459 2.686743 4.493356 6.018824 6.377699 36 H 3.736911 5.595820 3.090950 3.329436 4.061861 37 H 2.447280 6.556689 8.118071 5.295461 6.159404 38 H 4.437903 8.149253 9.412839 7.229201 8.159547 39 H 6.784519 9.921753 11.122822 9.501238 10.455339 40 H 7.123760 8.941707 8.910124 9.047124 9.984064 41 H 4.914861 6.894442 6.633303 6.595378 7.520699 42 H 5.284345 6.497643 2.264446 3.352416 3.520345 43 H 4.710083 6.988991 3.840517 2.606371 2.709670 6 7 8 9 10 6 N 0.000000 7 N 2.253226 0.000000 8 N 2.187589 1.354537 0.000000 9 N 8.196646 6.626031 6.152323 0.000000 10 N 15.697456 14.241671 13.678288 7.617850 0.000000 11 C 1.353940 1.321452 2.089824 7.824443 15.427578 12 C 1.321058 2.200026 1.341785 7.203995 14.610755 13 C 3.610236 2.432180 1.452489 4.902038 12.350485 14 C 4.483929 2.876897 2.440302 3.780541 11.381579 15 C 4.947668 3.761766 3.297889 3.597693 10.959129 16 C 5.578845 4.261822 4.225732 4.009830 11.091015 17 C 6.213791 5.252088 5.187192 4.759901 11.249301 18 C 6.512758 5.935168 5.568145 4.985409 11.044003 19 C 5.745899 5.415547 4.785370 4.959210 11.291951 20 C 4.803502 4.303472 3.556969 4.495592 11.413610 21 C 5.793847 4.344056 3.769121 2.406827 9.950019 22 C 7.094552 5.398874 5.050235 1.301086 8.877148 23 C 9.197013 7.254398 7.183314 2.305628 7.772598 24 C 9.311213 7.569421 7.257914 1.376409 6.867591 25 C 10.640189 8.982751 8.585506 2.457935 5.391950 26 C 11.815774 10.039496 9.743300 3.736448 4.832583 27 C 13.050870 11.341981 10.979307 4.875453 3.509689 28 C 13.229635 11.694820 11.191443 5.073842 2.595449 29 C 12.198193 10.809072 10.205860 4.226106 3.511762 30 C 10.870946 9.435914 8.866833 2.842335 4.834922 31 C 14.589396 13.101461 12.561789 6.476222 1.159505 32 H 2.149019 2.100383 3.130485 8.578749 16.185130 33 H 2.148098 3.228213 2.130205 7.350225 14.530386 34 H 5.853972 4.215388 4.461945 4.140995 11.231437 35 H 7.563521 7.018364 6.647231 5.368936 10.702331 36 H 6.050216 4.892752 4.048514 2.560388 9.709557 37 H 10.055692 8.031711 8.076612 3.348172 7.736215 38 H 11.855033 9.949754 9.786055 4.090804 5.634333 39 H 13.959957 12.178562 11.878800 5.839041 3.489289 40 H 12.517812 11.286502 10.585461 4.859346 3.492845 41 H 10.095110 8.811584 8.145769 2.471820 5.652887 42 H 3.931490 3.306372 2.066802 4.956725 12.143465 43 H 4.154634 2.790821 2.084396 5.103477 12.433114 11 12 13 14 15 11 C 0.000000 12 C 2.089721 0.000000 13 C 3.480103 2.538718 0.000000 14 C 4.061525 3.616322 1.517568 0.000000 15 C 4.688726 4.135976 2.685038 1.562487 0.000000 16 C 5.090106 5.059748 3.898545 2.592278 1.484207 17 C 5.860980 5.787042 5.001563 3.829836 2.455822 18 C 6.454486 5.945669 5.315012 4.368587 2.814006 19 C 5.906341 5.019546 4.508293 3.876999 2.421496 20 C 4.929236 3.932757 3.180203 2.682130 1.473716 21 C 5.492450 4.804990 2.598414 1.472813 1.580871 22 C 6.619736 6.184901 3.882971 2.623471 2.682108 23 C 8.508020 8.411502 6.087072 4.796861 4.886785 24 C 8.805339 8.388339 6.038928 4.837950 4.727504 25 C 10.206324 9.659671 7.317062 6.190973 5.959377 26 C 11.290631 10.875804 8.485196 7.336473 7.197204 27 C 12.583365 12.068604 9.690862 8.586256 8.366479 28 C 12.896399 12.180297 9.880022 8.852667 8.492259 29 C 11.966586 11.113967 8.902469 7.935978 7.479016 30 C 10.601843 9.810858 7.576907 6.567142 6.147845 31 C 14.293865 13.517273 11.239779 10.247619 9.848795 32 H 1.080167 3.133510 4.462366 4.879207 5.462552 33 H 3.147681 1.079621 2.878861 4.062748 4.432688 34 H 5.127290 5.452569 4.161245 2.761924 2.222702 35 H 7.525296 6.999741 6.339164 5.353613 3.794707 36 H 5.969472 4.910231 2.758636 2.183467 2.211571 37 H 9.279665 9.334781 7.032489 5.738967 5.862463 38 H 11.218583 10.986511 8.576063 7.392064 7.389920 39 H 13.434781 13.004573 10.599478 9.480079 9.315345 40 H 12.395042 11.396148 9.293175 8.415407 7.862659 41 H 9.926172 9.004522 6.875512 5.941078 5.419169 42 H 4.143034 2.665586 1.086907 2.174183 2.889680 43 H 3.901681 3.176668 1.093487 2.122196 3.552568 16 17 18 19 20 16 C 0.000000 17 C 1.345627 0.000000 18 C 2.413843 1.453307 0.000000 19 C 2.758056 2.370470 1.345374 0.000000 20 C 2.442477 2.734607 2.356353 1.331560 0.000000 21 C 2.640845 3.720989 4.029056 3.610171 2.644671 22 C 3.106197 4.121600 4.610324 4.550048 3.865452 23 C 4.749297 5.568465 6.269579 6.581816 6.128379 24 C 4.833902 5.528535 5.916441 6.109242 5.740859 25 C 6.076950 6.586352 6.777142 6.996587 6.788556 26 C 7.187936 7.696277 7.997547 8.314274 8.113780 27 C 8.380548 8.777877 8.942135 9.262209 9.162018 28 C 8.620349 8.902126 8.837274 9.078664 9.081611 29 C 7.726965 7.970711 7.757187 7.895329 7.925677 30 C 6.416768 6.764563 6.651993 6.765553 6.693153 31 C 9.979338 10.185712 10.035028 10.280930 10.356169 32 H 5.627327 6.331569 7.054733 6.655675 5.778611 33 H 5.525474 6.156168 6.065417 4.967879 3.934331 34 H 1.082031 2.111335 3.400476 3.839710 3.428975 35 H 3.303722 2.192655 1.088025 2.158157 3.326986 36 H 3.480393 4.372171 4.339061 3.666552 2.713252 37 H 5.574546 6.337867 7.127253 7.545964 7.136725 38 H 7.279813 7.877818 8.362839 8.732201 8.453140 39 H 9.263285 9.669650 9.905511 10.276451 10.169319 40 H 8.192108 8.335717 7.935957 7.998560 8.119495 41 H 5.827608 6.139637 5.873368 5.860681 5.804353 42 H 4.296279 5.237472 5.251798 4.240238 2.940371 43 H 4.687599 5.889561 6.293067 5.535449 4.211072 21 22 23 24 25 21 C 0.000000 22 C 1.476882 0.000000 23 C 3.888268 2.422887 0.000000 24 C 3.610994 2.217033 1.367243 0.000000 25 C 4.861112 3.587742 2.540973 1.475809 0.000000 26 C 6.092738 4.722158 3.033057 2.509211 1.399984 27 C 7.276736 5.973999 4.414463 3.780394 2.421963 28 C 7.446926 6.309162 5.214014 4.272163 2.796502 29 C 6.483699 5.517840 4.951090 3.764263 2.421302 30 C 5.124316 4.132753 3.768194 2.484912 1.399417 31 C 8.825099 7.727599 6.626070 5.708092 4.232446 32 H 6.319832 7.334900 9.051433 9.471156 10.902206 33 H 5.018946 6.468618 8.801557 8.615710 9.791312 34 H 2.975854 3.105104 4.340385 4.728482 6.064070 35 H 4.835242 5.215992 6.620700 6.175690 6.841972 36 H 1.085287 2.125313 4.475117 3.901995 4.934682 37 H 4.931443 3.482144 1.080080 2.210008 2.944059 38 H 6.289607 4.842434 2.741876 2.738255 2.161377 39 H 8.219945 6.867419 5.077784 4.655323 3.405207 40 H 6.943637 6.153475 5.890612 4.632212 3.404499 41 H 4.469685 3.734540 4.030411 2.674051 2.145242 42 H 2.758269 4.154593 6.491437 6.214364 7.359884 43 H 3.067758 4.098720 6.082332 6.122117 7.398504 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.408590 1.399196 0.000000 29 C 2.785611 2.422817 1.398680 0.000000 30 C 2.411352 2.786800 2.409325 1.386184 0.000000 31 C 3.721314 2.454669 1.435944 2.455843 3.722986 32 H 11.927374 13.247523 13.631211 12.752600 11.377304 33 H 11.062738 12.186225 12.180912 11.043965 9.796582 34 H 7.031515 8.297234 8.709998 7.958982 6.629892 35 H 8.015180 8.837763 8.641086 7.572075 6.599381 36 H 6.242048 7.307795 7.304062 6.227482 4.940768 37 H 2.927192 4.258088 5.287792 5.304528 4.304071 38 H 1.084614 2.132121 3.385534 3.870063 3.400057 39 H 2.148031 1.084094 2.155116 3.404313 3.870874 40 H 3.869768 3.404338 2.154498 1.084168 2.148277 41 H 3.389980 3.870223 3.394673 2.147020 1.083476 42 H 8.607142 9.723357 9.761382 8.685749 7.421185 43 H 8.473105 9.691452 9.962709 9.071575 7.760283 31 32 33 34 35 31 C 0.000000 32 H 15.042361 0.000000 33 H 13.469486 4.162606 0.000000 34 H 10.100307 5.528000 6.067627 0.000000 35 H 9.749813 8.097959 7.064210 4.190715 0.000000 36 H 8.621198 6.893827 4.892697 3.984806 5.073653 37 H 6.628682 9.743639 9.779557 5.038591 7.418465 38 H 4.584809 11.783970 11.269152 6.962867 8.452444 39 H 2.673453 14.060883 13.159679 9.099731 9.788407 40 H 2.675252 13.224270 11.230371 8.545720 7.676101 41 H 4.600119 10.747402 8.922071 6.192187 5.854197 42 H 11.067322 5.192411 2.573012 4.774494 6.220517 43 H 11.322508 4.808226 3.534357 4.766850 7.296396 36 37 38 39 40 36 H 0.000000 37 H 5.548419 0.000000 38 H 6.585135 2.284122 0.000000 39 H 8.300594 4.714125 2.456907 0.000000 40 H 6.555245 6.322387 4.954187 4.298343 0.000000 41 H 4.153871 4.772047 4.292702 4.954302 2.479993 42 H 2.498285 7.500603 8.827219 10.682745 8.958581 43 H 3.204724 6.966317 8.487829 10.548206 9.521612 41 42 43 41 H 0.000000 42 H 6.618598 0.000000 43 H 7.152710 1.779272 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3234301 0.0641499 0.0618181 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.8076143906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.7735350454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-129276.chk" B after Tr= 0.005195 -0.002479 0.001923 Rot= 1.000000 0.000043 0.000025 -0.000131 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2430 2015. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2881 558. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300031 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031817 0.000092849 -0.000007819 2 9 0.000097546 0.000046984 0.000007367 3 9 0.000141766 0.000007676 -0.000007326 4 8 -0.000052549 -0.000041900 0.000118945 5 1 0.000021078 0.000049070 -0.000020815 6 7 0.000025550 -0.000052401 0.000154215 7 7 0.000023695 -0.000041733 -0.000165000 8 7 0.000054777 0.000161981 0.000071809 9 7 0.000020003 0.000013226 -0.000110015 10 7 -0.000004779 -0.000003547 0.000006705 11 6 -0.000085489 -0.000091703 -0.000105370 12 6 0.000004695 0.000110341 -0.000088808 13 6 0.000069721 -0.000031926 -0.000031072 14 6 -0.000032409 0.000038674 0.000077390 15 6 -0.000040504 0.000050558 -0.000039068 16 6 0.000167422 -0.000043802 0.000035959 17 6 -0.000207849 0.000025100 -0.000038892 18 6 -0.000002213 -0.000095747 0.000050480 19 6 0.000056492 0.000077025 -0.000072076 20 6 -0.000198181 -0.000089985 0.000073267 21 6 0.000050059 -0.000063104 -0.000048849 22 6 0.000040491 0.000097819 -0.000001546 23 6 -0.000012200 -0.000119894 0.000086863 24 6 -0.000077838 -0.000049517 0.000010124 25 6 -0.000014926 -0.000079529 -0.000006052 26 6 -0.000030939 -0.000039824 0.000070119 27 6 -0.000003085 -0.000106266 -0.000048264 28 6 -0.000011542 0.000045458 0.000055112 29 6 0.000043904 0.000013651 -0.000095592 30 6 0.000002856 0.000155478 0.000054206 31 6 0.000022113 -0.000019040 -0.000074329 32 1 0.000007235 0.000010022 0.000029085 33 1 -0.000016245 -0.000029110 0.000007004 34 1 -0.000002926 0.000018141 0.000042017 35 1 -0.000015302 -0.000011672 -0.000012572 36 1 0.000007587 -0.000040016 -0.000026655 37 1 0.000017458 0.000028333 0.000018186 38 1 0.000005326 0.000027503 0.000010797 39 1 0.000009831 -0.000004756 -0.000025043 40 1 0.000001832 -0.000007258 -0.000014240 41 1 -0.000016970 -0.000006884 0.000041770 42 1 0.000026682 -0.000030196 -0.000005565 43 1 -0.000060355 0.000029923 0.000023547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207849 RMS 0.000064617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164398 RMS 0.000040277 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= -2.92D-06 DEPred=-3.24D-06 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 3.0030D-01 5.0222D-02 Trust test= 9.02D-01 RLast= 1.67D-02 DXMaxT set to 1.79D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00523 0.00982 0.01088 0.01103 0.01136 Eigenvalues --- 0.01453 0.01582 0.01612 0.01612 0.01651 Eigenvalues --- 0.01666 0.01787 0.01854 0.01873 0.02001 Eigenvalues --- 0.02097 0.02105 0.02119 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02213 0.02217 Eigenvalues --- 0.02242 0.02283 0.02383 0.02437 0.02488 Eigenvalues --- 0.02536 0.02546 0.02564 0.02630 0.02758 Eigenvalues --- 0.02849 0.04182 0.04533 0.05048 0.05588 Eigenvalues --- 0.06483 0.09154 0.09282 0.11033 0.12266 Eigenvalues --- 0.12895 0.15738 0.15862 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16054 Eigenvalues --- 0.16638 0.17350 0.17806 0.20398 0.20748 Eigenvalues --- 0.21972 0.22440 0.22924 0.23230 0.23292 Eigenvalues --- 0.23823 0.24006 0.24128 0.24479 0.24590 Eigenvalues --- 0.24937 0.24985 0.24999 0.25000 0.25276 Eigenvalues --- 0.26224 0.29768 0.30341 0.30527 0.31440 Eigenvalues --- 0.32465 0.33310 0.33822 0.34433 0.34895 Eigenvalues --- 0.34936 0.35054 0.35207 0.35313 0.35337 Eigenvalues --- 0.35391 0.35404 0.35436 0.35632 0.35721 Eigenvalues --- 0.35889 0.35914 0.36200 0.36218 0.40355 Eigenvalues --- 0.41931 0.42527 0.44200 0.45749 0.46111 Eigenvalues --- 0.46781 0.47750 0.47947 0.48817 0.49166 Eigenvalues --- 0.49942 0.50384 0.51321 0.52734 0.54321 Eigenvalues --- 0.54725 0.56233 0.57312 0.58017 0.61387 Eigenvalues --- 0.62596 0.64854 1.28220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.44264882D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09570 0.29374 -0.15569 -0.07440 -0.14671 RFO-DIIS coefs: -0.01265 Iteration 1 RMS(Cart)= 0.00196800 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29375 -0.00000 -0.00010 0.00001 -0.00009 3.29366 R2 3.24132 0.00000 0.00003 -0.00002 0.00001 3.24133 R3 2.53406 -0.00011 0.00023 -0.00020 0.00004 2.53409 R4 2.55291 0.00013 -0.00004 0.00018 0.00014 2.55305 R5 1.84766 0.00001 0.00027 -0.00017 0.00010 1.84776 R6 2.60245 -0.00001 -0.00029 0.00004 -0.00025 2.60220 R7 2.55858 0.00000 -0.00014 0.00009 -0.00005 2.55852 R8 2.49644 -0.00002 -0.00009 0.00010 0.00001 2.49645 R9 2.55970 0.00016 -0.00040 0.00047 0.00007 2.55977 R10 2.49718 -0.00005 0.00012 -0.00012 0.00000 2.49718 R11 2.53561 0.00002 0.00005 -0.00004 0.00001 2.53561 R12 2.74481 0.00009 -0.00001 0.00012 0.00011 2.74492 R13 2.45870 -0.00005 0.00005 -0.00007 -0.00002 2.45867 R14 2.60104 0.00013 -0.00030 0.00035 0.00005 2.60109 R15 2.19115 0.00001 -0.00002 0.00001 -0.00001 2.19114 R16 2.04122 -0.00003 0.00004 -0.00005 -0.00001 2.04121 R17 2.04019 -0.00003 0.00008 -0.00009 -0.00001 2.04018 R18 2.86779 0.00009 0.00004 0.00009 0.00013 2.86792 R19 2.05396 -0.00002 0.00004 -0.00007 -0.00003 2.05393 R20 2.06639 -0.00005 0.00016 -0.00018 -0.00001 2.06638 R21 2.95267 -0.00002 0.00111 -0.00049 0.00062 2.95329 R22 2.78321 -0.00007 -0.00018 -0.00013 -0.00031 2.78290 R23 2.80474 -0.00009 -0.00029 -0.00014 -0.00042 2.80432 R24 2.78492 -0.00007 -0.00047 0.00001 -0.00046 2.78446 R25 2.98741 -0.00004 0.00066 -0.00020 0.00047 2.98788 R26 2.54287 0.00008 0.00001 0.00010 0.00011 2.54298 R27 2.04474 -0.00002 0.00002 -0.00004 -0.00001 2.04473 R28 2.74635 -0.00004 -0.00051 0.00005 -0.00046 2.74589 R29 2.54239 0.00006 0.00051 -0.00008 0.00043 2.54281 R30 2.05607 0.00000 0.00009 -0.00003 0.00006 2.05613 R31 2.51628 0.00001 0.00052 -0.00015 0.00037 2.51665 R32 2.79090 -0.00002 -0.00002 -0.00003 -0.00004 2.79086 R33 2.05089 -0.00003 0.00011 -0.00012 -0.00002 2.05088 R34 2.58372 -0.00002 0.00007 -0.00007 -0.00000 2.58372 R35 2.04106 -0.00002 0.00008 -0.00007 0.00001 2.04106 R36 2.78888 -0.00003 0.00008 -0.00011 -0.00003 2.78884 R37 2.64559 0.00002 -0.00005 0.00005 -0.00000 2.64559 R38 2.64451 0.00010 -0.00020 0.00025 0.00005 2.64457 R39 2.61838 -0.00010 0.00017 -0.00024 -0.00007 2.61830 R40 2.04962 -0.00003 0.00011 -0.00011 -0.00000 2.04962 R41 2.64410 0.00007 -0.00013 0.00018 0.00005 2.64415 R42 2.04864 -0.00002 0.00008 -0.00008 -0.00000 2.04864 R43 2.64312 0.00004 -0.00009 0.00010 0.00001 2.64314 R44 2.71354 -0.00007 0.00017 -0.00021 -0.00003 2.71351 R45 2.61951 -0.00012 0.00021 -0.00028 -0.00007 2.61944 R46 2.04878 -0.00001 0.00005 -0.00004 0.00001 2.04879 R47 2.04747 -0.00004 0.00011 -0.00013 -0.00002 2.04745 A1 1.55246 0.00009 -0.00032 0.00045 0.00012 1.55259 A2 1.86674 -0.00010 0.00037 -0.00077 -0.00040 1.86634 A3 1.79307 0.00012 -0.00068 0.00088 0.00020 1.79326 A4 1.79226 0.00007 -0.00050 0.00064 0.00015 1.79241 A5 1.90868 -0.00007 0.00013 -0.00019 -0.00007 1.90861 A6 2.09544 0.00005 0.00016 -0.00003 0.00013 2.09557 A7 2.27884 0.00001 -0.00030 0.00023 -0.00006 2.27878 A8 1.95062 -0.00000 -0.00006 0.00005 -0.00000 1.95061 A9 2.00262 -0.00009 0.00072 -0.00092 -0.00020 2.00242 A10 2.15711 0.00006 -0.00043 0.00055 0.00012 2.15723 A11 2.12345 0.00003 -0.00029 0.00037 0.00008 2.12353 A12 1.92812 -0.00003 0.00033 -0.00041 -0.00008 1.92803 A13 2.21082 0.00003 -0.00034 0.00037 0.00003 2.21085 A14 2.14423 0.00000 0.00001 0.00004 0.00005 2.14428 A15 1.92821 0.00011 0.00024 -0.00009 0.00015 1.92836 A16 1.88658 -0.00006 -0.00028 0.00020 -0.00008 1.88650 A17 1.90410 0.00002 -0.00010 0.00024 0.00015 1.90425 A18 1.95702 -0.00000 -0.00036 0.00033 -0.00003 1.95699 A19 1.87844 -0.00007 0.00040 -0.00052 -0.00012 1.87831 A20 1.90902 0.00001 0.00011 -0.00016 -0.00005 1.90897 A21 1.97445 0.00003 0.00026 -0.00014 0.00013 1.97458 A22 2.01350 -0.00004 0.00042 -0.00046 -0.00004 2.01346 A23 2.00440 -0.00007 -0.00000 -0.00003 -0.00004 2.00436 A24 2.11741 0.00001 -0.00063 0.00024 -0.00039 2.11701 A25 2.10592 0.00004 -0.00022 0.00043 0.00021 2.10613 A26 2.03479 -0.00003 -0.00025 -0.00015 -0.00040 2.03439 A27 2.16561 0.00001 0.00006 -0.00000 0.00006 2.16567 A28 1.94302 0.00002 0.00036 0.00004 0.00039 1.94341 A29 2.07621 -0.00005 0.00003 -0.00020 -0.00017 2.07604 A30 2.09279 0.00004 -0.00020 0.00024 0.00004 2.09284 A31 2.10027 0.00001 -0.00032 0.00016 -0.00016 2.10011 A32 2.08035 -0.00001 0.00031 -0.00017 0.00014 2.08049 A33 2.10243 0.00000 0.00002 0.00000 0.00002 2.10245 A34 2.11165 0.00004 -0.00034 0.00027 -0.00007 2.11158 A35 2.07636 -0.00000 -0.00013 0.00003 -0.00010 2.07627 A36 2.07917 -0.00004 0.00039 -0.00022 0.00017 2.07934 A37 2.01968 0.00003 0.00098 -0.00014 0.00084 2.02052 A38 2.06924 -0.00003 -0.00035 0.00001 -0.00034 2.06890 A39 2.17526 0.00000 -0.00055 0.00025 -0.00031 2.17495 A40 2.15273 -0.00007 -0.00147 0.00029 -0.00118 2.15156 A41 2.06746 -0.00007 -0.00030 -0.00005 -0.00034 2.06712 A42 2.12604 0.00003 -0.00063 0.00023 -0.00040 2.12564 A43 2.08162 0.00004 0.00102 -0.00013 0.00088 2.08250 A44 2.19208 -0.00003 0.00024 -0.00028 -0.00004 2.19204 A45 2.03124 -0.00001 0.00006 -0.00013 -0.00007 2.03117 A46 2.13916 -0.00004 -0.00018 -0.00026 -0.00044 2.13872 A47 1.93243 0.00001 -0.00058 0.00043 -0.00015 1.93229 A48 1.94036 0.00004 0.00003 0.00027 0.00030 1.94066 A49 1.99270 -0.00005 0.00027 -0.00033 -0.00005 1.99264 A50 2.19684 -0.00007 0.00007 -0.00021 -0.00014 2.19670 A51 2.09357 0.00012 -0.00034 0.00053 0.00019 2.09376 A52 1.93307 -0.00008 0.00029 -0.00043 -0.00014 1.93293 A53 2.10314 0.00007 -0.00030 0.00041 0.00011 2.10325 A54 2.24692 0.00001 -0.00000 0.00003 0.00003 2.24695 A55 1.99585 0.00004 -0.00018 0.00026 0.00008 1.99593 A56 2.07675 0.00002 -0.00005 0.00009 0.00005 2.07680 A57 2.21053 -0.00007 0.00023 -0.00035 -0.00013 2.21041 A58 2.12032 -0.00005 0.00016 -0.00024 -0.00009 2.12023 A59 2.08690 0.00002 -0.00005 0.00007 0.00001 2.08692 A60 2.07597 0.00003 -0.00010 0.00017 0.00007 2.07604 A61 2.10823 -0.00002 0.00005 -0.00009 -0.00004 2.10819 A62 2.10078 0.00001 -0.00009 0.00010 0.00001 2.10079 A63 2.07410 0.00000 0.00004 -0.00001 0.00003 2.07413 A64 2.08993 -0.00002 0.00007 -0.00009 -0.00002 2.08992 A65 2.10087 -0.00001 0.00010 -0.00012 -0.00002 2.10085 A66 2.09236 0.00003 -0.00017 0.00021 0.00004 2.09240 A67 2.09409 0.00003 -0.00015 0.00019 0.00004 2.09413 A68 2.09340 -0.00001 0.00007 -0.00008 -0.00002 2.09339 A69 2.09569 -0.00002 0.00008 -0.00011 -0.00003 2.09566 A70 2.09089 -0.00002 0.00009 -0.00011 -0.00002 2.09087 A71 2.09201 0.00002 -0.00013 0.00017 0.00003 2.09204 A72 2.10029 -0.00000 0.00004 -0.00006 -0.00002 2.10027 A73 2.10723 -0.00002 0.00004 -0.00008 -0.00004 2.10719 A74 2.07679 0.00003 -0.00013 0.00021 0.00008 2.07687 A75 2.09916 -0.00001 0.00009 -0.00012 -0.00003 2.09912 A76 3.14106 -0.00001 -0.00002 -0.00042 -0.00044 3.14062 A77 3.14177 -0.00000 0.00001 -0.00005 -0.00004 3.14173 D1 0.01011 -0.00004 -0.00048 -0.00028 -0.00076 0.00935 D2 3.13829 -0.00003 -0.00031 -0.00043 -0.00074 3.13754 D3 -0.01110 0.00004 0.00054 0.00026 0.00080 -0.01030 D4 3.12044 0.00002 -0.00006 0.00033 0.00027 3.12071 D5 -0.84229 0.00000 -0.00111 0.00043 -0.00068 -0.84297 D6 1.70406 0.00001 -0.00127 -0.00000 -0.00127 1.70279 D7 2.92798 -0.00002 -0.00108 -0.00009 -0.00117 2.92680 D8 -0.00811 -0.00002 -0.00012 -0.00025 -0.00038 -0.00848 D9 3.13385 -0.00000 -0.00009 0.00006 -0.00003 3.13382 D10 0.00758 0.00002 0.00027 0.00011 0.00038 0.00796 D11 -3.12714 0.00000 0.00033 -0.00025 0.00008 -3.12706 D12 -0.00010 0.00000 0.00023 -0.00020 0.00004 -0.00007 D13 3.12093 0.00001 -0.00002 0.00028 0.00026 3.12119 D14 0.00520 0.00001 -0.00007 0.00028 0.00022 0.00542 D15 -3.13675 -0.00001 -0.00009 -0.00003 -0.00012 -3.13687 D16 -0.00499 -0.00002 -0.00033 0.00006 -0.00027 -0.00527 D17 3.13004 0.00001 -0.00039 0.00041 0.00001 3.13005 D18 -3.12316 -0.00003 -0.00005 -0.00049 -0.00053 -3.12369 D19 0.01187 -0.00000 -0.00011 -0.00014 -0.00025 0.01163 D20 -0.84809 -0.00001 0.00081 -0.00070 0.00012 -0.84797 D21 -2.99532 -0.00003 0.00129 -0.00118 0.00012 -2.99520 D22 1.21354 -0.00001 0.00138 -0.00124 0.00014 1.21369 D23 2.26797 0.00000 0.00050 -0.00010 0.00040 2.26837 D24 0.12074 -0.00002 0.00098 -0.00058 0.00040 0.12114 D25 -1.95359 -0.00000 0.00107 -0.00064 0.00042 -1.95316 D26 -0.00611 0.00003 0.00027 0.00022 0.00049 -0.00562 D27 -3.13516 0.00002 0.00011 0.00037 0.00048 -3.13468 D28 -0.00281 0.00000 0.00017 -0.00001 0.00015 -0.00266 D29 -3.13416 -0.00001 0.00022 -0.00037 -0.00015 -3.13431 D30 1.16104 0.00004 0.00095 -0.00044 0.00051 1.16156 D31 -1.34568 0.00004 0.00069 0.00031 0.00100 -1.34469 D32 -2.64977 0.00002 0.00102 -0.00008 0.00094 -2.64883 D33 -3.01646 0.00003 0.00051 -0.00003 0.00049 -3.01597 D34 0.75999 0.00003 0.00026 0.00071 0.00097 0.76097 D35 -0.54409 0.00001 0.00058 0.00033 0.00091 -0.54318 D36 -0.91623 -0.00001 0.00069 -0.00036 0.00033 -0.91590 D37 2.86023 -0.00000 0.00044 0.00038 0.00081 2.86104 D38 1.55614 -0.00003 0.00076 -0.00001 0.00075 1.55690 D39 -0.03809 -0.00000 -0.00021 0.00031 0.00009 -0.03800 D40 -2.58726 -0.00002 -0.00064 0.00051 -0.00013 -2.58738 D41 2.45550 0.00001 -0.00001 -0.00033 -0.00035 2.45515 D42 -0.09367 -0.00001 -0.00044 -0.00013 -0.00057 -0.09423 D43 0.07590 -0.00002 -0.00062 0.00019 -0.00043 0.07546 D44 2.66444 -0.00000 0.00008 -0.00002 0.00006 2.66450 D45 -2.38582 -0.00004 -0.00078 -0.00014 -0.00092 -2.38674 D46 0.20272 -0.00002 -0.00008 -0.00035 -0.00043 0.20229 D47 -2.92406 -0.00000 0.00096 0.00033 0.00129 -2.92277 D48 0.23463 0.00000 0.00085 0.00063 0.00148 0.23611 D49 -0.30200 0.00001 0.00127 0.00014 0.00141 -0.30059 D50 2.85669 0.00001 0.00116 0.00044 0.00160 2.85829 D51 2.24395 0.00004 0.00150 0.00035 0.00185 2.24581 D52 -0.88054 0.00004 0.00139 0.00066 0.00204 -0.87849 D53 0.10872 -0.00002 -0.00136 -0.00104 -0.00240 0.10632 D54 3.11674 -0.00001 -0.00065 -0.00065 -0.00130 3.11544 D55 -2.46712 -0.00002 -0.00159 -0.00079 -0.00238 -2.46950 D56 0.54089 -0.00001 -0.00088 -0.00040 -0.00128 0.53961 D57 1.27649 -0.00002 -0.00191 -0.00083 -0.00275 1.27375 D58 -1.99867 -0.00001 -0.00120 -0.00045 -0.00165 -2.00032 D59 -0.20877 0.00001 -0.00098 0.00027 -0.00071 -0.20948 D60 -2.55471 -0.00002 -0.00010 -0.00041 -0.00051 -2.55522 D61 2.28568 0.00003 -0.00054 0.00042 -0.00012 2.28556 D62 -0.06026 0.00000 0.00035 -0.00027 0.00008 -0.06018 D63 3.13691 -0.00001 0.00043 -0.00066 -0.00024 3.13667 D64 -0.19788 0.00000 -0.00007 -0.00017 -0.00024 -0.19812 D65 -0.02200 -0.00001 0.00054 -0.00097 -0.00043 -0.02243 D66 2.92639 -0.00000 0.00004 -0.00048 -0.00043 2.92596 D67 -2.82426 0.00002 -0.00162 0.00084 -0.00078 -2.82504 D68 0.51583 -0.00000 -0.00195 0.00021 -0.00174 0.51409 D69 0.50659 -0.00000 -0.00111 0.00033 -0.00078 0.50581 D70 -2.43650 -0.00002 -0.00144 -0.00030 -0.00174 -2.43824 D71 -0.27107 -0.00002 0.00143 -0.00063 0.00080 -0.27026 D72 2.65844 -0.00000 0.00183 0.00001 0.00183 2.66027 D73 2.73971 0.00002 0.00041 0.00103 0.00144 2.74114 D74 -0.26366 0.00002 -0.00035 0.00065 0.00029 -0.26337 D75 -0.09371 0.00001 0.00165 0.00001 0.00166 -0.09205 D76 3.03376 0.00002 0.00183 -0.00016 0.00167 3.03543 D77 1.23404 -0.00001 0.00210 -0.00045 0.00165 1.23569 D78 -1.92168 -0.00001 0.00228 -0.00061 0.00167 -1.92002 D79 -2.70632 0.00001 0.00098 0.00030 0.00128 -2.70504 D80 0.42115 0.00001 0.00115 0.00014 0.00129 0.42244 D81 0.01037 -0.00003 -0.00052 -0.00020 -0.00072 0.00965 D82 3.14079 -0.00002 -0.00058 0.00019 -0.00039 3.14040 D83 -3.12011 -0.00001 0.00014 -0.00028 -0.00014 -3.12024 D84 0.01031 0.00001 0.00008 0.00012 0.00020 0.01051 D85 -2.95712 0.00001 0.00063 0.00021 0.00084 -2.95628 D86 0.18511 0.00001 0.00057 0.00032 0.00089 0.18599 D87 0.19611 -0.00000 0.00069 -0.00020 0.00050 0.19661 D88 -2.94485 -0.00000 0.00063 -0.00009 0.00054 -2.94431 D89 -3.13211 0.00000 -0.00002 0.00010 0.00009 -3.13203 D90 0.02247 0.00000 0.00006 0.00006 0.00011 0.02258 D91 0.00885 0.00000 0.00005 0.00000 0.00005 0.00889 D92 -3.11975 0.00000 0.00012 -0.00005 0.00007 -3.11968 D93 3.13396 -0.00000 0.00000 -0.00007 -0.00007 3.13389 D94 -0.00696 -0.00000 0.00002 -0.00010 -0.00008 -0.00704 D95 -0.00702 -0.00000 -0.00006 0.00003 -0.00003 -0.00704 D96 3.13525 -0.00000 -0.00004 0.00001 -0.00004 3.13521 D97 -0.00464 -0.00000 -0.00002 -0.00000 -0.00002 -0.00466 D98 -3.13996 -0.00000 0.00003 -0.00005 -0.00001 -3.13997 D99 3.12415 -0.00000 -0.00009 0.00005 -0.00004 3.12411 D100 -0.01116 -0.00000 -0.00004 0.00000 -0.00004 -0.01120 D101 -0.00150 -0.00000 0.00000 -0.00002 -0.00002 -0.00152 D102 -3.13945 -0.00000 0.00007 -0.00010 -0.00003 -3.13948 D103 3.13385 -0.00000 -0.00005 0.00002 -0.00003 3.13382 D104 -0.00410 -0.00000 0.00002 -0.00006 -0.00004 -0.00414 D105 0.00330 0.00000 -0.00001 0.00005 0.00004 0.00334 D106 -3.13987 -0.00000 0.00002 -0.00002 0.00000 -3.13987 D107 3.14124 0.00000 -0.00008 0.00013 0.00005 3.14130 D108 -0.00192 0.00000 -0.00004 0.00005 0.00001 -0.00191 D109 0.00102 -0.00000 0.00004 -0.00006 -0.00001 0.00100 D110 -3.14126 -0.00000 0.00003 -0.00003 -0.00001 -3.14127 D111 -3.13899 0.00000 0.00001 0.00002 0.00002 -3.13897 D112 0.00192 0.00000 -0.00001 0.00004 0.00003 0.00195 Item Value Threshold Converged? Maximum Force 0.000164 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.008071 0.000006 NO RMS Displacement 0.001968 0.000004 NO Predicted change in Energy=-1.037200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663391 5.272391 7.275232 2 9 0 -1.119852 8.030035 3.892769 3 9 0 3.883290 9.710623 3.938198 4 8 0 3.115568 5.648481 4.846436 5 1 0 3.312760 5.419590 3.916489 6 7 0 5.291070 7.420459 0.938391 7 7 0 4.423730 6.009128 2.465527 8 7 0 4.985832 7.078932 3.077432 9 7 0 2.046244 7.514212 8.464871 10 7 0 -0.467769 9.382499 15.409086 11 6 0 4.630305 6.264888 1.185624 12 6 0 5.491670 7.906538 2.150288 13 6 0 4.946508 7.193118 4.524951 14 6 0 3.540640 6.943961 5.039418 15 6 0 2.429324 8.036968 4.926700 16 6 0 1.066471 7.564188 4.578391 17 6 0 0.114360 8.443242 4.215594 18 6 0 0.353470 9.863817 4.405834 19 6 0 1.640322 10.253054 4.349759 20 6 0 2.664318 9.405825 4.434637 21 6 0 3.077011 7.567338 6.290475 22 6 0 2.298331 6.893859 7.349340 23 6 0 1.016544 5.487316 8.849219 24 6 0 1.319656 6.730082 9.331930 25 6 0 0.936803 7.282190 10.645918 26 6 0 0.394473 6.471032 11.649838 27 6 0 0.029520 7.006572 12.874479 28 6 0 0.209034 8.373091 13.115776 29 6 0 0.756741 9.192183 12.123086 30 6 0 1.116410 8.646477 10.900691 31 6 0 -0.165290 8.932125 14.384336 32 1 0 4.291742 5.592415 0.411088 33 1 0 5.982104 8.835513 2.399380 34 1 0 0.843845 6.506850 4.635389 35 1 0 -0.465467 10.485771 4.761336 36 1 0 3.708921 8.346872 6.703807 37 1 0 0.447910 4.699286 9.320644 38 1 0 0.264172 5.407061 11.484386 39 1 0 -0.388430 6.371861 13.647602 40 1 0 0.896468 10.250459 12.312707 41 1 0 1.541614 9.273835 10.126405 42 1 0 5.312616 8.180034 4.795677 43 1 0 5.598616 6.431830 4.961864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.176108 0.000000 3 F 5.980105 5.278055 0.000000 4 O 2.854700 4.951774 4.232647 0.000000 5 H 3.744762 5.144224 4.328850 0.977792 0.000000 6 N 7.611163 7.085185 4.028094 4.810980 4.097104 7 N 5.594240 6.070617 4.020187 2.740453 1.920183 8 N 5.650109 6.232877 2.980322 2.945073 2.501321 9 N 2.566627 5.585190 5.356279 4.209213 5.165199 10 N 9.359188 11.613781 12.272760 11.762345 12.730940 11 C 6.846237 6.596112 4.473007 4.009480 3.147710 12 C 6.918056 6.838399 3.006365 4.244278 3.748603 13 C 4.693836 6.156364 2.795094 2.416940 2.486918 14 C 3.364086 4.920828 2.997419 1.377025 1.906989 15 C 3.707444 3.696716 2.427401 2.486412 2.941370 16 C 3.589095 2.338183 3.598819 2.817903 3.175410 17 C 4.670672 1.340983 3.985979 4.149205 4.411542 18 C 5.570506 2.407627 3.563956 5.058891 5.361718 19 C 5.776325 3.573403 2.344039 4.860569 5.132947 20 C 5.114305 4.062802 1.351016 3.806684 4.071735 21 C 2.869643 4.855588 3.282828 2.401822 3.210017 22 C 1.742929 4.992269 4.699164 2.912623 3.871305 23 C 1.715237 5.966238 7.083268 4.522626 5.441416 24 C 2.544213 6.101274 6.674443 4.951243 5.917503 25 C 3.991083 7.098881 7.718327 6.407028 7.375612 26 C 4.709996 8.055792 9.062901 7.373413 8.332263 27 C 6.085103 9.112609 10.100523 8.707329 9.671802 28 C 6.770631 9.324563 9.975825 9.178966 10.148062 29 C 6.299878 8.521167 8.777042 8.430393 9.386901 30 C 4.982730 7.381858 7.567320 7.045468 8.000989 31 C 8.202261 10.573454 11.230266 10.607445 11.576293 32 H 7.357113 6.881093 5.437552 4.588991 3.643640 33 H 7.424355 7.301834 2.745688 4.935816 4.592989 34 H 3.027262 2.593778 4.470846 2.437635 2.791862 35 H 6.166931 2.685752 4.493339 6.019172 6.376124 36 H 3.736730 5.596371 3.088497 3.329145 4.061411 37 H 2.447356 6.558475 8.117023 5.294895 6.158822 38 H 4.437671 8.150347 9.410824 7.228494 8.158867 39 H 6.784239 9.921758 11.120587 9.500621 10.454673 40 H 7.123586 8.938186 8.907577 9.046978 9.983598 41 H 4.914831 6.891200 6.630847 6.595346 7.520320 42 H 5.283884 6.497260 2.262951 3.352366 3.520291 43 H 4.709774 6.988207 3.839365 2.606240 2.709719 6 7 8 9 10 6 N 0.000000 7 N 2.253060 0.000000 8 N 2.187534 1.354573 0.000000 9 N 8.196681 6.626450 6.152654 0.000000 10 N 15.697606 14.242265 13.679104 7.617932 0.000000 11 C 1.353913 1.321453 2.089977 7.824680 15.427791 12 C 1.321063 2.200008 1.341789 7.204084 14.611266 13 C 3.610238 2.432356 1.452548 4.902816 12.352012 14 C 4.484360 2.877269 2.440531 3.780493 11.381732 15 C 4.947351 3.761272 3.297478 3.597037 10.958285 16 C 5.578305 4.260703 4.224895 4.008388 11.088918 17 C 6.211640 5.249602 5.185364 4.759372 11.247903 18 C 6.509459 5.932153 5.565880 4.986171 11.044349 19 C 5.743604 5.413742 4.783963 4.959856 11.292060 20 C 4.802628 4.302380 3.556102 4.494775 11.412671 21 C 5.793827 4.344179 3.769056 2.406928 9.950344 22 C 7.094650 5.399231 5.050358 1.301074 8.877170 23 C 9.197272 7.254841 7.183454 2.305713 7.772226 24 C 9.311296 7.569844 7.258188 1.376437 6.867462 25 C 10.640246 8.983214 8.585915 2.457979 5.391836 26 C 11.815801 10.039912 9.743524 3.736387 4.832396 27 C 13.050878 11.342410 10.979636 4.875400 3.509496 28 C 13.229637 11.695289 11.192006 5.073848 2.595426 29 C 12.198218 10.809583 10.206610 4.226221 3.511900 30 C 10.870985 9.436417 8.867526 2.842505 4.834974 31 C 14.589395 13.101948 12.562423 6.476221 1.159501 32 H 2.149058 2.100426 3.130636 8.578984 16.185105 33 H 2.148114 3.228212 2.130232 7.350307 14.531087 34 H 5.854937 4.215639 4.462126 4.138293 11.227744 35 H 7.559679 7.015363 6.645205 5.371687 10.704756 36 H 6.049913 4.892751 4.048304 2.561087 9.710775 37 H 10.056001 8.032152 8.076705 3.348257 7.735637 38 H 11.855019 9.950087 9.786016 4.090640 5.634103 39 H 13.959954 12.178968 11.879021 5.838948 3.488992 40 H 12.517847 11.287046 10.586396 4.859514 3.493145 41 H 10.095198 8.812148 8.146672 2.472169 5.652977 42 H 3.931421 3.306440 2.066780 4.957368 12.145091 43 H 4.154553 2.791188 2.084546 5.105091 12.435913 11 12 13 14 15 11 C 0.000000 12 C 2.089866 0.000000 13 C 3.480330 2.538738 0.000000 14 C 4.062049 3.616648 1.517637 0.000000 15 C 4.688309 4.135630 2.685089 1.562816 0.000000 16 C 5.089200 5.059176 3.898107 2.592053 1.483984 17 C 5.858303 5.785239 5.000817 3.829611 2.455563 18 C 6.450843 5.943023 5.314398 4.368643 2.813868 19 C 5.904000 5.017638 4.508300 3.877749 2.422069 20 C 4.928151 3.931924 3.180035 2.682252 1.473471 21 C 5.492595 4.804870 2.598487 1.472648 1.581117 22 C 6.620053 6.184906 3.883242 2.623276 2.681984 23 C 8.508500 8.411602 6.087173 4.796608 4.887006 24 C 8.805629 8.388428 6.039495 4.837785 4.727088 25 C 10.206567 9.659831 7.317917 6.190896 5.958755 26 C 11.290905 10.875823 8.485661 7.336189 7.196760 27 C 12.583587 12.068691 9.691553 8.586039 8.365881 28 C 12.896538 12.180552 9.881209 8.852659 8.491386 29 C 11.966688 11.114366 8.904048 7.936179 7.477969 30 C 10.601979 9.811216 7.578388 6.567341 6.146853 31 C 14.293981 13.517580 11.241091 10.247644 9.847853 32 H 1.080162 3.133657 4.462604 4.879782 5.462160 33 H 3.147805 1.079614 2.878883 4.063068 4.432523 34 H 5.128031 5.453176 4.161130 2.761704 2.222581 35 H 7.521201 6.996962 6.339315 5.354497 3.795233 36 H 5.969418 4.909849 2.758656 2.183270 2.211677 37 H 9.280199 9.334880 7.032444 5.738679 5.862838 38 H 11.218890 10.986332 8.576014 7.391543 7.389691 39 H 13.435031 13.004578 10.599944 9.479753 9.314851 40 H 12.395091 11.396692 9.295123 8.415777 7.861443 41 H 9.926295 9.005047 6.877425 5.941536 5.418006 42 H 4.143165 2.665510 1.086890 2.174210 2.889811 43 H 3.901985 3.176659 1.093479 2.122159 3.552762 16 17 18 19 20 16 C 0.000000 17 C 1.345687 0.000000 18 C 2.413802 1.453065 0.000000 19 C 2.758909 2.371071 1.345600 0.000000 20 C 2.442419 2.734379 2.355973 1.331754 0.000000 21 C 2.640741 3.721510 4.030306 3.611582 2.644709 22 C 3.105637 4.121975 4.611655 4.551335 3.865154 23 C 4.749301 5.569731 6.271929 6.583805 6.128491 24 C 4.832801 5.528521 5.917789 6.110334 5.740313 25 C 6.075460 6.585857 6.778179 6.997327 6.787794 26 C 7.186928 7.696496 7.999266 8.315466 8.113219 27 C 8.379218 8.777671 8.943531 9.263109 9.161305 28 C 8.618380 8.900962 8.837772 9.078871 9.080591 29 C 7.724553 7.968813 7.756912 7.894984 7.924439 30 C 6.414462 6.762834 6.651853 6.765373 6.691972 31 C 9.977227 10.184327 10.035321 10.280945 10.355076 32 H 5.626426 6.328665 7.050735 6.653173 5.777503 33 H 5.525197 6.154911 6.063398 4.966334 3.933856 34 H 1.082023 2.111395 3.400351 3.840573 3.429064 35 H 3.303930 2.192249 1.088055 2.158216 3.326946 36 H 3.480306 4.372797 4.340606 3.667993 2.713247 37 H 5.574877 6.339558 7.129983 7.548237 7.137019 38 H 7.279399 7.878843 8.365198 8.733861 8.452797 39 H 9.262234 9.669860 9.907293 10.277615 10.168724 40 H 8.189298 8.333124 7.934921 7.997616 8.118047 41 H 5.824870 6.137150 5.872367 5.859884 5.802940 42 H 4.296071 5.237140 5.251689 4.240519 2.940476 43 H 4.687176 5.888952 6.292795 5.535749 4.211023 21 22 23 24 25 21 C 0.000000 22 C 1.476859 0.000000 23 C 3.888340 2.423010 0.000000 24 C 3.611058 2.217045 1.367243 0.000000 25 C 4.861243 3.587755 2.540878 1.475793 0.000000 26 C 6.092673 4.722048 3.032843 2.509137 1.399984 27 C 7.276728 5.973891 4.414190 3.780285 2.421903 28 C 7.447098 6.309126 5.213759 4.272055 2.796411 29 C 6.484067 5.517920 4.950933 3.764222 2.421264 30 C 5.124704 4.132880 3.768131 2.484933 1.399445 31 C 8.825291 7.727557 6.625781 5.707966 4.232336 32 H 6.320053 7.335310 9.052072 9.471483 10.902417 33 H 5.018809 6.468562 8.801569 8.615770 9.791489 34 H 2.975059 3.103359 4.338851 4.725856 6.061043 35 H 4.837837 5.219020 6.625081 6.179174 6.845261 36 H 1.085277 2.125493 4.475349 3.902515 4.935426 37 H 4.931514 3.482277 1.080083 2.210023 2.943937 38 H 6.289322 4.842208 2.741644 2.738156 2.161382 39 H 8.219840 6.867261 5.077486 4.655203 3.405151 40 H 6.944148 6.153616 5.890475 4.632189 3.404472 41 H 4.470340 3.734835 4.030462 2.674161 2.145306 42 H 2.758214 4.154678 6.491392 6.214795 7.360651 43 H 3.068074 4.099438 6.082682 6.123392 7.400276 26 27 28 29 30 26 C 0.000000 27 C 1.385547 0.000000 28 C 2.408567 1.399223 0.000000 29 C 2.785654 2.422878 1.398688 0.000000 30 C 2.411426 2.786837 2.409289 1.386148 0.000000 31 C 3.721263 2.454664 1.435926 2.455815 3.722920 32 H 11.927705 13.247735 13.631205 12.752468 11.377249 33 H 11.062701 12.186303 12.181269 11.044550 9.797091 34 H 7.028919 8.294302 8.706480 7.955137 6.626183 35 H 8.019295 8.841546 8.643786 7.573805 6.601289 36 H 6.242400 7.308324 7.305015 6.228844 4.942137 37 H 2.926958 4.257742 5.287432 5.304261 4.303924 38 H 1.084613 2.132101 3.385529 3.870105 3.400122 39 H 2.147984 1.084094 2.155162 3.404377 3.870910 40 H 3.869815 3.404408 2.154529 1.084172 2.148237 41 H 3.390057 3.870248 3.394621 2.146958 1.083464 42 H 8.607458 9.723948 9.762575 8.687426 7.422730 43 H 8.474292 9.693020 9.965058 9.074491 7.763021 31 32 33 34 35 31 C 0.000000 32 H 15.042289 0.000000 33 H 13.469928 4.162729 0.000000 34 H 10.096647 5.528915 6.068287 0.000000 35 H 9.752234 8.093245 7.062107 4.190700 0.000000 36 H 8.622214 6.893839 4.892261 3.984055 5.076771 37 H 6.628267 9.744378 9.779549 5.037427 7.423272 38 H 4.584782 11.784464 11.268822 6.960913 8.457250 39 H 2.673485 14.061182 13.159627 9.097071 9.792646 40 H 2.675254 13.223985 11.231198 8.541580 7.676812 41 H 4.600029 10.747252 8.922835 6.188242 5.855009 42 H 11.068672 5.192549 2.572956 4.774427 6.221242 43 H 11.325064 4.808544 3.534272 4.766557 7.297106 36 37 38 39 40 36 H 0.000000 37 H 5.548596 0.000000 38 H 6.585038 2.283962 0.000000 39 H 8.300919 4.713761 2.456875 0.000000 40 H 6.556927 6.322118 4.954232 4.298422 0.000000 41 H 4.155798 4.771995 4.292774 4.954327 2.479904 42 H 2.498126 7.500420 8.826947 10.683071 8.960735 43 H 3.205105 6.966380 8.488212 10.549425 9.525073 41 42 43 41 H 0.000000 42 H 6.620689 0.000000 43 H 7.156028 1.779222 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3235495 0.0641548 0.0618178 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.8665977712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.8325173239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-129276.chk" B after Tr= 0.000537 0.000432 -0.000217 Rot= 1.000000 -0.000013 0.000024 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2527 1774. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2361 1842. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300131 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007057 0.000006755 0.000013788 2 9 0.000104420 0.000041300 0.000014382 3 9 0.000112667 0.000014708 -0.000012445 4 8 -0.000019128 -0.000076586 -0.000035479 5 1 0.000008246 0.000005860 0.000019807 6 7 0.000007462 0.000034276 0.000092679 7 7 -0.000034412 -0.000078814 -0.000065765 8 7 0.000015019 0.000128346 0.000069553 9 7 0.000029997 0.000012535 -0.000070816 10 7 -0.000002054 0.000015915 0.000012169 11 6 -0.000019301 -0.000062105 -0.000006165 12 6 0.000029202 0.000051222 -0.000115248 13 6 0.000057552 -0.000049562 -0.000034543 14 6 -0.000002893 0.000143002 0.000056020 15 6 -0.000028823 -0.000041387 0.000033826 16 6 0.000116148 -0.000000725 0.000027708 17 6 -0.000195373 -0.000032383 -0.000069196 18 6 0.000010046 0.000000749 0.000050088 19 6 0.000044152 -0.000036254 -0.000079416 20 6 -0.000164542 0.000017396 0.000057297 21 6 0.000027354 -0.000006080 -0.000067303 22 6 -0.000001836 0.000082525 0.000014686 23 6 -0.000036847 -0.000067473 0.000024002 24 6 -0.000031865 -0.000044041 0.000027164 25 6 -0.000007066 -0.000056156 -0.000014103 26 6 -0.000021390 -0.000034142 0.000045832 27 6 -0.000008334 -0.000075069 -0.000017657 28 6 -0.000006138 0.000049194 0.000045375 29 6 0.000031471 0.000015043 -0.000071352 30 6 0.000002988 0.000113418 0.000038250 31 6 0.000009915 -0.000051759 -0.000061459 32 1 0.000003841 0.000013167 0.000028559 33 1 -0.000015322 -0.000025062 0.000005673 34 1 -0.000004159 0.000018068 0.000028803 35 1 -0.000004223 -0.000019145 0.000006510 36 1 -0.000002493 -0.000029117 -0.000013435 37 1 0.000012144 0.000033104 0.000007159 38 1 0.000005165 0.000028197 0.000010531 39 1 0.000009753 0.000000927 -0.000020940 40 1 0.000000167 -0.000010845 -0.000009704 41 1 -0.000013164 -0.000009776 0.000030256 42 1 0.000027151 -0.000035874 -0.000000844 43 1 -0.000052555 0.000016649 0.000005752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195373 RMS 0.000049903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113209 RMS 0.000025839 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= -1.00D-06 DEPred=-1.04D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-03 DXNew= 3.0030D-01 2.9115D-02 Trust test= 9.66D-01 RLast= 9.71D-03 DXMaxT set to 1.79D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00367 0.01004 0.01084 0.01089 0.01157 Eigenvalues --- 0.01453 0.01583 0.01612 0.01626 0.01651 Eigenvalues --- 0.01778 0.01789 0.01870 0.01881 0.02062 Eigenvalues --- 0.02097 0.02104 0.02113 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02213 0.02217 Eigenvalues --- 0.02250 0.02318 0.02382 0.02457 0.02493 Eigenvalues --- 0.02536 0.02555 0.02568 0.02684 0.02760 Eigenvalues --- 0.02924 0.04442 0.04821 0.05151 0.05614 Eigenvalues --- 0.06482 0.09152 0.09239 0.11008 0.12633 Eigenvalues --- 0.12900 0.15738 0.15895 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16115 Eigenvalues --- 0.16956 0.17270 0.17765 0.20395 0.20789 Eigenvalues --- 0.21977 0.22601 0.22926 0.23244 0.23399 Eigenvalues --- 0.23844 0.24036 0.24130 0.24515 0.24617 Eigenvalues --- 0.24938 0.24987 0.24999 0.25014 0.25266 Eigenvalues --- 0.26320 0.30084 0.30390 0.30538 0.31986 Eigenvalues --- 0.32119 0.33310 0.33853 0.34406 0.34919 Eigenvalues --- 0.34971 0.35068 0.35193 0.35312 0.35359 Eigenvalues --- 0.35386 0.35413 0.35436 0.35592 0.35731 Eigenvalues --- 0.35903 0.35962 0.36226 0.36492 0.40298 Eigenvalues --- 0.41935 0.42521 0.44851 0.45788 0.46075 Eigenvalues --- 0.46775 0.47934 0.47991 0.48814 0.49358 Eigenvalues --- 0.50044 0.51175 0.52410 0.53002 0.54175 Eigenvalues --- 0.54483 0.56365 0.57798 0.58593 0.60621 Eigenvalues --- 0.63080 0.64354 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.19372146D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81019 -0.56467 -0.24256 -0.06439 0.03951 RFO-DIIS coefs: -0.01337 0.03530 Iteration 1 RMS(Cart)= 0.00263680 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29366 0.00003 -0.00012 0.00014 0.00002 3.29368 R2 3.24133 -0.00000 0.00006 -0.00004 0.00002 3.24134 R3 2.53409 -0.00011 -0.00002 -0.00013 -0.00015 2.53394 R4 2.55305 0.00011 0.00023 0.00006 0.00030 2.55335 R5 1.84776 -0.00002 0.00041 -0.00027 0.00014 1.84790 R6 2.60220 0.00007 -0.00029 0.00025 -0.00004 2.60216 R7 2.55852 0.00004 -0.00015 0.00014 -0.00000 2.55852 R8 2.49645 -0.00006 -0.00008 -0.00008 -0.00015 2.49629 R9 2.55977 0.00010 0.00011 0.00003 0.00014 2.55991 R10 2.49718 -0.00004 0.00003 -0.00007 -0.00004 2.49714 R11 2.53561 0.00004 0.00008 0.00003 0.00011 2.53573 R12 2.74492 -0.00001 0.00004 -0.00009 -0.00005 2.74487 R13 2.45867 -0.00004 -0.00007 -0.00000 -0.00007 2.45860 R14 2.60109 0.00008 -0.00004 0.00015 0.00011 2.60120 R15 2.19114 0.00002 -0.00003 0.00003 -0.00000 2.19114 R16 2.04121 -0.00003 0.00007 -0.00013 -0.00006 2.04115 R17 2.04018 -0.00003 0.00007 -0.00012 -0.00005 2.04012 R18 2.86792 0.00002 0.00012 -0.00001 0.00010 2.86802 R19 2.05393 -0.00002 0.00002 -0.00009 -0.00006 2.05386 R20 2.06638 -0.00004 0.00011 -0.00017 -0.00006 2.06631 R21 2.95329 -0.00001 0.00068 -0.00021 0.00047 2.95377 R22 2.78290 -0.00003 -0.00027 -0.00003 -0.00030 2.78260 R23 2.80432 -0.00006 -0.00040 -0.00003 -0.00043 2.80390 R24 2.78446 -0.00001 -0.00044 0.00010 -0.00034 2.78411 R25 2.98788 -0.00005 0.00059 -0.00027 0.00032 2.98820 R26 2.54298 0.00005 0.00013 0.00003 0.00016 2.54314 R27 2.04473 -0.00002 0.00004 -0.00007 -0.00004 2.04469 R28 2.74589 -0.00001 -0.00052 0.00012 -0.00040 2.74549 R29 2.54281 0.00002 0.00042 -0.00006 0.00036 2.54317 R30 2.05613 -0.00001 0.00013 -0.00008 0.00005 2.05618 R31 2.51665 -0.00004 0.00035 -0.00012 0.00022 2.51687 R32 2.79086 0.00001 -0.00003 0.00004 0.00001 2.79086 R33 2.05088 -0.00003 0.00007 -0.00011 -0.00004 2.05083 R34 2.58372 -0.00001 0.00000 -0.00000 0.00000 2.58372 R35 2.04106 -0.00003 0.00009 -0.00013 -0.00004 2.04102 R36 2.78884 -0.00002 -0.00004 -0.00000 -0.00005 2.78880 R37 2.64559 0.00002 -0.00005 0.00007 0.00002 2.64561 R38 2.64457 0.00007 -0.00001 0.00014 0.00013 2.64470 R39 2.61830 -0.00006 -0.00003 -0.00009 -0.00012 2.61818 R40 2.04962 -0.00003 0.00010 -0.00014 -0.00004 2.04958 R41 2.64415 0.00005 0.00001 0.00008 0.00009 2.64424 R42 2.04864 -0.00002 0.00008 -0.00010 -0.00002 2.04862 R43 2.64314 0.00003 -0.00002 0.00007 0.00006 2.64319 R44 2.71351 -0.00006 0.00003 -0.00014 -0.00012 2.71339 R45 2.61944 -0.00008 -0.00002 -0.00013 -0.00014 2.61930 R46 2.04879 -0.00001 0.00008 -0.00008 -0.00000 2.04879 R47 2.04745 -0.00003 0.00005 -0.00011 -0.00006 2.04739 A1 1.55259 0.00004 0.00002 0.00009 0.00011 1.55270 A2 1.86634 -0.00001 -0.00036 0.00019 -0.00017 1.86617 A3 1.79326 0.00005 0.00024 -0.00012 0.00012 1.79338 A4 1.79241 -0.00001 0.00020 -0.00027 -0.00006 1.79235 A5 1.90861 -0.00001 -0.00017 0.00020 0.00002 1.90863 A6 2.09557 -0.00005 0.00022 -0.00044 -0.00022 2.09535 A7 2.27878 0.00006 -0.00004 0.00024 0.00020 2.27898 A8 1.95061 -0.00000 0.00003 -0.00004 -0.00001 1.95061 A9 2.00242 -0.00001 -0.00023 0.00024 0.00001 2.00243 A10 2.15723 0.00002 0.00008 -0.00003 0.00005 2.15728 A11 2.12353 -0.00001 0.00015 -0.00021 -0.00006 2.12347 A12 1.92803 -0.00002 -0.00004 -0.00005 -0.00008 1.92795 A13 2.21085 0.00002 -0.00007 0.00013 0.00006 2.21091 A14 2.14428 -0.00000 0.00011 -0.00008 0.00002 2.14430 A15 1.92836 -0.00005 0.00014 -0.00038 -0.00023 1.92812 A16 1.88650 -0.00000 -0.00019 0.00025 0.00006 1.88655 A17 1.90425 0.00004 0.00013 0.00008 0.00020 1.90445 A18 1.95699 0.00004 -0.00008 0.00041 0.00032 1.95732 A19 1.87831 -0.00003 0.00002 -0.00034 -0.00032 1.87800 A20 1.90897 -0.00001 -0.00001 -0.00002 -0.00003 1.90894 A21 1.97458 -0.00004 0.00006 -0.00031 -0.00025 1.97433 A22 2.01346 -0.00002 0.00005 -0.00017 -0.00011 2.01335 A23 2.00436 -0.00001 0.00005 0.00009 0.00014 2.00450 A24 2.11701 0.00005 -0.00041 0.00033 -0.00007 2.11694 A25 2.10613 0.00004 0.00014 0.00028 0.00041 2.10654 A26 2.03439 -0.00001 -0.00042 -0.00006 -0.00048 2.03391 A27 2.16567 0.00001 -0.00003 0.00002 -0.00001 2.16566 A28 1.94341 0.00000 0.00045 -0.00007 0.00038 1.94379 A29 2.07604 -0.00002 -0.00019 0.00008 -0.00011 2.07593 A30 2.09284 0.00002 0.00009 0.00006 0.00014 2.09298 A31 2.10011 0.00003 -0.00024 0.00025 0.00001 2.10012 A32 2.08049 -0.00001 0.00026 -0.00018 0.00008 2.08057 A33 2.10245 -0.00001 -0.00002 -0.00007 -0.00009 2.10236 A34 2.11158 0.00003 -0.00008 0.00011 0.00003 2.11161 A35 2.07627 0.00001 -0.00011 0.00007 -0.00004 2.07623 A36 2.07934 -0.00005 0.00017 -0.00020 -0.00003 2.07931 A37 2.02052 0.00001 0.00100 -0.00026 0.00073 2.02125 A38 2.06890 -0.00002 -0.00040 0.00002 -0.00037 2.06853 A39 2.17495 0.00001 -0.00040 0.00017 -0.00022 2.17473 A40 2.15156 -0.00000 -0.00132 0.00038 -0.00095 2.15061 A41 2.06712 -0.00003 -0.00037 -0.00004 -0.00041 2.06671 A42 2.12564 0.00002 -0.00044 0.00013 -0.00032 2.12533 A43 2.08250 0.00001 0.00094 -0.00012 0.00082 2.08332 A44 2.19204 -0.00002 0.00002 -0.00007 -0.00005 2.19199 A45 2.03117 0.00000 0.00002 -0.00007 -0.00005 2.03113 A46 2.13872 -0.00003 -0.00036 -0.00003 -0.00038 2.13833 A47 1.93229 0.00002 -0.00026 0.00016 -0.00009 1.93219 A48 1.94066 0.00001 0.00021 0.00004 0.00025 1.94091 A49 1.99264 -0.00002 0.00001 -0.00006 -0.00006 1.99258 A50 2.19670 -0.00003 -0.00008 -0.00008 -0.00015 2.19655 A51 2.09376 0.00005 0.00007 0.00014 0.00021 2.09397 A52 1.93293 -0.00004 -0.00006 -0.00008 -0.00014 1.93279 A53 2.10325 0.00004 0.00010 0.00012 0.00022 2.10347 A54 2.24695 -0.00001 -0.00005 -0.00004 -0.00008 2.24686 A55 1.99593 0.00002 -0.00000 0.00010 0.00009 1.99603 A56 2.07680 0.00001 0.00002 0.00002 0.00004 2.07683 A57 2.21041 -0.00003 -0.00002 -0.00011 -0.00013 2.21028 A58 2.12023 -0.00002 0.00001 -0.00009 -0.00008 2.12015 A59 2.08692 0.00001 -0.00002 0.00003 0.00001 2.08693 A60 2.07604 0.00002 0.00001 0.00006 0.00007 2.07610 A61 2.10819 -0.00001 0.00000 -0.00003 -0.00003 2.10817 A62 2.10079 0.00001 -0.00005 0.00007 0.00002 2.10081 A63 2.07413 -0.00000 0.00005 -0.00005 0.00001 2.07414 A64 2.08992 -0.00001 0.00005 -0.00008 -0.00003 2.08989 A65 2.10085 -0.00001 0.00003 -0.00006 -0.00003 2.10083 A66 2.09240 0.00002 -0.00009 0.00014 0.00005 2.09245 A67 2.09413 0.00002 -0.00011 0.00015 0.00004 2.09417 A68 2.09339 -0.00002 0.00004 -0.00010 -0.00005 2.09333 A69 2.09566 -0.00000 0.00006 -0.00005 0.00001 2.09567 A70 2.09087 -0.00001 0.00010 -0.00010 -0.00000 2.09087 A71 2.09204 0.00001 -0.00010 0.00012 0.00003 2.09207 A72 2.10027 -0.00000 0.00000 -0.00003 -0.00003 2.10024 A73 2.10719 -0.00001 -0.00005 -0.00000 -0.00006 2.10713 A74 2.07687 0.00002 0.00001 0.00008 0.00009 2.07696 A75 2.09912 -0.00001 0.00004 -0.00007 -0.00003 2.09909 A76 3.14062 0.00002 -0.00032 0.00187 0.00156 3.14218 A77 3.14173 0.00000 -0.00003 0.00005 0.00002 3.14175 D1 0.00935 -0.00000 0.00004 -0.00007 -0.00003 0.00932 D2 3.13754 -0.00000 -0.00013 -0.00031 -0.00044 3.13711 D3 -0.01030 0.00000 -0.00002 0.00008 0.00006 -0.01023 D4 3.12071 0.00000 -0.00012 0.00004 -0.00008 3.12062 D5 -0.84297 0.00001 -0.00082 0.00062 -0.00021 -0.84318 D6 1.70279 0.00002 -0.00140 0.00053 -0.00088 1.70191 D7 2.92680 -0.00001 -0.00121 0.00044 -0.00077 2.92603 D8 -0.00848 0.00000 -0.00011 0.00025 0.00015 -0.00834 D9 3.13382 -0.00000 0.00002 -0.00010 -0.00009 3.13373 D10 0.00796 -0.00000 0.00013 -0.00019 -0.00006 0.00790 D11 -3.12706 -0.00000 0.00035 -0.00031 0.00005 -3.12701 D12 -0.00007 0.00000 0.00005 0.00008 0.00013 0.00006 D13 3.12119 0.00001 0.00024 0.00011 0.00035 3.12154 D14 0.00542 -0.00000 0.00004 -0.00021 -0.00017 0.00525 D15 -3.13687 0.00000 -0.00008 0.00014 0.00006 -3.13682 D16 -0.00527 0.00000 -0.00012 0.00007 -0.00004 -0.00531 D17 3.13005 0.00000 -0.00033 0.00019 -0.00014 3.12991 D18 -3.12369 -0.00000 -0.00034 0.00005 -0.00029 -3.12399 D19 0.01163 -0.00000 -0.00056 0.00016 -0.00039 0.01123 D20 -0.84797 0.00001 -0.00011 0.00003 -0.00007 -0.84804 D21 -2.99520 -0.00001 0.00003 -0.00040 -0.00037 -2.99557 D22 1.21369 -0.00002 0.00008 -0.00056 -0.00048 1.21321 D23 2.26837 0.00001 0.00013 0.00007 0.00020 2.26857 D24 0.12114 -0.00001 0.00027 -0.00036 -0.00009 0.12104 D25 -1.95316 -0.00002 0.00032 -0.00052 -0.00020 -1.95336 D26 -0.00562 0.00000 -0.00005 0.00005 -0.00001 -0.00563 D27 -3.13468 0.00001 0.00011 0.00026 0.00037 -3.13430 D28 -0.00266 -0.00000 0.00004 0.00002 0.00006 -0.00260 D29 -3.13431 -0.00000 0.00004 -0.00003 0.00001 -3.13429 D30 1.16156 0.00001 0.00157 -0.00040 0.00116 1.16272 D31 -1.34469 0.00003 0.00199 -0.00010 0.00190 -1.34279 D32 -2.64883 0.00000 0.00194 -0.00031 0.00163 -2.64720 D33 -3.01597 0.00000 0.00136 -0.00007 0.00129 -3.01468 D34 0.76097 0.00002 0.00179 0.00024 0.00203 0.76299 D35 -0.54318 -0.00000 0.00174 0.00002 0.00177 -0.54141 D36 -0.91590 0.00000 0.00132 -0.00008 0.00124 -0.91466 D37 2.86104 0.00002 0.00175 0.00023 0.00198 2.86302 D38 1.55690 -0.00001 0.00169 0.00002 0.00172 1.55861 D39 -0.03800 0.00001 0.00019 -0.00001 0.00018 -0.03782 D40 -2.58738 0.00002 0.00004 0.00025 0.00030 -2.58708 D41 2.45515 -0.00001 -0.00025 -0.00036 -0.00061 2.45454 D42 -0.09423 -0.00001 -0.00040 -0.00010 -0.00050 -0.09473 D43 0.07546 -0.00001 -0.00044 0.00023 -0.00021 0.07525 D44 2.66450 -0.00001 0.00015 0.00003 0.00018 2.66468 D45 -2.38674 0.00001 -0.00082 0.00027 -0.00056 -2.38730 D46 0.20229 0.00001 -0.00023 0.00007 -0.00016 0.20213 D47 -2.92277 0.00001 0.00145 0.00043 0.00188 -2.92089 D48 0.23611 0.00001 0.00173 0.00041 0.00213 0.23825 D49 -0.30059 0.00001 0.00146 0.00023 0.00169 -0.29890 D50 2.85829 0.00001 0.00174 0.00021 0.00195 2.86024 D51 2.24581 0.00002 0.00205 0.00034 0.00239 2.24820 D52 -0.87849 0.00002 0.00233 0.00032 0.00264 -0.87585 D53 0.10632 -0.00002 -0.00241 -0.00049 -0.00290 0.10342 D54 3.11544 -0.00002 -0.00141 -0.00073 -0.00215 3.11329 D55 -2.46950 -0.00001 -0.00230 -0.00024 -0.00254 -2.47205 D56 0.53961 -0.00001 -0.00130 -0.00049 -0.00179 0.53782 D57 1.27375 -0.00001 -0.00279 -0.00036 -0.00315 1.27059 D58 -2.00032 -0.00001 -0.00179 -0.00061 -0.00240 -2.00272 D59 -0.20948 0.00000 -0.00078 -0.00001 -0.00079 -0.21027 D60 -2.55522 -0.00001 -0.00038 -0.00025 -0.00063 -2.55585 D61 2.28556 0.00001 -0.00002 0.00006 0.00004 2.28560 D62 -0.06018 -0.00000 0.00037 -0.00018 0.00019 -0.05999 D63 3.13667 -0.00000 -0.00011 -0.00016 -0.00027 3.13641 D64 -0.19812 -0.00000 -0.00021 -0.00030 -0.00051 -0.19863 D65 -0.02243 -0.00001 -0.00038 -0.00014 -0.00052 -0.02295 D66 2.92596 -0.00001 -0.00048 -0.00028 -0.00076 2.92520 D67 -2.82504 0.00001 -0.00095 0.00034 -0.00061 -2.82565 D68 0.51409 0.00000 -0.00195 0.00066 -0.00129 0.51280 D69 0.50581 0.00001 -0.00085 0.00047 -0.00038 0.50543 D70 -2.43824 -0.00000 -0.00185 0.00079 -0.00106 -2.43931 D71 -0.27026 -0.00003 0.00089 -0.00075 0.00013 -0.27013 D72 2.66027 -0.00002 0.00198 -0.00113 0.00085 2.66112 D73 2.74114 0.00002 0.00130 0.00048 0.00178 2.74292 D74 -0.26337 0.00002 0.00026 0.00074 0.00100 -0.26237 D75 -0.09205 0.00001 0.00210 0.00014 0.00224 -0.08980 D76 3.03543 0.00001 0.00192 -0.00010 0.00182 3.03725 D77 1.23569 0.00000 0.00216 0.00007 0.00223 1.23792 D78 -1.92002 -0.00000 0.00198 -0.00018 0.00180 -1.91821 D79 -2.70504 0.00001 0.00158 0.00036 0.00194 -2.70310 D80 0.42244 0.00001 0.00140 0.00011 0.00151 0.42395 D81 0.00965 -0.00000 -0.00001 -0.00008 -0.00008 0.00957 D82 3.14040 0.00000 -0.00001 -0.00002 -0.00003 3.14037 D83 -3.12024 0.00000 0.00011 -0.00003 0.00008 -3.12017 D84 0.01051 0.00000 0.00011 0.00002 0.00013 0.01064 D85 -2.95628 0.00000 0.00070 0.00018 0.00089 -2.95539 D86 0.18599 0.00000 0.00079 0.00012 0.00092 0.18691 D87 0.19661 0.00000 0.00070 0.00013 0.00083 0.19744 D88 -2.94431 0.00000 0.00079 0.00007 0.00086 -2.94345 D89 -3.13203 0.00000 0.00014 -0.00003 0.00011 -3.13191 D90 0.02258 0.00000 0.00020 -0.00003 0.00017 0.02275 D91 0.00889 0.00000 0.00005 0.00003 0.00008 0.00898 D92 -3.11968 0.00000 0.00011 0.00003 0.00014 -3.11954 D93 3.13389 -0.00000 -0.00014 0.00004 -0.00010 3.13379 D94 -0.00704 -0.00000 -0.00017 0.00005 -0.00011 -0.00715 D95 -0.00704 -0.00000 -0.00005 -0.00002 -0.00007 -0.00711 D96 3.13521 -0.00000 -0.00008 -0.00001 -0.00008 3.13513 D97 -0.00466 -0.00000 -0.00000 -0.00002 -0.00002 -0.00469 D98 -3.13997 -0.00000 -0.00000 -0.00001 -0.00001 -3.13998 D99 3.12411 -0.00000 -0.00006 -0.00002 -0.00008 3.12403 D100 -0.01120 -0.00000 -0.00006 -0.00000 -0.00007 -0.01126 D101 -0.00152 -0.00000 -0.00004 -0.00001 -0.00005 -0.00157 D102 -3.13948 -0.00000 -0.00005 -0.00002 -0.00007 -3.13955 D103 3.13382 -0.00000 -0.00004 -0.00002 -0.00007 3.13375 D104 -0.00414 -0.00000 -0.00005 -0.00004 -0.00009 -0.00423 D105 0.00334 0.00000 0.00004 0.00002 0.00007 0.00341 D106 -3.13987 0.00000 0.00002 0.00001 0.00003 -3.13984 D107 3.14130 0.00000 0.00005 0.00004 0.00008 3.14138 D108 -0.00191 0.00000 0.00003 0.00002 0.00005 -0.00187 D109 0.00100 -0.00000 0.00000 -0.00001 -0.00001 0.00100 D110 -3.14127 -0.00000 0.00003 -0.00002 0.00001 -3.14126 D111 -3.13897 0.00000 0.00003 0.00001 0.00003 -3.13894 D112 0.00195 0.00000 0.00006 -0.00001 0.00005 0.00200 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.013002 0.000006 NO RMS Displacement 0.002637 0.000004 NO Predicted change in Energy=-5.875032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666485 5.271208 7.276846 2 9 0 -1.117974 8.030360 3.893042 3 9 0 3.886479 9.710052 3.942162 4 8 0 3.115570 5.647927 4.846821 5 1 0 3.311656 5.419608 3.916423 6 7 0 5.287130 7.422817 0.937619 7 7 0 4.419989 6.010738 2.464151 8 7 0 4.984310 7.079167 3.076581 9 7 0 2.047110 7.513929 8.465359 10 7 0 -0.471455 9.384800 15.406883 11 6 0 4.625326 6.267730 1.184320 12 6 0 5.489970 7.907276 2.149705 13 6 0 4.947186 7.191280 4.524295 14 6 0 3.541581 6.943035 5.040084 15 6 0 2.430680 8.036887 4.928009 16 6 0 1.067850 7.564360 4.580229 17 6 0 0.116242 8.443391 4.215738 18 6 0 0.355839 9.863896 4.404253 19 6 0 1.642840 10.253411 4.349000 20 6 0 2.666225 9.405474 4.436004 21 6 0 3.079026 7.566384 6.291365 22 6 0 2.300114 6.893232 7.350271 23 6 0 1.018886 5.486301 8.850510 24 6 0 1.320802 6.729610 9.332573 25 6 0 0.936968 7.282018 10.646121 26 6 0 0.395893 6.470596 11.650519 27 6 0 0.029855 7.006341 12.874675 28 6 0 0.207022 8.373383 13.115023 29 6 0 0.753551 9.192740 12.121860 30 6 0 1.114308 8.646849 10.899954 31 6 0 -0.168527 8.932618 14.383063 32 1 0 4.284862 5.596628 0.409473 33 1 0 5.981797 8.835373 2.399206 34 1 0 0.844478 6.507304 4.639132 35 1 0 -0.463563 10.486533 4.757561 36 1 0 3.711626 8.345454 6.704455 37 1 0 0.450658 4.698188 9.322241 38 1 0 0.267507 5.406299 11.485811 39 1 0 -0.387112 6.371438 13.648155 40 1 0 0.891471 10.251381 12.310763 41 1 0 1.538596 9.274401 10.125368 42 1 0 5.315152 8.177195 4.796010 43 1 0 5.598590 6.428384 4.959367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.178442 0.000000 3 F 5.979283 5.279047 0.000000 4 O 2.854257 4.950614 4.232443 0.000000 5 H 3.744470 5.141809 4.328856 0.977865 0.000000 6 N 7.610800 7.080183 4.027473 4.811213 4.097391 7 N 5.593811 6.065446 4.019213 2.740485 1.920138 8 N 5.649681 6.229707 2.979265 2.945231 2.501447 9 N 2.566560 5.584849 5.354022 4.209203 5.165082 10 N 9.358949 11.611246 12.269360 11.762052 12.730489 11 C 6.845923 6.590109 4.472267 4.009667 3.147924 12 C 6.917764 6.835151 3.005676 4.244629 3.748978 13 C 4.693209 6.155380 2.794314 2.416771 2.486622 14 C 3.363643 4.920309 2.996793 1.377005 1.906911 15 C 3.708100 3.696505 2.427082 2.486523 2.941015 16 C 3.590076 2.338207 3.599416 2.817258 3.174155 17 C 4.672941 1.340901 3.986724 4.148355 4.409481 18 C 5.573362 2.407346 3.564073 5.058298 5.359713 19 C 5.778857 3.573787 2.344072 4.860787 5.132029 20 C 5.114882 4.062747 1.351173 3.806553 4.071077 21 C 2.869543 4.856134 3.281165 2.401775 3.209846 22 C 1.742939 4.992877 4.697471 2.912561 3.871188 23 C 1.715246 5.967822 7.082023 4.522359 5.441182 24 C 2.544100 6.101482 6.672501 4.951081 5.917287 25 C 3.990935 7.098372 7.716089 6.406906 7.375402 26 C 4.709772 8.056246 9.060741 7.373176 8.332016 27 C 6.084812 9.112401 10.098187 8.707087 9.671516 28 C 6.770364 9.322994 9.973287 9.178830 10.147797 29 C 6.299684 8.518638 8.774412 8.430364 9.386673 30 C 4.982646 7.379699 7.564800 7.045495 8.000820 31 C 8.201921 10.571474 11.227639 10.607280 11.575986 32 H 7.356807 6.873787 5.436806 4.589111 3.643785 33 H 7.424052 7.299749 2.745202 4.936182 4.593369 34 H 3.026741 2.593756 4.471816 2.437114 2.791480 35 H 6.171184 2.684853 4.493403 6.019159 6.374443 36 H 3.736471 5.597175 3.085930 3.329075 4.061240 37 H 2.447495 6.560502 8.115966 5.294634 6.158622 38 H 4.437429 8.152018 9.408819 7.228141 8.158594 39 H 6.783903 9.922117 11.118283 9.500301 10.454352 40 H 7.123418 8.934699 8.904864 9.047035 9.983400 41 H 4.914874 6.888171 6.628302 6.595546 7.520251 42 H 5.283188 6.497848 2.262700 3.352304 3.520221 43 H 4.708631 6.986817 3.838668 2.605219 2.708399 6 7 8 9 10 6 N 0.000000 7 N 2.253042 0.000000 8 N 2.187453 1.354647 0.000000 9 N 8.195907 6.626057 6.152649 0.000000 10 N 15.696186 14.241658 13.679095 7.617616 0.000000 11 C 1.353910 1.321429 2.089964 7.823921 15.426425 12 C 1.320982 2.200134 1.341848 7.203853 14.610764 13 C 3.610181 2.432244 1.452523 4.903727 12.353296 14 C 4.484122 2.876840 2.440357 3.780459 11.381440 15 C 4.945664 3.759418 3.296368 3.596311 10.956553 16 C 5.575927 4.257741 4.223154 4.006960 11.086022 17 C 6.206909 5.244816 5.182362 4.759352 11.246038 18 C 6.503387 5.926899 5.562390 4.987517 11.044084 19 C 5.738522 5.409758 4.781245 4.961109 11.291656 20 C 4.799871 4.299782 3.554329 4.494102 11.410769 21 C 5.793006 4.343476 3.768597 2.407042 9.950136 22 C 7.093999 5.398780 5.050139 1.301037 8.876852 23 C 9.196839 7.254524 7.183319 2.305832 7.772093 24 C 9.310615 7.569475 7.258162 1.376496 6.867274 25 C 10.639489 8.982885 8.586039 2.458032 5.391679 26 C 11.815123 10.039630 9.743528 3.736349 4.832716 27 C 13.050122 11.342112 10.979734 4.875349 3.510051 28 C 13.228765 11.694967 11.192309 5.073851 2.595364 29 C 12.197262 10.809221 10.207036 4.226311 3.511253 30 C 10.870088 9.436068 8.867903 2.842689 4.834421 31 C 14.588476 13.101615 12.562784 6.476183 1.159501 32 H 2.149058 2.100345 3.130594 8.577930 16.183174 33 H 2.148048 3.228316 2.130276 7.350251 14.530863 34 H 5.854615 4.214428 4.461704 4.135170 11.223017 35 H 7.553065 7.010104 6.641925 5.374720 10.706163 36 H 6.048956 4.892122 4.047799 2.561802 9.711367 37 H 10.055692 8.031922 8.076592 3.348328 7.735469 38 H 11.854421 9.949814 9.785799 4.090503 5.634655 39 H 13.959231 12.178681 11.879025 5.838844 3.490070 40 H 12.516828 11.286685 10.586992 4.859658 3.492060 41 H 10.094285 8.811820 8.147233 2.472545 5.652158 42 H 3.931545 3.306421 2.066775 4.958240 12.146347 43 H 4.154559 2.790991 2.084644 5.107191 12.439310 11 12 13 14 15 11 C 0.000000 12 C 2.089901 0.000000 13 C 3.480225 2.538886 0.000000 14 C 4.061706 3.616666 1.517692 0.000000 15 C 4.686320 4.134613 2.685301 1.563065 0.000000 16 C 5.086166 5.057685 3.897636 2.591690 1.483758 17 C 5.852763 5.782116 5.000101 3.829303 2.455443 18 C 6.444292 5.938910 5.313921 4.368600 2.813760 19 C 5.898820 5.014146 4.508445 3.878325 2.422586 20 C 4.925136 3.930050 3.180131 2.682306 1.473290 21 C 5.491762 4.804394 2.598704 1.472489 1.581286 22 C 6.619427 6.184606 3.883551 2.623106 2.681855 23 C 8.508085 8.411451 6.087252 4.796396 4.887194 24 C 8.804955 8.388233 6.040145 4.837652 4.726626 25 C 10.205804 9.659703 7.318937 6.190845 5.958004 26 C 11.290287 10.875621 8.486267 7.335966 7.196232 27 C 12.582857 12.068534 9.692430 8.585863 8.365135 28 C 12.895614 12.180517 9.882669 8.852673 8.490293 29 C 11.965622 11.114404 8.905921 7.936362 7.476647 30 C 10.600990 9.811230 7.580149 6.567550 6.145650 31 C 14.292986 13.517580 11.242690 10.247663 9.846637 32 H 1.080131 3.133654 4.462438 4.879328 5.459856 33 H 3.147817 1.079587 2.879142 4.063229 4.432026 34 H 5.127176 5.453235 4.160917 2.761339 2.222411 35 H 7.514197 6.992713 6.339504 5.355127 3.795585 36 H 5.968557 4.909201 2.758954 2.183077 2.211741 37 H 9.279929 9.334784 7.032394 5.738468 5.863162 38 H 11.218438 10.985986 8.576028 7.391110 7.389457 39 H 13.434376 13.004355 10.600552 9.479464 9.314216 40 H 12.393905 11.396848 9.297426 8.416116 7.859912 41 H 9.925236 9.005198 6.879673 5.941997 5.416622 42 H 4.143214 2.665774 1.086856 2.174460 2.890898 43 H 3.901798 3.176968 1.093447 2.121948 3.553015 16 17 18 19 20 16 C 0.000000 17 C 1.345774 0.000000 18 C 2.413668 1.452852 0.000000 19 C 2.759543 2.371589 1.345789 0.000000 20 C 2.442398 2.734326 2.355641 1.331872 0.000000 21 C 2.640610 3.722292 4.031811 3.613243 2.644810 22 C 3.105159 4.122813 4.613466 4.553069 3.865016 23 C 4.749318 5.571378 6.274725 6.586217 6.128745 24 C 4.831725 5.529016 5.919733 6.112028 5.739931 25 C 6.073869 6.585758 6.779728 6.998654 6.787116 26 C 7.185878 7.697148 8.001528 8.317256 8.112776 27 C 8.377747 8.777799 8.945386 9.264573 9.160647 28 C 8.616162 8.900023 8.838624 9.079605 9.079552 29 C 7.721827 7.967086 7.756938 7.895139 7.923129 30 C 6.411931 6.761381 6.652113 6.765751 6.690785 31 C 9.974783 10.183071 10.035879 10.281437 10.353907 32 H 5.622841 6.322113 7.043087 6.647239 5.774102 33 H 5.524419 6.152899 6.060485 4.963776 3.932757 34 H 1.082004 2.111403 3.400095 3.841208 3.429201 35 H 3.303903 2.191844 1.088083 2.158287 3.326810 36 H 3.480229 4.373796 4.342569 3.669924 2.713370 37 H 5.575172 6.341510 7.133031 7.550823 7.137408 38 H 7.279068 7.880404 8.368179 8.736138 8.452634 39 H 9.261061 9.670411 9.909539 10.279334 10.168184 40 H 8.186107 8.330621 7.934100 7.997139 8.116474 41 H 5.821890 6.134933 5.871760 5.859672 5.801516 42 H 4.296708 5.237962 5.252925 4.242212 2.941953 43 H 4.686341 5.888071 6.292641 5.536365 4.211382 21 22 23 24 25 21 C 0.000000 22 C 1.476862 0.000000 23 C 3.888464 2.423163 0.000000 24 C 3.611162 2.217058 1.367244 0.000000 25 C 4.861397 3.587750 2.540774 1.475768 0.000000 26 C 6.092658 4.721950 3.032657 2.509067 1.399994 27 C 7.276748 5.973769 4.413911 3.780160 2.421839 28 C 7.447279 6.309061 5.213486 4.271934 2.796315 29 C 6.484408 5.517940 4.950740 3.764161 2.421220 30 C 5.125096 4.132984 3.768075 2.484981 1.399516 31 C 8.825461 7.727448 6.625420 5.707783 4.232178 32 H 6.319069 7.334513 9.051513 9.470535 10.901280 33 H 5.018497 6.468365 8.801482 8.615724 9.791568 34 H 2.974010 3.101305 4.336885 4.722785 6.057446 35 H 4.840430 5.222247 6.629646 6.182974 6.848762 36 H 1.085253 2.125651 4.475618 3.903075 4.936228 37 H 4.931641 3.482438 1.080062 2.209962 2.943694 38 H 6.289108 4.842019 2.741492 2.738067 2.161384 39 H 8.219755 6.867081 5.077174 4.655051 3.405078 40 H 6.944621 6.153692 5.890295 4.632150 3.404441 41 H 4.470998 3.735110 4.030517 2.674308 2.145397 42 H 2.758520 4.154909 6.491363 6.215363 7.361633 43 H 3.068789 4.100298 6.082944 6.124960 7.402606 26 27 28 29 30 26 C 0.000000 27 C 1.385484 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785704 2.422974 1.398718 0.000000 30 C 2.411544 2.786903 2.409249 1.386073 0.000000 31 C 3.721145 2.454614 1.435864 2.455795 3.722818 32 H 11.926819 13.246647 13.629753 12.750773 11.375696 33 H 11.062607 12.186321 12.181551 11.045011 9.797484 34 H 7.025818 8.290767 8.702260 7.950538 6.621809 35 H 8.023670 8.845492 8.646516 7.575498 6.603265 36 H 6.242814 7.308917 7.306053 6.230279 4.943593 37 H 2.926654 4.257280 5.286928 5.303829 4.303665 38 H 1.084592 2.132031 3.385495 3.870133 3.400215 39 H 2.147901 1.084083 2.155229 3.404473 3.870965 40 H 3.869865 3.404506 2.154571 1.084171 2.148153 41 H 3.390159 3.870282 3.394548 2.146846 1.083432 42 H 8.607896 9.724715 9.764090 8.689512 7.424675 43 H 8.475927 9.695202 9.968287 9.078402 7.766656 31 32 33 34 35 31 C 0.000000 32 H 15.040702 0.000000 33 H 13.470292 4.162703 0.000000 34 H 10.092201 5.527712 6.068708 0.000000 35 H 9.754588 8.084837 7.059096 4.190378 0.000000 36 H 8.623303 6.892855 4.891714 3.983076 5.080042 37 H 6.627647 9.744012 9.779479 5.035822 7.428125 38 H 4.584661 11.783914 11.268453 6.958600 8.462422 39 H 2.673483 14.060241 13.159515 9.093831 9.797066 40 H 2.675286 13.222048 11.231895 8.536642 7.677387 41 H 4.599897 10.745540 8.923472 6.183641 5.855873 42 H 11.070365 5.192546 2.573380 4.774943 6.223188 43 H 11.328586 4.808247 3.534808 4.765539 7.297877 36 37 38 39 40 36 H 0.000000 37 H 5.548807 0.000000 38 H 6.584979 2.283856 0.000000 39 H 8.301287 4.713295 2.456777 0.000000 40 H 6.558698 6.321671 4.954260 4.298529 0.000000 41 H 4.157842 4.771829 4.292864 4.954349 2.479761 42 H 2.498353 7.500238 8.826665 10.683494 8.963410 43 H 3.206419 6.966308 8.488791 10.551157 9.529706 41 42 43 41 H 0.000000 42 H 6.623314 0.000000 43 H 7.160372 1.779147 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237068 0.0641648 0.0618220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.0005068853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9664227065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-129276.chk" B after Tr= 0.001933 -0.000327 0.000304 Rot= 1.000000 0.000006 0.000027 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1225 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1953 1831. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300190 A.U. after 10 cycles NFock= 10 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 -0.000007714 -0.000037816 -0.000001048 2 9 0.000050376 0.000008593 0.000006580 3 9 0.000045314 0.000006667 0.000012019 4 8 0.000006680 -0.000081550 -0.000090153 5 1 -0.000015820 0.000014361 0.000067317 6 7 0.000015649 0.000019888 0.000003013 7 7 0.000032745 -0.000024311 -0.000042269 8 7 0.000020746 0.000078152 0.000058790 9 7 0.000005401 0.000014274 -0.000017508 10 7 -0.000021630 -0.000036529 0.000033371 11 6 -0.000048020 -0.000048341 -0.000001823 12 6 -0.000004758 -0.000003119 -0.000025729 13 6 0.000011610 -0.000026252 -0.000029866 14 6 0.000024843 0.000145145 0.000013050 15 6 -0.000025092 -0.000080699 0.000098140 16 6 0.000033247 0.000036311 0.000009537 17 6 -0.000083617 -0.000053157 -0.000055131 18 6 0.000011219 0.000067018 0.000040140 19 6 0.000024117 -0.000103228 -0.000062264 20 6 -0.000071998 0.000090333 0.000004919 21 6 -0.000013022 0.000004149 -0.000063580 22 6 0.000002128 0.000029094 0.000030469 23 6 0.000001820 -0.000010248 -0.000011566 24 6 -0.000009273 -0.000017728 0.000018904 25 6 -0.000001111 -0.000009854 -0.000011185 26 6 0.000000441 -0.000023117 -0.000003111 27 6 -0.000006299 -0.000006518 0.000010537 28 6 -0.000024043 -0.000055472 0.000032920 29 6 0.000006102 0.000030960 -0.000003964 30 6 -0.000002088 0.000015606 0.000009050 31 6 0.000042245 0.000079833 -0.000066151 32 1 0.000002880 0.000003112 0.000006198 33 1 -0.000005801 -0.000011693 0.000011640 34 1 -0.000001992 0.000005568 0.000010658 35 1 0.000006941 -0.000014802 0.000015210 36 1 -0.000000257 -0.000010087 -0.000006449 37 1 0.000006408 0.000017175 -0.000001040 38 1 0.000004369 0.000014264 0.000003058 39 1 0.000006075 0.000003656 -0.000010512 40 1 -0.000002496 -0.000011090 -0.000001625 41 1 -0.000005078 -0.000005665 0.000007387 42 1 0.000011692 -0.000015568 0.000008482 43 1 -0.000022942 0.000002684 -0.000006413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145145 RMS 0.000036222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107237 RMS 0.000016878 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= -5.94D-07 DEPred=-5.88D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.18D-02 DXMaxT set to 1.79D-01 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00986 0.01055 0.01088 0.01155 Eigenvalues --- 0.01453 0.01585 0.01612 0.01640 0.01729 Eigenvalues --- 0.01788 0.01860 0.01875 0.02040 0.02087 Eigenvalues --- 0.02100 0.02104 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02208 0.02212 0.02215 0.02217 Eigenvalues --- 0.02318 0.02381 0.02440 0.02489 0.02529 Eigenvalues --- 0.02547 0.02565 0.02637 0.02709 0.02886 Eigenvalues --- 0.03182 0.04539 0.04853 0.05151 0.05633 Eigenvalues --- 0.06526 0.09159 0.09259 0.11284 0.12534 Eigenvalues --- 0.13304 0.15718 0.15872 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16035 0.16075 Eigenvalues --- 0.17032 0.17650 0.17763 0.20385 0.20850 Eigenvalues --- 0.21984 0.22543 0.22957 0.23164 0.23303 Eigenvalues --- 0.23875 0.24089 0.24237 0.24515 0.24627 Eigenvalues --- 0.24942 0.24995 0.24999 0.25202 0.25473 Eigenvalues --- 0.26483 0.30019 0.30171 0.30594 0.31951 Eigenvalues --- 0.32454 0.33309 0.33897 0.34404 0.34919 Eigenvalues --- 0.35007 0.35109 0.35187 0.35311 0.35381 Eigenvalues --- 0.35397 0.35430 0.35572 0.35609 0.35751 Eigenvalues --- 0.35898 0.35972 0.36162 0.36645 0.40179 Eigenvalues --- 0.41941 0.42533 0.44148 0.45781 0.46066 Eigenvalues --- 0.46754 0.47875 0.47940 0.48417 0.49239 Eigenvalues --- 0.50061 0.51280 0.52215 0.53388 0.54220 Eigenvalues --- 0.54528 0.56439 0.57261 0.58905 0.60249 Eigenvalues --- 0.63152 0.64482 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.16870565D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78754 1.23287 -0.85304 -0.36355 -0.00338 RFO-DIIS coefs: 0.06377 0.06999 0.06579 Iteration 1 RMS(Cart)= 0.00121063 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29368 0.00003 -0.00008 0.00015 0.00007 3.29374 R2 3.24134 -0.00000 0.00009 -0.00007 0.00002 3.24136 R3 2.53394 -0.00005 -0.00020 0.00004 -0.00017 2.53377 R4 2.55335 0.00004 0.00028 -0.00009 0.00020 2.55354 R5 1.84790 -0.00007 0.00046 -0.00038 0.00008 1.84798 R6 2.60216 0.00007 -0.00012 0.00022 0.00009 2.60226 R7 2.55852 0.00003 -0.00014 0.00014 0.00001 2.55853 R8 2.49629 0.00001 -0.00011 0.00000 -0.00011 2.49618 R9 2.55991 0.00004 0.00032 -0.00019 0.00013 2.56004 R10 2.49714 -0.00002 -0.00002 -0.00002 -0.00004 2.49710 R11 2.53573 -0.00001 0.00011 -0.00003 0.00008 2.53581 R12 2.74487 -0.00001 0.00002 -0.00008 -0.00006 2.74481 R13 2.45860 -0.00001 -0.00012 0.00007 -0.00005 2.45855 R14 2.60120 0.00002 0.00006 0.00000 0.00007 2.60127 R15 2.19114 0.00002 -0.00004 0.00004 0.00000 2.19114 R16 2.04115 -0.00001 0.00009 -0.00012 -0.00003 2.04113 R17 2.04012 -0.00001 0.00007 -0.00010 -0.00003 2.04010 R18 2.86802 0.00001 0.00012 -0.00006 0.00006 2.86809 R19 2.05386 -0.00001 0.00006 -0.00008 -0.00003 2.05383 R20 2.06631 -0.00002 0.00010 -0.00013 -0.00003 2.06628 R21 2.95377 -0.00001 -0.00001 0.00006 0.00006 2.95382 R22 2.78260 -0.00000 -0.00010 0.00001 -0.00009 2.78251 R23 2.80390 -0.00002 -0.00015 -0.00000 -0.00015 2.80375 R24 2.78411 0.00003 -0.00011 0.00007 -0.00003 2.78408 R25 2.98820 -0.00005 0.00019 -0.00020 -0.00001 2.98819 R26 2.54314 0.00001 0.00012 -0.00004 0.00008 2.54323 R27 2.04469 -0.00001 0.00006 -0.00007 -0.00001 2.04468 R28 2.74549 0.00003 -0.00019 0.00010 -0.00009 2.74540 R29 2.54317 -0.00001 0.00005 0.00001 0.00007 2.54324 R30 2.05618 -0.00001 0.00012 -0.00010 0.00002 2.05620 R31 2.51687 -0.00007 -0.00002 -0.00002 -0.00003 2.51684 R32 2.79086 0.00002 -0.00002 0.00005 0.00003 2.79089 R33 2.05083 -0.00001 0.00007 -0.00009 -0.00002 2.05081 R34 2.58372 -0.00000 -0.00003 0.00002 -0.00000 2.58371 R35 2.04102 -0.00002 0.00010 -0.00013 -0.00002 2.04100 R36 2.78880 0.00000 -0.00009 0.00006 -0.00003 2.78877 R37 2.64561 0.00000 -0.00005 0.00006 0.00001 2.64561 R38 2.64470 0.00001 0.00006 0.00002 0.00008 2.64478 R39 2.61818 0.00001 -0.00009 0.00004 -0.00005 2.61813 R40 2.04958 -0.00002 0.00011 -0.00013 -0.00002 2.04956 R41 2.64424 0.00001 0.00005 0.00000 0.00005 2.64429 R42 2.04862 -0.00001 0.00009 -0.00010 -0.00001 2.04861 R43 2.64319 0.00001 0.00001 0.00002 0.00003 2.64323 R44 2.71339 -0.00002 -0.00002 -0.00005 -0.00008 2.71331 R45 2.61930 -0.00001 -0.00009 0.00001 -0.00008 2.61922 R46 2.04879 -0.00001 0.00010 -0.00010 0.00000 2.04879 R47 2.04739 -0.00001 0.00004 -0.00007 -0.00003 2.04736 A1 1.55270 -0.00001 0.00012 -0.00009 0.00002 1.55273 A2 1.86617 0.00001 -0.00060 0.00055 -0.00005 1.86613 A3 1.79338 0.00001 0.00054 -0.00047 0.00008 1.79346 A4 1.79235 0.00003 0.00042 -0.00042 0.00000 1.79235 A5 1.90863 -0.00002 -0.00030 0.00025 -0.00004 1.90859 A6 2.09535 -0.00003 0.00013 -0.00031 -0.00018 2.09517 A7 2.27898 0.00005 0.00017 0.00005 0.00023 2.27921 A8 1.95061 -0.00001 0.00008 -0.00008 -0.00000 1.95061 A9 2.00243 -0.00002 -0.00053 0.00052 -0.00002 2.00241 A10 2.15728 0.00001 0.00023 -0.00019 0.00003 2.15731 A11 2.12347 0.00001 0.00031 -0.00032 -0.00001 2.12346 A12 1.92795 0.00001 -0.00014 0.00012 -0.00001 1.92793 A13 2.21091 0.00001 0.00001 0.00003 0.00004 2.21095 A14 2.14430 -0.00002 0.00013 -0.00016 -0.00003 2.14428 A15 1.92812 -0.00001 0.00015 -0.00027 -0.00012 1.92801 A16 1.88655 0.00001 -0.00007 0.00015 0.00009 1.88664 A17 1.90445 -0.00000 0.00005 -0.00001 0.00005 1.90449 A18 1.95732 0.00001 0.00008 0.00015 0.00023 1.95755 A19 1.87800 -0.00001 -0.00015 -0.00006 -0.00022 1.87778 A20 1.90894 -0.00000 -0.00006 0.00004 -0.00003 1.90891 A21 1.97433 -0.00004 -0.00012 -0.00014 -0.00026 1.97407 A22 2.01335 -0.00000 -0.00001 -0.00003 -0.00005 2.01330 A23 2.00450 0.00000 -0.00004 0.00009 0.00005 2.00454 A24 2.11694 0.00004 -0.00006 0.00020 0.00014 2.11708 A25 2.10654 0.00003 0.00025 0.00003 0.00028 2.10683 A26 2.03391 0.00001 -0.00023 0.00002 -0.00021 2.03370 A27 2.16566 -0.00001 -0.00009 -0.00000 -0.00009 2.16557 A28 1.94379 -0.00001 0.00025 -0.00011 0.00013 1.94392 A29 2.07593 0.00000 -0.00018 0.00020 0.00002 2.07595 A30 2.09298 0.00000 0.00013 -0.00003 0.00010 2.09308 A31 2.10012 0.00002 -0.00009 0.00018 0.00010 2.10021 A32 2.08057 -0.00001 0.00013 -0.00014 -0.00000 2.08057 A33 2.10236 -0.00001 -0.00005 -0.00004 -0.00010 2.10227 A34 2.11161 0.00001 0.00012 -0.00005 0.00007 2.11168 A35 2.07623 0.00002 -0.00004 0.00008 0.00003 2.07626 A36 2.07931 -0.00003 -0.00005 -0.00008 -0.00013 2.07918 A37 2.02125 -0.00001 0.00042 -0.00023 0.00018 2.02143 A38 2.06853 0.00000 -0.00020 0.00006 -0.00014 2.06839 A39 2.17473 0.00001 -0.00011 0.00007 -0.00003 2.17470 A40 2.15061 0.00004 -0.00037 0.00021 -0.00017 2.15044 A41 2.06671 -0.00001 -0.00018 0.00000 -0.00018 2.06653 A42 2.12533 0.00002 -0.00002 -0.00000 -0.00002 2.12530 A43 2.08332 -0.00002 0.00026 -0.00003 0.00023 2.08354 A44 2.19199 0.00000 -0.00009 0.00007 -0.00002 2.19197 A45 2.03113 -0.00001 0.00004 -0.00006 -0.00002 2.03111 A46 2.13833 -0.00001 -0.00016 0.00006 -0.00010 2.13824 A47 1.93219 0.00001 0.00004 -0.00004 -0.00000 1.93219 A48 1.94091 0.00000 0.00011 -0.00005 0.00007 1.94097 A49 1.99258 0.00000 -0.00009 0.00007 -0.00002 1.99257 A50 2.19655 -0.00001 -0.00009 0.00002 -0.00007 2.19648 A51 2.09397 0.00000 0.00018 -0.00009 0.00009 2.09406 A52 1.93279 0.00001 -0.00015 0.00011 -0.00004 1.93275 A53 2.10347 0.00000 0.00025 -0.00011 0.00014 2.10362 A54 2.24686 -0.00001 -0.00010 -0.00000 -0.00010 2.24676 A55 1.99603 -0.00000 0.00004 -0.00001 0.00003 1.99606 A56 2.07683 -0.00000 0.00002 -0.00001 0.00001 2.07684 A57 2.21028 0.00000 -0.00005 0.00002 -0.00004 2.21024 A58 2.12015 0.00000 -0.00001 -0.00001 -0.00002 2.12014 A59 2.08693 0.00000 -0.00001 0.00001 0.00000 2.08693 A60 2.07610 -0.00000 0.00002 -0.00000 0.00001 2.07612 A61 2.10817 -0.00000 0.00000 -0.00001 -0.00001 2.10816 A62 2.10081 0.00000 -0.00005 0.00005 -0.00000 2.10081 A63 2.07414 0.00000 0.00005 -0.00004 0.00001 2.07414 A64 2.08989 -0.00000 0.00006 -0.00006 0.00000 2.08989 A65 2.10083 -0.00000 0.00001 -0.00003 -0.00001 2.10081 A66 2.09245 0.00000 -0.00008 0.00009 0.00001 2.09246 A67 2.09417 0.00001 -0.00013 0.00012 -0.00000 2.09417 A68 2.09333 0.00002 0.00006 -0.00004 0.00002 2.09335 A69 2.09567 -0.00003 0.00007 -0.00008 -0.00001 2.09566 A70 2.09087 -0.00001 0.00012 -0.00011 0.00001 2.09088 A71 2.09207 0.00000 -0.00011 0.00010 -0.00001 2.09206 A72 2.10024 0.00000 -0.00001 0.00000 -0.00000 2.10024 A73 2.10713 0.00001 -0.00008 0.00006 -0.00002 2.10711 A74 2.07696 -0.00000 0.00003 -0.00000 0.00002 2.07698 A75 2.09909 -0.00000 0.00005 -0.00005 -0.00000 2.09909 A76 3.14218 -0.00011 -0.00074 -0.00077 -0.00151 3.14066 A77 3.14175 -0.00000 -0.00005 0.00002 -0.00002 3.14173 D1 0.00932 -0.00000 0.00003 0.00006 0.00008 0.00940 D2 3.13711 0.00000 -0.00006 -0.00004 -0.00011 3.13700 D3 -0.01023 -0.00000 -0.00003 -0.00005 -0.00008 -0.01031 D4 3.12062 -0.00000 -0.00002 -0.00010 -0.00012 3.12050 D5 -0.84318 -0.00000 -0.00045 0.00044 -0.00001 -0.84318 D6 1.70191 0.00001 -0.00076 0.00055 -0.00021 1.70170 D7 2.92603 -0.00001 -0.00067 0.00046 -0.00021 2.92582 D8 -0.00834 -0.00001 -0.00020 0.00022 0.00002 -0.00831 D9 3.13373 0.00000 0.00007 -0.00007 0.00001 3.13374 D10 0.00790 -0.00000 0.00014 -0.00023 -0.00009 0.00781 D11 -3.12701 0.00000 0.00036 -0.00029 0.00007 -3.12694 D12 0.00006 -0.00001 -0.00008 -0.00003 -0.00011 -0.00005 D13 3.12154 -0.00000 0.00028 -0.00016 0.00012 3.12166 D14 0.00525 0.00001 0.00017 -0.00012 0.00005 0.00530 D15 -3.13682 0.00000 -0.00009 0.00016 0.00007 -3.13675 D16 -0.00531 0.00001 -0.00004 0.00017 0.00013 -0.00518 D17 3.12991 0.00001 -0.00026 0.00023 -0.00002 3.12988 D18 -3.12399 0.00000 -0.00045 0.00032 -0.00012 -3.12411 D19 0.01123 -0.00000 -0.00066 0.00038 -0.00028 0.01095 D20 -0.84804 -0.00000 -0.00075 0.00018 -0.00057 -0.84861 D21 -2.99557 -0.00001 -0.00090 0.00007 -0.00083 -2.99640 D22 1.21321 -0.00002 -0.00082 -0.00006 -0.00087 1.21234 D23 2.26857 0.00000 -0.00031 0.00002 -0.00029 2.26828 D24 0.12104 -0.00001 -0.00046 -0.00009 -0.00055 0.12049 D25 -1.95336 -0.00001 -0.00038 -0.00022 -0.00059 -1.95396 D26 -0.00563 0.00000 -0.00002 -0.00005 -0.00006 -0.00569 D27 -3.13430 -0.00000 0.00007 0.00005 0.00012 -3.13419 D28 -0.00260 -0.00000 -0.00001 0.00000 -0.00000 -0.00261 D29 -3.13429 0.00000 -0.00011 0.00015 0.00004 -3.13426 D30 1.16272 -0.00001 0.00073 -0.00018 0.00055 1.16327 D31 -1.34279 -0.00000 0.00105 -0.00020 0.00085 -1.34194 D32 -2.64720 -0.00001 0.00083 -0.00018 0.00065 -2.64654 D33 -3.01468 0.00000 0.00080 -0.00007 0.00074 -3.01395 D34 0.76299 0.00001 0.00112 -0.00009 0.00103 0.76403 D35 -0.54141 0.00000 0.00090 -0.00007 0.00084 -0.54058 D36 -0.91466 -0.00000 0.00067 0.00002 0.00070 -0.91396 D37 2.86302 0.00001 0.00099 0.00000 0.00099 2.86401 D38 1.55861 -0.00000 0.00077 0.00002 0.00080 1.55941 D39 -0.03782 -0.00000 0.00010 -0.00016 -0.00006 -0.03788 D40 -2.58708 0.00001 0.00017 0.00006 0.00023 -2.58686 D41 2.45454 -0.00002 -0.00026 -0.00017 -0.00043 2.45410 D42 -0.09473 -0.00001 -0.00019 0.00005 -0.00014 -0.09487 D43 0.07525 -0.00000 -0.00022 0.00020 -0.00002 0.07523 D44 2.66468 -0.00000 -0.00005 0.00010 0.00005 2.66473 D45 -2.38730 0.00002 -0.00030 0.00028 -0.00002 -2.38732 D46 0.20213 0.00001 -0.00013 0.00018 0.00006 0.20219 D47 -2.92089 0.00002 0.00076 0.00031 0.00107 -2.91983 D48 0.23825 0.00002 0.00113 0.00004 0.00117 0.23941 D49 -0.29890 0.00000 0.00062 0.00014 0.00075 -0.29814 D50 2.86024 0.00000 0.00098 -0.00013 0.00085 2.86109 D51 2.24820 0.00000 0.00098 0.00021 0.00119 2.24938 D52 -0.87585 0.00000 0.00135 -0.00006 0.00129 -0.87456 D53 0.10342 -0.00002 -0.00134 -0.00016 -0.00150 0.10192 D54 3.11329 -0.00002 -0.00088 -0.00042 -0.00130 3.11199 D55 -2.47205 -0.00001 -0.00114 0.00001 -0.00113 -2.47318 D56 0.53782 -0.00001 -0.00068 -0.00024 -0.00093 0.53690 D57 1.27059 -0.00001 -0.00140 -0.00014 -0.00154 1.26905 D58 -2.00272 -0.00001 -0.00094 -0.00040 -0.00134 -2.00406 D59 -0.21027 -0.00000 -0.00015 -0.00017 -0.00032 -0.21059 D60 -2.55585 0.00000 -0.00020 -0.00011 -0.00031 -2.55617 D61 2.28560 -0.00000 0.00027 -0.00012 0.00016 2.28575 D62 -0.05999 -0.00000 0.00022 -0.00006 0.00017 -0.05982 D63 3.13641 -0.00000 -0.00022 0.00007 -0.00015 3.13626 D64 -0.19863 -0.00000 -0.00009 -0.00026 -0.00034 -0.19897 D65 -0.02295 0.00000 -0.00059 0.00034 -0.00025 -0.02320 D66 2.92520 -0.00000 -0.00046 0.00001 -0.00044 2.92475 D67 -2.82565 0.00001 -0.00012 0.00005 -0.00007 -2.82572 D68 0.51280 0.00000 -0.00069 0.00054 -0.00015 0.51265 D69 0.50543 0.00001 -0.00026 0.00038 0.00012 0.50554 D70 -2.43931 0.00001 -0.00083 0.00087 0.00004 -2.43927 D71 -0.27013 -0.00002 0.00013 -0.00050 -0.00037 -0.27049 D72 2.66112 -0.00002 0.00073 -0.00103 -0.00029 2.66083 D73 2.74292 0.00002 0.00083 0.00015 0.00098 2.74390 D74 -0.26237 0.00002 0.00036 0.00042 0.00078 -0.26159 D75 -0.08980 0.00000 0.00090 0.00011 0.00101 -0.08879 D76 3.03725 0.00000 0.00081 0.00000 0.00081 3.03806 D77 1.23792 0.00001 0.00073 0.00027 0.00100 1.23892 D78 -1.91821 0.00001 0.00064 0.00016 0.00080 -1.91741 D79 -2.70310 0.00001 0.00075 0.00021 0.00096 -2.70214 D80 0.42395 0.00001 0.00066 0.00011 0.00076 0.42472 D81 0.00957 0.00000 0.00002 0.00004 0.00007 0.00964 D82 3.14037 -0.00000 0.00014 -0.00012 0.00002 3.14039 D83 -3.12017 0.00000 0.00002 0.00009 0.00011 -3.12006 D84 0.01064 0.00000 0.00014 -0.00007 0.00006 0.01070 D85 -2.95539 0.00000 0.00031 0.00010 0.00041 -2.95498 D86 0.18691 0.00000 0.00044 -0.00002 0.00042 0.18733 D87 0.19744 0.00000 0.00019 0.00027 0.00046 0.19790 D88 -2.94345 0.00000 0.00032 0.00015 0.00047 -2.94298 D89 -3.13191 0.00000 0.00016 -0.00010 0.00006 -3.13185 D90 0.02275 0.00000 0.00020 -0.00010 0.00010 0.02285 D91 0.00898 0.00000 0.00003 0.00002 0.00005 0.00903 D92 -3.11954 0.00000 0.00007 0.00002 0.00009 -3.11945 D93 3.13379 -0.00000 -0.00016 0.00010 -0.00005 3.13374 D94 -0.00715 0.00000 -0.00020 0.00014 -0.00006 -0.00721 D95 -0.00711 -0.00000 -0.00003 -0.00002 -0.00004 -0.00716 D96 3.13513 -0.00000 -0.00008 0.00002 -0.00005 3.13508 D97 -0.00469 -0.00000 0.00001 -0.00002 -0.00001 -0.00470 D98 -3.13998 0.00000 -0.00001 0.00001 -0.00000 -3.13998 D99 3.12403 -0.00000 -0.00003 -0.00002 -0.00005 3.12398 D100 -0.01126 -0.00000 -0.00005 0.00001 -0.00004 -0.01130 D101 -0.00157 0.00000 -0.00005 0.00002 -0.00003 -0.00160 D102 -3.13955 0.00000 -0.00008 0.00005 -0.00004 -3.13959 D103 3.13375 -0.00000 -0.00003 -0.00001 -0.00004 3.13371 D104 -0.00423 -0.00000 -0.00006 0.00001 -0.00005 -0.00428 D105 0.00341 0.00000 0.00005 -0.00002 0.00003 0.00344 D106 -3.13984 0.00000 0.00002 0.00001 0.00002 -3.13982 D107 3.14138 -0.00000 0.00009 -0.00004 0.00004 3.14142 D108 -0.00187 0.00000 0.00005 -0.00002 0.00003 -0.00183 D109 0.00100 0.00000 -0.00001 0.00002 0.00000 0.00100 D110 -3.14126 -0.00000 0.00004 -0.00002 0.00001 -3.14125 D111 -3.13894 -0.00000 0.00003 -0.00001 0.00001 -3.13892 D112 0.00200 -0.00000 0.00007 -0.00005 0.00002 0.00202 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.005525 0.000006 NO RMS Displacement 0.001211 0.000004 NO Predicted change in Energy=-3.601339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.668023 5.270736 7.277630 2 9 0 -1.117027 8.030611 3.892782 3 9 0 3.888088 9.709916 3.943960 4 8 0 3.115518 5.647848 4.846947 5 1 0 3.311207 5.419726 3.916373 6 7 0 5.285058 7.423581 0.937169 7 7 0 4.418616 6.011094 2.463681 8 7 0 4.983606 7.079214 3.076185 9 7 0 2.047543 7.513913 8.465624 10 7 0 -0.473911 9.383781 15.406642 11 6 0 4.623127 6.268553 1.183835 12 6 0 5.488916 7.907516 2.149228 13 6 0 4.947503 7.190450 4.523960 14 6 0 3.541972 6.942842 5.040355 15 6 0 2.431308 8.037015 4.928662 16 6 0 1.068486 7.564627 4.580990 17 6 0 0.117101 8.443570 4.215544 18 6 0 0.356937 9.864078 4.403373 19 6 0 1.644004 10.253530 4.348351 20 6 0 2.667179 9.405492 4.436560 21 6 0 3.079892 7.566154 6.291774 22 6 0 2.300953 6.893084 7.350735 23 6 0 1.020003 5.485945 8.851115 24 6 0 1.321387 6.729482 9.332919 25 6 0 0.937098 7.282031 10.646257 26 6 0 0.396635 6.470508 11.650907 27 6 0 0.030089 7.006372 12.874827 28 6 0 0.206128 8.373666 13.114715 29 6 0 0.752092 9.193122 12.121298 30 6 0 1.113360 8.647130 10.899635 31 6 0 -0.169984 8.933049 14.382477 32 1 0 4.281938 5.597862 0.408969 33 1 0 5.981106 8.835402 2.398743 34 1 0 0.844768 6.507703 4.640799 35 1 0 -0.462558 10.486978 4.756033 36 1 0 3.712810 8.344990 6.704790 37 1 0 0.451918 4.697842 9.323003 38 1 0 0.269178 5.406053 11.486578 39 1 0 -0.386396 6.371387 13.648494 40 1 0 0.889153 10.251937 12.309855 41 1 0 1.537212 9.274753 10.124892 42 1 0 5.316577 8.175804 4.796152 43 1 0 5.598386 6.426650 4.958182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.179827 0.000000 3 F 5.978994 5.279570 0.000000 4 O 2.854063 4.949992 4.232333 0.000000 5 H 3.744369 5.140674 4.328889 0.977907 0.000000 6 N 7.610461 7.077487 4.027362 4.811080 4.097216 7 N 5.593567 6.063342 4.019200 2.740432 1.919996 8 N 5.649409 6.228138 2.978890 2.945192 2.501346 9 N 2.566556 5.585012 5.353081 4.209227 5.165090 10 N 9.358732 11.610927 12.268923 11.762158 12.730559 11 C 6.845627 6.587307 4.472310 4.009557 3.147762 12 C 6.917538 6.833273 3.005388 4.244621 3.748909 13 C 4.692866 6.154899 2.794006 2.416632 2.486381 14 C 3.363484 4.920004 2.996427 1.377054 1.906953 15 C 3.708444 3.696453 2.427024 2.486552 2.940944 16 C 3.590717 2.338212 3.599753 2.816933 3.173659 17 C 4.674250 1.340814 3.987197 4.147920 4.408565 18 C 5.574862 2.407255 3.564246 5.057975 5.358837 19 C 5.780094 3.573822 2.344134 4.860684 5.131455 20 C 5.115290 4.062783 1.351276 3.806482 4.070835 21 C 2.869535 4.856440 3.280416 2.401810 3.209858 22 C 1.742974 4.993394 4.696771 2.912573 3.871206 23 C 1.715255 5.968859 7.081526 4.522251 5.441110 24 C 2.544074 6.101958 6.671718 4.951038 5.917247 25 C 3.990891 7.098536 7.715164 6.406876 7.375358 26 C 4.709718 8.056898 9.059859 7.373125 8.331981 27 C 6.084726 9.112742 10.097213 8.707027 9.671458 28 C 6.770294 9.322685 9.972218 9.178814 10.147747 29 C 6.299616 8.517835 8.773278 8.430358 9.386607 30 C 4.982631 7.379072 7.563732 7.045521 8.000789 31 C 8.201809 10.570950 11.226491 10.607234 11.575900 32 H 7.356498 6.870520 5.436936 4.588974 3.643615 33 H 7.423817 7.298173 2.744667 4.936172 4.593300 34 H 3.026667 2.593726 4.472310 2.436832 2.791381 35 H 6.173088 2.684636 4.493485 6.018976 6.373647 36 H 3.736354 5.597638 3.084790 3.329101 4.061247 37 H 2.447585 6.561725 8.115557 5.294560 6.158596 38 H 4.437378 8.153257 9.408020 7.228058 8.158562 39 H 6.783803 9.922739 11.117327 9.500218 10.454287 40 H 7.123363 8.933429 8.903684 9.047062 9.983344 41 H 4.914892 6.887094 6.627209 6.595619 7.520239 42 H 5.282906 6.498340 2.262811 3.352283 3.520155 43 H 4.707837 6.986024 3.838438 2.604523 2.707481 6 7 8 9 10 6 N 0.000000 7 N 2.253016 0.000000 8 N 2.187430 1.354715 0.000000 9 N 8.195565 6.625992 6.152681 0.000000 10 N 15.696297 14.241913 13.679755 7.617865 0.000000 11 C 1.353915 1.321407 2.090001 7.823618 15.426363 12 C 1.320924 2.200191 1.341891 7.203806 14.611423 13 C 3.610175 2.432149 1.452491 4.904193 12.354562 14 C 4.483926 2.876787 2.440260 3.780464 11.381802 15 C 4.944917 3.758973 3.295949 3.595971 10.956374 16 C 5.574657 4.256739 4.222348 4.006433 11.085263 17 C 6.204507 5.242995 5.180973 4.759626 11.246064 18 C 6.500536 5.924958 5.560841 4.988316 11.045040 19 C 5.736031 5.408208 4.779919 4.961882 11.292821 20 C 4.798646 4.299037 3.553593 4.493926 11.410942 21 C 5.792657 4.343349 3.768454 2.407093 9.950583 22 C 7.093669 5.398675 5.050054 1.301008 8.876997 23 C 9.196503 7.254354 7.183207 2.305883 7.771734 24 C 9.310267 7.569368 7.258160 1.376530 6.867206 25 C 10.639134 8.982805 8.586114 2.458051 5.391620 26 C 11.814788 10.039548 9.743546 3.736338 4.832241 27 C 13.049768 11.342033 10.979801 4.875325 3.509441 28 C 13.228409 11.694927 11.192497 5.073858 2.595326 29 C 12.196876 10.809175 10.207271 4.226333 3.511826 30 C 10.869722 9.436033 8.868119 2.842761 4.834790 31 C 14.588087 13.101556 12.562979 6.476151 1.159502 32 H 2.149068 2.100306 3.130620 8.577497 16.182753 33 H 2.148003 3.228359 2.130288 7.350258 14.531807 34 H 5.854219 4.214126 4.461460 4.133812 11.221145 35 H 7.550048 7.008158 6.640440 5.375945 10.707597 36 H 6.048670 4.892058 4.047701 2.562097 9.712361 37 H 10.055402 8.031789 8.076501 3.348339 7.734717 38 H 11.854092 9.949702 9.785704 4.090455 5.633951 39 H 13.958878 12.178587 11.879043 5.838798 3.489020 40 H 12.516452 11.286673 10.587322 4.859707 3.493097 41 H 10.093931 8.811816 8.147533 2.472684 5.652733 42 H 3.931740 3.306467 2.066801 4.958801 12.147900 43 H 4.154587 2.790533 2.084636 5.108109 12.441372 11 12 13 14 15 11 C 0.000000 12 C 2.089923 0.000000 13 C 3.480165 2.539028 0.000000 14 C 4.061565 3.616601 1.517725 0.000000 15 C 4.685644 4.134125 2.685460 1.563095 0.000000 16 C 5.084874 5.056801 3.897439 2.591479 1.483681 17 C 5.850319 5.780434 4.999822 3.829131 2.455479 18 C 6.441553 5.936877 5.313767 4.368502 2.813734 19 C 5.896557 5.012312 4.508481 3.878377 2.422715 20 C 4.924057 3.929124 3.180240 2.682252 1.473271 21 C 5.491483 4.804228 2.598902 1.472442 1.581280 22 C 6.619153 6.184485 3.883724 2.623063 2.681792 23 C 8.507770 8.411330 6.087271 4.796329 4.887266 24 C 8.804630 8.388175 6.040472 4.837626 4.726420 25 C 10.205458 9.659698 7.319443 6.190844 5.957646 26 C 11.289979 10.875579 8.486584 7.335915 7.196000 27 C 12.582515 12.068527 9.692876 8.585821 8.364785 28 C 12.895243 12.180601 9.883406 8.852706 8.489771 29 C 11.965204 11.114516 8.906835 7.936432 7.475986 30 C 10.600607 9.811327 7.581016 6.567642 6.145059 31 C 14.292572 13.517664 11.243473 10.247673 9.846025 32 H 1.080117 3.133657 4.462338 4.879165 5.459114 33 H 3.147828 1.079573 2.879366 4.063160 4.431589 34 H 5.126772 5.453028 4.160797 2.761141 2.222334 35 H 7.511319 6.990644 6.339536 5.355185 3.795600 36 H 5.968351 4.909081 2.759248 2.183014 2.211725 37 H 9.279665 9.334689 7.032368 5.738427 5.863301 38 H 11.218168 10.985858 8.576063 7.390987 7.389386 39 H 13.434047 13.004310 10.600871 9.479383 9.313927 40 H 12.393476 11.397037 9.298552 8.416246 7.859143 41 H 9.924848 9.005360 6.880759 5.942170 5.415921 42 H 4.143346 2.666061 1.086842 2.174639 2.891643 43 H 3.901515 3.177290 1.093430 2.121802 3.553102 16 17 18 19 20 16 C 0.000000 17 C 1.345818 0.000000 18 C 2.413570 1.452805 0.000000 19 C 2.759626 2.371713 1.345823 0.000000 20 C 2.442429 2.734418 2.355551 1.331855 0.000000 21 C 2.640556 3.722731 4.032492 3.613953 2.644865 22 C 3.105066 4.123426 4.614427 4.553953 3.865065 23 C 4.749446 5.572369 6.276154 6.587421 6.128974 24 C 4.831383 5.529551 5.920834 6.113012 5.739905 25 C 6.073268 6.586018 6.780645 6.999509 6.786943 26 C 7.185556 7.697775 8.002790 8.318324 8.112725 27 C 8.377211 8.778172 8.946443 9.265503 9.160479 28 C 8.615258 8.899890 8.839205 9.080226 9.079196 29 C 7.720644 7.966554 7.757106 7.895484 7.922616 30 C 6.410858 6.760994 6.652410 6.766197 6.690351 31 C 9.973743 10.182757 10.036283 10.281921 10.353451 32 H 5.621405 6.319331 7.039993 6.644748 5.772953 33 H 5.523667 6.151492 6.058712 4.962108 3.931897 34 H 1.081997 2.111380 3.399941 3.841292 3.429297 35 H 3.303766 2.191723 1.088093 2.158311 3.326700 36 H 3.480222 4.374379 4.343504 3.670870 2.713462 37 H 5.575420 6.342612 7.134548 7.552079 7.137694 38 H 7.279113 7.881470 8.369795 8.737417 8.452731 39 H 9.260677 9.670987 9.910786 10.280380 10.168079 40 H 8.184690 8.329713 7.933860 7.997208 8.115825 41 H 5.820574 6.134164 5.871638 5.859849 5.800951 42 H 4.297221 5.238641 5.253815 4.243261 2.942915 43 H 4.685857 5.887611 6.292575 5.536609 4.211599 21 22 23 24 25 21 C 0.000000 22 C 1.476878 0.000000 23 C 3.888527 2.423224 0.000000 24 C 3.611222 2.217063 1.367242 0.000000 25 C 4.861462 3.587735 2.540735 1.475752 0.000000 26 C 6.092670 4.721915 3.032621 2.509044 1.399997 27 C 7.276761 5.973714 4.413830 3.780111 2.421814 28 C 7.447357 6.309032 5.213407 4.271899 2.796296 29 C 6.484522 5.517918 4.950660 3.764130 2.421207 30 C 5.125246 4.133007 3.768055 2.485005 1.399559 31 C 8.825507 7.727379 6.625298 5.707708 4.232120 32 H 6.318740 7.334168 9.051109 9.470075 10.900754 33 H 5.018338 6.468257 8.801392 8.615723 9.791653 34 H 2.973519 3.100442 4.336064 4.721476 6.055875 35 H 4.841350 5.223557 6.631592 6.184588 6.850216 36 H 1.085243 2.125704 4.475719 3.903311 4.936559 37 H 4.931716 3.482508 1.080049 2.209895 2.943541 38 H 6.289049 4.841959 2.741494 2.738038 2.161377 39 H 8.219729 6.867007 5.077087 4.654991 3.405046 40 H 6.944787 6.153694 5.890219 4.632134 3.404438 41 H 4.471238 3.735183 4.030518 2.674361 2.145437 42 H 2.758862 4.155148 6.491426 6.215758 7.362227 43 H 3.069161 4.100602 6.082881 6.125581 7.403612 26 27 28 29 30 26 C 0.000000 27 C 1.385455 0.000000 28 C 2.408534 1.399296 0.000000 29 C 2.785721 2.423009 1.398735 0.000000 30 C 2.411594 2.786925 2.409239 1.386031 0.000000 31 C 3.721107 2.454612 1.435824 2.455767 3.722756 32 H 11.926369 13.246122 13.629134 12.750073 11.375060 33 H 11.062621 12.186399 12.181774 11.045299 9.797733 34 H 7.024516 8.289245 8.700398 7.948454 6.619842 35 H 8.025555 8.847155 8.647588 7.576052 6.603969 36 H 6.242978 7.309152 7.306489 6.230870 4.944204 37 H 2.926524 4.257077 5.286698 5.303593 4.303504 38 H 1.084580 2.131999 3.385489 3.870138 3.400254 39 H 2.147863 1.084078 2.155255 3.404507 3.870981 40 H 3.869882 3.404538 2.154582 1.084172 2.148114 41 H 3.390196 3.870287 3.394522 2.146792 1.083415 42 H 8.608225 9.725201 9.764954 8.690640 7.425745 43 H 8.476598 9.696148 9.969772 9.080207 7.768324 31 32 33 34 35 31 C 0.000000 32 H 15.040014 0.000000 33 H 13.470536 4.162695 0.000000 34 H 10.090209 5.527236 6.068523 0.000000 35 H 9.755446 8.081502 7.057289 4.190109 0.000000 36 H 8.623734 6.892603 4.891596 3.982631 5.081286 37 H 6.627369 9.743670 9.779402 5.035173 7.430181 38 H 4.584626 11.783567 11.268332 6.957702 8.464719 39 H 2.673514 14.059755 13.159534 9.092464 9.798967 40 H 2.675257 13.221289 11.232306 8.534382 7.677408 41 H 4.599816 10.744869 8.923822 6.181530 5.856041 42 H 11.071287 5.192652 2.573760 4.775330 6.224271 43 H 11.330201 4.807834 3.535433 4.764891 7.298094 36 37 38 39 40 36 H 0.000000 37 H 5.548887 0.000000 38 H 6.584941 2.283859 0.000000 39 H 8.301423 4.713109 2.456731 0.000000 40 H 6.559439 6.321426 4.954265 4.298563 0.000000 41 H 4.158700 4.771688 4.292894 4.954348 2.479704 42 H 2.498718 7.500235 8.826639 10.683809 8.964828 43 H 3.207189 6.966102 8.488936 10.551881 9.531883 41 42 43 41 H 0.000000 42 H 6.624708 0.000000 43 H 7.162382 1.779104 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641674 0.0618212 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.0419743599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.0078889477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-129276.chk" B after Tr= 0.000987 0.000002 -0.000094 Rot= 1.000000 -0.000004 0.000016 -0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2462 1720. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2676 610. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300221 A.U. after 8 cycles NFock= 8 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 -0.000020242 -0.000040347 -0.000007664 2 9 -0.000003628 -0.000017452 -0.000003331 3 9 -0.000006655 -0.000001480 0.000027407 4 8 0.000016721 -0.000060452 -0.000106584 5 1 -0.000025537 0.000022067 0.000098139 6 7 0.000019764 0.000007692 -0.000057270 7 7 0.000046249 0.000017921 -0.000018307 8 7 0.000032023 0.000021532 0.000011325 9 7 -0.000009892 0.000015926 0.000012696 10 7 -0.000004218 0.000015122 0.000014771 11 6 -0.000044004 -0.000037297 0.000005671 12 6 -0.000034284 -0.000013851 0.000047076 13 6 -0.000008681 -0.000005620 -0.000013389 14 6 0.000043865 0.000094251 -0.000010646 15 6 -0.000034917 -0.000063728 0.000106942 16 6 -0.000011088 0.000044563 -0.000001161 17 6 0.000009627 -0.000034386 -0.000028063 18 6 -0.000005651 0.000063376 0.000027769 19 6 0.000012961 -0.000081808 -0.000046141 20 6 0.000002984 0.000081132 -0.000020370 21 6 -0.000023242 -0.000002154 -0.000050017 22 6 0.000009350 -0.000004590 0.000022726 23 6 0.000023816 0.000014417 -0.000016488 24 6 -0.000001331 -0.000003142 0.000004875 25 6 0.000001851 0.000022318 -0.000005011 26 6 0.000012049 -0.000013454 -0.000026326 27 6 -0.000013201 0.000023042 0.000043647 28 6 0.000003936 -0.000013862 -0.000019516 29 6 -0.000006867 0.000027137 0.000026066 30 6 -0.000001832 -0.000035170 -0.000014330 31 6 -0.000001099 -0.000022552 -0.000003951 32 1 0.000002448 -0.000001105 -0.000003709 33 1 0.000000930 -0.000004817 0.000012282 34 1 0.000000994 -0.000001378 0.000001159 35 1 0.000012688 -0.000009089 0.000013472 36 1 0.000003047 -0.000000341 -0.000006949 37 1 0.000004774 0.000004096 -0.000005895 38 1 0.000002619 0.000006731 0.000001120 39 1 0.000004018 0.000005147 -0.000005127 40 1 -0.000002650 -0.000011141 -0.000001113 41 1 -0.000001019 -0.000002623 -0.000004530 42 1 -0.000000792 -0.000003494 0.000009054 43 1 -0.000005883 -0.000001135 -0.000010309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106942 RMS 0.000029527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103637 RMS 0.000014355 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= -3.05D-07 DEPred=-3.60D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 6.12D-03 DXMaxT set to 1.79D-01 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00902 0.01066 0.01090 0.01162 Eigenvalues --- 0.01459 0.01584 0.01611 0.01618 0.01698 Eigenvalues --- 0.01787 0.01849 0.01875 0.02042 0.02070 Eigenvalues --- 0.02099 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02214 0.02217 0.02269 Eigenvalues --- 0.02324 0.02381 0.02469 0.02490 0.02516 Eigenvalues --- 0.02539 0.02574 0.02591 0.02704 0.02900 Eigenvalues --- 0.04480 0.04870 0.05142 0.05603 0.06014 Eigenvalues --- 0.06527 0.09170 0.09307 0.11195 0.12282 Eigenvalues --- 0.13092 0.15730 0.15858 0.15990 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16025 0.16076 Eigenvalues --- 0.17075 0.17517 0.17664 0.20333 0.20878 Eigenvalues --- 0.21965 0.22225 0.22981 0.23075 0.23326 Eigenvalues --- 0.23882 0.24038 0.24224 0.24493 0.24687 Eigenvalues --- 0.24943 0.24998 0.24999 0.25319 0.25611 Eigenvalues --- 0.26876 0.30042 0.30184 0.30645 0.31973 Eigenvalues --- 0.32752 0.33314 0.33890 0.34401 0.34913 Eigenvalues --- 0.35002 0.35147 0.35196 0.35309 0.35381 Eigenvalues --- 0.35397 0.35431 0.35538 0.35655 0.35736 Eigenvalues --- 0.35917 0.35957 0.36141 0.36644 0.40272 Eigenvalues --- 0.41940 0.42537 0.45765 0.45983 0.46270 Eigenvalues --- 0.46727 0.47612 0.47948 0.49046 0.49355 Eigenvalues --- 0.50083 0.51298 0.52126 0.53376 0.54339 Eigenvalues --- 0.55410 0.56736 0.57237 0.60035 0.60516 Eigenvalues --- 0.63470 0.64873 1.28349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.85519549D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15639 0.04231 0.23897 -0.48426 -0.11882 RFO-DIIS coefs: 0.05064 0.01156 0.05889 0.04432 Iteration 1 RMS(Cart)= 0.00071699 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29374 0.00002 0.00002 0.00007 0.00009 3.29383 R2 3.24136 -0.00001 0.00006 -0.00006 0.00000 3.24136 R3 2.53377 0.00001 -0.00027 0.00016 -0.00010 2.53367 R4 2.55354 -0.00002 0.00027 -0.00017 0.00010 2.55364 R5 1.84798 -0.00010 0.00029 -0.00035 -0.00006 1.84792 R6 2.60226 0.00004 0.00009 0.00003 0.00012 2.60238 R7 2.55853 0.00003 -0.00005 0.00008 0.00003 2.55856 R8 2.49618 0.00006 -0.00018 0.00017 -0.00001 2.49617 R9 2.56004 0.00000 0.00026 -0.00016 0.00010 2.56014 R10 2.49710 -0.00001 -0.00005 0.00002 -0.00004 2.49706 R11 2.53581 -0.00004 0.00014 -0.00013 0.00001 2.53582 R12 2.74481 0.00000 -0.00004 0.00002 -0.00002 2.74479 R13 2.45855 0.00002 -0.00011 0.00009 -0.00002 2.45853 R14 2.60127 -0.00001 0.00011 -0.00007 0.00003 2.60130 R15 2.19114 0.00002 -0.00002 0.00003 0.00001 2.19115 R16 2.04113 0.00000 0.00001 -0.00002 -0.00001 2.04112 R17 2.04010 -0.00000 0.00000 -0.00002 -0.00001 2.04008 R18 2.86809 0.00001 0.00011 -0.00005 0.00005 2.86814 R19 2.05383 -0.00000 0.00003 -0.00004 -0.00001 2.05382 R20 2.06628 -0.00001 0.00001 -0.00004 -0.00003 2.06626 R21 2.95382 0.00000 -0.00025 0.00021 -0.00004 2.95378 R22 2.78251 0.00000 -0.00003 0.00001 -0.00001 2.78250 R23 2.80375 -0.00001 -0.00004 -0.00000 -0.00005 2.80370 R24 2.78408 0.00003 0.00005 0.00003 0.00008 2.78416 R25 2.98819 -0.00004 -0.00009 -0.00008 -0.00018 2.98801 R26 2.54323 -0.00002 0.00010 -0.00008 0.00002 2.54325 R27 2.04468 0.00000 0.00002 -0.00002 -0.00000 2.04467 R28 2.74540 0.00003 -0.00000 0.00004 0.00004 2.74544 R29 2.54324 -0.00001 -0.00008 0.00005 -0.00003 2.54321 R30 2.05620 -0.00001 0.00006 -0.00006 -0.00001 2.05619 R31 2.51684 -0.00005 -0.00017 0.00006 -0.00011 2.51673 R32 2.79089 0.00002 0.00001 0.00003 0.00004 2.79094 R33 2.05081 -0.00000 0.00001 -0.00002 -0.00001 2.05080 R34 2.58371 0.00000 -0.00002 0.00002 -0.00001 2.58371 R35 2.04100 -0.00001 0.00003 -0.00005 -0.00002 2.04097 R36 2.78877 0.00001 -0.00007 0.00007 -0.00001 2.78876 R37 2.64561 0.00000 -0.00001 0.00002 0.00000 2.64562 R38 2.64478 -0.00002 0.00011 -0.00009 0.00002 2.64481 R39 2.61813 0.00004 -0.00010 0.00011 0.00001 2.61814 R40 2.04956 -0.00001 0.00003 -0.00005 -0.00002 2.04954 R41 2.64429 -0.00002 0.00007 -0.00006 0.00000 2.64429 R42 2.04861 -0.00001 0.00003 -0.00005 -0.00002 2.04859 R43 2.64323 -0.00000 0.00004 -0.00002 0.00002 2.64325 R44 2.71331 0.00001 -0.00009 0.00005 -0.00003 2.71328 R45 2.61922 0.00003 -0.00012 0.00011 -0.00002 2.61920 R46 2.04879 -0.00001 0.00005 -0.00006 -0.00001 2.04877 R47 2.04736 0.00000 -0.00001 -0.00000 -0.00002 2.04734 A1 1.55273 -0.00002 0.00010 -0.00013 -0.00003 1.55269 A2 1.86613 0.00001 -0.00037 0.00036 -0.00001 1.86612 A3 1.79346 -0.00002 0.00029 -0.00023 0.00006 1.79351 A4 1.79235 0.00004 0.00014 -0.00003 0.00011 1.79246 A5 1.90859 -0.00002 -0.00015 0.00004 -0.00011 1.90849 A6 2.09517 -0.00000 -0.00016 0.00009 -0.00007 2.09511 A7 2.27921 0.00002 0.00032 -0.00014 0.00018 2.27939 A8 1.95061 -0.00001 0.00005 -0.00006 -0.00001 1.95060 A9 2.00241 -0.00002 -0.00021 0.00011 -0.00010 2.00231 A10 2.15731 0.00001 0.00010 -0.00005 0.00005 2.15736 A11 2.12346 0.00001 0.00010 -0.00005 0.00005 2.12351 A12 1.92793 0.00002 -0.00008 0.00011 0.00003 1.92797 A13 2.21095 0.00000 0.00002 0.00003 0.00005 2.21101 A14 2.14428 -0.00002 0.00005 -0.00014 -0.00009 2.14419 A15 1.92801 0.00002 0.00002 0.00003 0.00005 1.92805 A16 1.88664 0.00001 0.00008 0.00002 0.00010 1.88674 A17 1.90449 -0.00002 0.00001 -0.00007 -0.00006 1.90443 A18 1.95755 -0.00002 0.00027 -0.00020 0.00007 1.95761 A19 1.87778 0.00000 -0.00031 0.00018 -0.00013 1.87765 A20 1.90891 0.00000 -0.00007 0.00004 -0.00003 1.90888 A21 1.97407 -0.00002 -0.00030 0.00011 -0.00018 1.97389 A22 2.01330 -0.00000 -0.00000 -0.00001 -0.00001 2.01329 A23 2.00454 -0.00000 -0.00008 0.00002 -0.00006 2.00449 A24 2.11708 0.00002 0.00017 0.00001 0.00018 2.11726 A25 2.10683 0.00002 0.00037 -0.00015 0.00021 2.10704 A26 2.03370 0.00002 -0.00016 0.00006 -0.00010 2.03360 A27 2.16557 -0.00002 -0.00010 -0.00007 -0.00017 2.16540 A28 1.94392 -0.00001 0.00011 -0.00008 0.00003 1.94396 A29 2.07595 0.00001 -0.00004 0.00018 0.00014 2.07610 A30 2.09308 -0.00000 0.00009 -0.00001 0.00008 2.09315 A31 2.10021 0.00002 0.00010 0.00003 0.00013 2.10034 A32 2.08057 -0.00001 0.00000 -0.00005 -0.00005 2.08052 A33 2.10227 -0.00001 -0.00010 0.00002 -0.00008 2.10219 A34 2.11168 -0.00001 0.00017 -0.00014 0.00003 2.11171 A35 2.07626 0.00002 0.00002 0.00006 0.00008 2.07635 A36 2.07918 -0.00001 -0.00019 0.00004 -0.00015 2.07903 A37 2.02143 -0.00002 0.00006 -0.00010 -0.00005 2.02139 A38 2.06839 0.00001 -0.00011 0.00010 -0.00001 2.06838 A39 2.17470 0.00000 0.00005 -0.00003 0.00003 2.17472 A40 2.15044 0.00003 0.00014 -0.00002 0.00011 2.15056 A41 2.06653 -0.00000 -0.00014 0.00006 -0.00008 2.06645 A42 2.12530 0.00002 0.00016 -0.00008 0.00008 2.12539 A43 2.08354 -0.00002 -0.00002 0.00003 0.00002 2.08356 A44 2.19197 0.00001 -0.00011 0.00012 0.00001 2.19198 A45 2.03111 -0.00002 0.00002 -0.00006 -0.00004 2.03106 A46 2.13824 -0.00001 -0.00004 0.00005 0.00000 2.13824 A47 1.93219 -0.00000 0.00013 -0.00014 -0.00001 1.93218 A48 1.94097 0.00000 0.00005 -0.00004 0.00001 1.94098 A49 1.99257 0.00001 -0.00007 0.00009 0.00002 1.99258 A50 2.19648 0.00000 -0.00011 0.00007 -0.00004 2.19644 A51 2.09406 -0.00001 0.00018 -0.00015 0.00002 2.09408 A52 1.93275 0.00003 -0.00012 0.00015 0.00003 1.93278 A53 2.10362 -0.00002 0.00025 -0.00020 0.00005 2.10367 A54 2.24676 -0.00001 -0.00013 0.00004 -0.00009 2.24667 A55 1.99606 -0.00001 0.00005 -0.00006 -0.00001 1.99605 A56 2.07684 -0.00000 0.00001 -0.00001 -0.00000 2.07684 A57 2.21024 0.00001 -0.00006 0.00007 0.00001 2.21025 A58 2.12014 0.00001 -0.00002 0.00003 0.00001 2.12014 A59 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A60 2.07612 -0.00001 0.00002 -0.00003 -0.00001 2.07611 A61 2.10816 0.00000 -0.00000 0.00001 0.00001 2.10817 A62 2.10081 -0.00000 -0.00002 0.00001 -0.00001 2.10080 A63 2.07414 -0.00000 0.00002 -0.00002 -0.00000 2.07414 A64 2.08989 -0.00000 0.00003 -0.00003 -0.00000 2.08989 A65 2.10081 0.00000 -0.00001 0.00001 -0.00000 2.10081 A66 2.09246 -0.00000 -0.00002 0.00002 0.00000 2.09247 A67 2.09417 0.00000 -0.00006 0.00006 -0.00000 2.09417 A68 2.09335 -0.00001 0.00002 -0.00002 -0.00000 2.09335 A69 2.09566 0.00000 0.00004 -0.00004 0.00001 2.09567 A70 2.09088 -0.00000 0.00007 -0.00007 0.00000 2.09089 A71 2.09206 0.00000 -0.00006 0.00005 -0.00001 2.09205 A72 2.10024 0.00000 -0.00001 0.00002 0.00001 2.10025 A73 2.10711 0.00001 -0.00006 0.00007 0.00001 2.10712 A74 2.07698 -0.00001 0.00004 -0.00005 -0.00001 2.07697 A75 2.09909 0.00000 0.00002 -0.00001 0.00001 2.09910 A76 3.14066 0.00002 -0.00012 0.00013 0.00001 3.14067 A77 3.14173 -0.00000 -0.00002 -0.00004 -0.00006 3.14167 D1 0.00940 -0.00001 -0.00009 -0.00005 -0.00013 0.00927 D2 3.13700 -0.00000 -0.00024 0.00019 -0.00005 3.13695 D3 -0.01031 0.00001 0.00010 0.00003 0.00012 -0.01019 D4 3.12050 -0.00000 0.00002 -0.00006 -0.00004 3.12046 D5 -0.84318 -0.00000 -0.00010 0.00007 -0.00003 -0.84322 D6 1.70170 0.00001 -0.00024 0.00025 0.00001 1.70172 D7 2.92582 -0.00001 -0.00024 0.00015 -0.00008 2.92574 D8 -0.00831 -0.00001 -0.00010 -0.00010 -0.00019 -0.00851 D9 3.13374 0.00000 -0.00000 0.00007 0.00006 3.13381 D10 0.00781 0.00000 0.00008 -0.00004 0.00004 0.00785 D11 -3.12694 -0.00000 0.00017 -0.00014 0.00003 -3.12691 D12 -0.00005 -0.00001 -0.00002 -0.00021 -0.00023 -0.00027 D13 3.12166 -0.00000 0.00031 -0.00032 -0.00001 3.12166 D14 0.00530 0.00001 0.00007 0.00019 0.00026 0.00556 D15 -3.13675 -0.00000 -0.00002 0.00003 0.00001 -3.13674 D16 -0.00518 0.00000 -0.00004 0.00016 0.00012 -0.00506 D17 3.12988 0.00001 -0.00013 0.00025 0.00013 3.13001 D18 -3.12411 -0.00000 -0.00041 0.00029 -0.00012 -3.12424 D19 0.01095 0.00000 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0.00042 -0.00019 0.00023 2.86424 D38 1.55941 -0.00000 0.00014 -0.00002 0.00012 1.55953 D39 -0.03788 -0.00001 -0.00013 -0.00019 -0.00032 -0.03820 D40 -2.58686 -0.00000 0.00012 0.00001 0.00012 -2.58674 D41 2.45410 -0.00002 -0.00045 0.00004 -0.00041 2.45369 D42 -0.09487 -0.00000 -0.00021 0.00024 0.00003 -0.09484 D43 0.07523 0.00000 -0.00010 0.00013 0.00003 0.07526 D44 2.66473 -0.00000 -0.00016 0.00014 -0.00001 2.66472 D45 -2.38732 0.00001 0.00003 0.00011 0.00014 -2.38718 D46 0.20219 0.00000 -0.00003 0.00013 0.00010 0.20229 D47 -2.91983 0.00002 0.00069 0.00017 0.00086 -2.91896 D48 0.23941 0.00001 0.00095 -0.00017 0.00078 0.24020 D49 -0.29814 -0.00000 0.00042 -0.00001 0.00041 -0.29774 D50 2.86109 -0.00000 0.00068 -0.00035 0.00033 2.86143 D51 2.24938 -0.00000 0.00070 0.00011 0.00082 2.25020 D52 -0.87456 -0.00000 0.00096 -0.00023 0.00074 -0.87382 D53 0.10192 -0.00001 -0.00103 -0.00016 -0.00119 0.10072 D54 3.11199 -0.00001 -0.00097 -0.00008 -0.00105 3.11094 D55 -2.47318 -0.00001 -0.00072 -0.00001 -0.00073 -2.47391 D56 0.53690 -0.00000 -0.00066 0.00007 -0.00059 0.53631 D57 1.26905 -0.00001 -0.00096 -0.00021 -0.00117 1.26788 D58 -2.00406 -0.00001 -0.00090 -0.00013 -0.00103 -2.00509 D59 -0.21059 -0.00000 -0.00001 -0.00021 -0.00022 -0.21081 D60 -2.55617 0.00000 -0.00021 -0.00002 -0.00023 -2.55640 D61 2.28575 -0.00000 0.00030 -0.00009 0.00022 2.28597 D62 -0.05982 0.00000 0.00010 0.00010 0.00020 -0.05962 D63 3.13626 -0.00000 -0.00020 0.00006 -0.00014 3.13612 D64 -0.19897 -0.00000 -0.00019 -0.00013 -0.00031 -0.19928 D65 -0.02320 0.00000 -0.00046 0.00040 -0.00006 -0.02326 D66 2.92475 0.00000 -0.00045 0.00022 -0.00023 2.92452 D67 -2.82572 0.00000 0.00017 -0.00000 0.00016 -2.82556 D68 0.51265 0.00001 0.00016 0.00015 0.00031 0.51297 D69 0.50554 0.00001 0.00014 0.00020 0.00034 0.50588 D70 -2.43927 0.00001 0.00013 0.00036 0.00049 -2.43878 D71 -0.27049 -0.00001 -0.00043 -0.00013 -0.00056 -0.27106 D72 2.66083 -0.00002 -0.00044 -0.00029 -0.00073 2.66010 D73 2.74390 0.00002 0.00072 0.00011 0.00083 2.74473 D74 -0.26159 0.00001 0.00069 0.00001 0.00069 -0.26089 D75 -0.08879 -0.00001 0.00051 -0.00005 0.00046 -0.08833 D76 3.03806 -0.00000 0.00035 0.00020 0.00056 3.03862 D77 1.23892 0.00001 0.00034 0.00017 0.00051 1.23943 D78 -1.91741 0.00001 0.00018 0.00042 0.00060 -1.91681 D79 -2.70214 0.00000 0.00058 -0.00006 0.00052 -2.70162 D80 0.42472 0.00001 0.00041 0.00020 0.00061 0.42533 D81 0.00964 -0.00000 -0.00009 -0.00001 -0.00009 0.00954 D82 3.14039 -0.00001 0.00005 -0.00018 -0.00012 3.14027 D83 -3.12006 0.00000 -0.00000 0.00009 0.00009 -3.11997 D84 0.01070 0.00000 0.00014 -0.00008 0.00006 0.01076 D85 -2.95498 0.00000 0.00027 0.00007 0.00033 -2.95465 D86 0.18733 0.00000 0.00033 0.00000 0.00033 0.18766 D87 0.19790 0.00000 0.00012 0.00024 0.00036 0.19826 D88 -2.94298 0.00000 0.00018 0.00018 0.00036 -2.94262 D89 -3.13185 -0.00000 0.00011 -0.00008 0.00003 -3.13182 D90 0.02285 -0.00000 0.00015 -0.00010 0.00005 0.02291 D91 0.00903 0.00000 0.00005 -0.00002 0.00003 0.00906 D92 -3.11945 0.00000 0.00008 -0.00003 0.00005 -3.11940 D93 3.13374 0.00000 -0.00010 0.00008 -0.00002 3.13371 D94 -0.00721 0.00000 -0.00013 0.00012 -0.00002 -0.00723 D95 -0.00716 -0.00000 -0.00004 0.00001 -0.00003 -0.00718 D96 3.13508 0.00000 -0.00007 0.00005 -0.00002 3.13506 D97 -0.00470 -0.00000 -0.00000 -0.00001 -0.00002 -0.00472 D98 -3.13998 0.00000 -0.00001 0.00002 0.00000 -3.13998 D99 3.12398 -0.00000 -0.00004 0.00000 -0.00004 3.12394 D100 -0.01130 0.00000 -0.00005 0.00003 -0.00002 -0.01132 D101 -0.00160 0.00000 -0.00005 0.00004 -0.00000 -0.00161 D102 -3.13959 0.00000 -0.00007 0.00007 -0.00000 -3.13959 D103 3.13371 -0.00000 -0.00004 0.00001 -0.00002 3.13368 D104 -0.00428 0.00000 -0.00007 0.00004 -0.00002 -0.00430 D105 0.00344 -0.00000 0.00005 -0.00004 0.00001 0.00345 D106 -3.13982 0.00000 0.00002 -0.00001 0.00001 -3.13980 D107 3.14142 -0.00000 0.00008 -0.00007 0.00001 3.14143 D108 -0.00183 -0.00000 0.00005 -0.00004 0.00001 -0.00182 D109 0.00100 0.00000 -0.00001 0.00002 0.00001 0.00100 D110 -3.14125 -0.00000 0.00002 -0.00002 -0.00000 -3.14125 D111 -3.13892 -0.00000 0.00002 -0.00002 0.00000 -3.13892 D112 0.00202 -0.00000 0.00006 -0.00006 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003108 0.000006 NO RMS Displacement 0.000717 0.000004 NO Predicted change in Energy=-1.927610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.668781 5.270471 7.277964 2 9 0 -1.116507 8.031173 3.892328 3 9 0 3.889109 9.710119 3.945404 4 8 0 3.115272 5.648023 4.846902 5 1 0 3.310677 5.420028 3.916269 6 7 0 5.283947 7.423498 0.936712 7 7 0 4.418705 6.010633 2.463450 8 7 0 4.983261 7.079101 3.075857 9 7 0 2.047741 7.513873 8.465809 10 7 0 -0.475070 9.383852 15.406315 11 6 0 4.622535 6.268185 1.183533 12 6 0 5.487937 7.907565 2.148691 13 6 0 4.947541 7.190127 4.523649 14 6 0 3.542037 6.942966 5.040414 15 6 0 2.431545 8.037333 4.929198 16 6 0 1.068711 7.565154 4.581399 17 6 0 0.117519 8.444068 4.215331 18 6 0 0.357543 9.864584 4.403013 19 6 0 1.644673 10.253784 4.348054 20 6 0 2.667739 9.405791 4.437064 21 6 0 3.080268 7.566127 6.292015 22 6 0 2.301403 6.892992 7.351021 23 6 0 1.020730 5.485654 8.851440 24 6 0 1.321730 6.729320 9.333143 25 6 0 0.937162 7.281910 10.646377 26 6 0 0.397212 6.470283 11.651222 27 6 0 0.030363 7.006189 12.875037 28 6 0 0.205593 8.373641 13.114630 29 6 0 0.751066 9.193211 12.121023 30 6 0 1.112632 8.647176 10.899477 31 6 0 -0.170834 8.933061 14.382262 32 1 0 4.281462 5.597301 0.408787 33 1 0 5.979782 8.835655 2.398087 34 1 0 0.844776 6.508296 4.641544 35 1 0 -0.461861 10.487608 4.755655 36 1 0 3.713418 8.344762 6.705038 37 1 0 0.452760 4.697530 9.323404 38 1 0 0.270422 5.405722 11.487135 39 1 0 -0.385712 6.371121 13.648842 40 1 0 0.887508 10.252138 12.309360 41 1 0 1.536101 9.274873 10.124595 42 1 0 5.317202 8.175204 4.796017 43 1 0 5.598118 6.425895 4.957536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.180910 0.000000 3 F 5.978820 5.279949 0.000000 4 O 2.853935 4.949603 4.232275 0.000000 5 H 3.744220 5.139903 4.329008 0.977877 0.000000 6 N 7.610284 7.076068 4.028205 4.810930 4.097005 7 N 5.593698 6.063237 4.020306 2.740669 1.920214 8 N 5.649303 6.227377 2.979184 2.945160 2.501270 9 N 2.566601 5.585409 5.352401 4.209217 5.165028 10 N 9.358744 11.610903 12.268047 11.762150 12.730473 11 C 6.845596 6.586524 4.473562 4.009578 3.147727 12 C 6.917344 6.831853 3.005600 4.244456 3.748683 13 C 4.692718 6.154559 2.793744 2.416565 2.486259 14 C 3.363474 4.919789 2.996104 1.377118 1.906980 15 C 3.708643 3.696458 2.427047 2.486575 2.940949 16 C 3.591256 2.338198 3.600001 2.816788 3.173385 17 C 4.675238 1.340758 3.987560 4.147683 4.408005 18 C 5.575890 2.407284 3.564438 5.057815 5.358357 19 C 5.780861 3.573765 2.344182 4.860509 5.131004 20 C 5.115613 4.062859 1.351329 3.806451 4.070737 21 C 2.869569 4.856715 3.279864 2.401812 3.209828 22 C 1.743021 4.994008 4.696301 2.912549 3.871147 23 C 1.715255 5.969944 7.081164 4.522145 5.440963 24 C 2.544101 6.102645 6.671156 4.950995 5.917151 25 C 3.990910 7.099023 7.714481 6.406845 7.375265 26 C 4.709758 8.057801 9.059222 7.373109 8.331915 27 C 6.084764 9.113449 10.096509 8.707022 9.671395 28 C 6.770322 9.322879 9.971417 9.178810 10.147671 29 C 6.299628 8.517604 8.772414 8.430342 9.386507 30 C 4.982650 7.378933 7.562923 7.045506 8.000693 31 C 8.201817 10.571017 11.225638 10.607218 11.575808 32 H 7.356528 6.869997 5.438463 4.589056 3.643662 33 H 7.423508 7.296387 2.744047 4.935900 4.592984 34 H 3.026864 2.593666 4.472610 2.436677 2.791240 35 H 6.174155 2.684766 4.493543 6.018786 6.373145 36 H 3.736315 5.598021 3.083934 3.329091 4.061219 37 H 2.447610 6.562954 8.115259 5.294476 6.158474 38 H 4.437435 8.154610 9.407467 7.228041 8.158515 39 H 6.783839 9.923679 11.116641 9.500206 10.454227 40 H 7.123366 8.932815 8.902761 9.047048 9.983236 41 H 4.914891 6.886528 6.626348 6.595595 7.520124 42 H 5.282851 6.498462 2.262512 3.352272 3.520098 43 H 4.707344 6.985540 3.838131 2.604199 2.707100 6 7 8 9 10 6 N 0.000000 7 N 2.252945 0.000000 8 N 2.187456 1.354766 0.000000 9 N 8.195640 6.626426 6.152877 0.000000 10 N 15.696454 14.242380 13.680111 7.617875 0.000000 11 C 1.353933 1.321388 2.090120 7.823865 15.426616 12 C 1.320919 2.200155 1.341896 7.203882 14.611689 13 C 3.610228 2.432138 1.452482 4.904517 12.355143 14 C 4.483920 2.877245 2.440316 3.780501 11.381870 15 C 4.944991 3.759818 3.296109 3.595683 10.955889 16 C 5.574228 4.257311 4.222156 4.006217 11.084662 17 C 6.203457 5.243175 5.180441 4.759998 11.245999 18 C 6.499507 5.925190 5.560352 4.988879 11.045225 19 C 5.735163 5.408448 4.779463 4.962407 11.293149 20 C 4.798593 4.299783 3.553591 4.493833 11.410617 21 C 5.792738 4.343833 3.768587 2.407120 9.950629 22 C 7.093685 5.399063 5.050151 1.300996 8.876990 23 C 9.196367 7.254533 7.183180 2.305891 7.771728 24 C 9.310269 7.569706 7.258291 1.376547 6.867201 25 C 10.639182 8.983183 8.586316 2.458062 5.391620 26 C 11.814801 10.039862 9.743684 3.736332 4.832234 27 C 13.049824 11.342390 10.980002 4.875330 3.509432 28 C 13.228535 11.695373 11.192806 5.073878 2.595313 29 C 12.197037 10.809676 10.207642 4.226361 3.511822 30 C 10.869864 9.436527 8.868464 2.842806 4.834778 31 C 14.588223 13.102005 12.563306 6.476155 1.159507 32 H 2.149111 2.100314 3.130737 8.577783 16.182966 33 H 2.148020 3.228310 2.130237 7.350191 14.532021 34 H 5.854026 4.214823 4.461418 4.133197 11.220121 35 H 7.549000 7.008383 6.639954 5.376471 10.707708 36 H 6.048874 4.892510 4.047882 2.562259 9.712639 37 H 10.055241 8.031932 8.076457 3.348316 7.734616 38 H 11.854041 9.949928 9.785737 4.090425 5.633937 39 H 13.958897 12.178891 11.879189 5.838785 3.489018 40 H 12.516669 11.287234 10.587772 4.859744 3.493089 41 H 10.094114 8.812367 8.147947 2.472745 5.652720 42 H 3.931972 3.306589 2.066859 4.959245 12.148649 43 H 4.154629 2.789969 2.084573 5.108509 12.442271 11 12 13 14 15 11 C 0.000000 12 C 2.089980 0.000000 13 C 3.480227 2.539127 0.000000 14 C 4.061815 3.616495 1.517754 0.000000 15 C 4.686185 4.133955 2.685604 1.563074 0.000000 16 C 5.085006 5.056171 3.897346 2.591362 1.483655 17 C 5.849909 5.779292 4.999654 3.829020 2.455556 18 C 6.441218 5.935724 5.313695 4.368424 2.813751 19 C 5.896343 5.011249 4.508411 3.878256 2.422715 20 C 4.924558 3.928721 3.180277 2.682151 1.473316 21 C 5.491797 4.804225 2.599078 1.472435 1.581185 22 C 6.619362 6.184463 3.883861 2.623085 2.681731 23 C 8.507770 8.411208 6.087269 4.796318 4.887274 24 C 8.804777 8.388199 6.040703 4.837657 4.726237 25 C 10.205637 9.659796 7.319793 6.190886 5.957347 26 C 11.290116 10.875630 8.486811 7.335948 7.195816 27 C 12.582685 12.068640 9.693202 8.585870 8.364526 28 C 12.895480 12.180812 9.883913 8.852776 8.489362 29 C 11.965481 11.114775 8.907460 7.936507 7.475454 30 C 10.600877 9.811553 7.581604 6.567721 6.144565 31 C 14.292810 13.517898 11.244014 10.247732 9.845564 32 H 1.080115 3.133715 4.462381 4.879501 5.459859 33 H 3.147883 1.079566 2.879461 4.062852 4.431007 34 H 5.127081 5.452633 4.160706 2.761024 2.222281 35 H 7.510970 6.989490 6.339467 5.355070 3.795492 36 H 5.968726 4.909211 2.759475 2.182974 2.211633 37 H 9.279628 9.334550 7.032336 5.738434 5.863354 38 H 11.218242 10.985818 8.576112 7.390994 7.389342 39 H 13.434176 13.004379 10.601110 9.479412 9.313721 40 H 12.393802 11.397375 9.299305 8.416336 7.858512 41 H 9.925162 9.005642 6.881475 5.942261 5.415301 42 H 4.143588 2.666292 1.086835 2.174707 2.892017 43 H 3.901248 3.177592 1.093416 2.121721 3.553128 16 17 18 19 20 16 C 0.000000 17 C 1.345831 0.000000 18 C 2.413495 1.452825 0.000000 19 C 2.759512 2.371684 1.345808 0.000000 20 C 2.442471 2.734537 2.355558 1.331795 0.000000 21 C 2.640562 3.723073 4.032922 3.614335 2.644879 22 C 3.105179 4.124044 4.615159 4.554561 3.865165 23 C 4.749723 5.573285 6.277207 6.588235 6.129177 24 C 4.831326 5.530143 5.921630 6.113693 5.739932 25 C 6.073014 6.586409 6.781279 7.000105 6.786850 26 C 7.185545 7.698476 8.003710 8.319092 8.112741 27 C 8.377055 8.778702 8.947215 9.266191 9.160416 28 C 8.614793 8.900014 8.839585 9.080679 9.078967 29 C 7.719935 7.966339 7.757143 7.895720 7.922250 30 C 6.410212 6.760867 6.652539 6.766491 6.690040 31 C 9.973192 10.182768 10.036549 10.282300 10.353160 32 H 5.621824 6.319199 7.039935 6.644796 5.773709 33 H 5.522648 6.149946 6.057061 4.960508 3.930918 34 H 1.081995 2.111343 3.399846 3.841178 3.429356 35 H 3.303597 2.191732 1.088090 2.158308 3.326593 36 H 3.480245 4.374813 4.344084 3.671436 2.713472 37 H 5.575777 6.343607 7.135668 7.552928 7.137939 38 H 7.279397 7.882517 8.371011 8.738349 8.452880 39 H 9.260648 9.671685 9.911714 10.281157 10.168070 40 H 8.183770 8.329184 7.933560 7.997230 8.115329 41 H 5.819675 6.133679 5.871393 5.859905 5.800496 42 H 4.297429 5.238911 5.254205 4.243659 2.943272 43 H 4.685608 5.887347 6.292511 5.536599 4.211626 21 22 23 24 25 21 C 0.000000 22 C 1.476900 0.000000 23 C 3.888536 2.423216 0.000000 24 C 3.611255 2.217060 1.367239 0.000000 25 C 4.861497 3.587726 2.540732 1.475748 0.000000 26 C 6.092681 4.721901 3.032664 2.509048 1.399999 27 C 7.276787 5.973708 4.413863 3.780119 2.421824 28 C 7.447410 6.309035 5.213416 4.271908 2.796309 29 C 6.484591 5.517923 4.950643 3.764132 2.421215 30 C 5.125326 4.133023 3.768040 2.485015 1.399572 31 C 8.825547 7.727366 6.625288 5.707699 4.232114 32 H 6.319138 7.334443 9.051144 9.470248 10.900940 33 H 5.018123 6.468073 8.801163 8.615631 9.791651 34 H 2.973295 3.100165 4.335894 4.720957 6.055166 35 H 4.841707 5.224252 6.632727 6.185411 6.850866 36 H 1.085237 2.125727 4.475724 3.903429 4.936740 37 H 4.931731 3.482503 1.080037 2.209836 2.943455 38 H 6.289027 4.841931 2.741577 2.738037 2.161365 39 H 8.219730 6.866986 5.077126 4.654990 3.405045 40 H 6.944875 6.153705 5.890189 4.632133 3.404442 41 H 4.471346 3.735205 4.030472 2.674358 2.145433 42 H 2.759141 4.155377 6.491518 6.216099 7.362706 43 H 3.069289 4.100644 6.082682 6.125806 7.404066 26 27 28 29 30 26 C 0.000000 27 C 1.385459 0.000000 28 C 2.408538 1.399299 0.000000 29 C 2.785725 2.423018 1.398746 0.000000 30 C 2.411599 2.786931 2.409241 1.386022 0.000000 31 C 3.721093 2.454597 1.435806 2.455765 3.722742 32 H 11.926518 13.246289 13.629351 12.750323 11.375315 33 H 11.062575 12.186427 12.181913 11.045488 9.797873 34 H 7.024055 8.288641 8.699497 7.947336 6.618783 35 H 8.026565 8.847989 8.647936 7.575968 6.603996 36 H 6.243046 7.309279 7.306746 6.231235 4.944579 37 H 2.926512 4.257044 5.286613 5.303471 4.303388 38 H 1.084569 2.131993 3.385482 3.870130 3.400248 39 H 2.147857 1.084069 2.155252 3.404510 3.870978 40 H 3.869879 3.404537 2.154580 1.084165 2.148104 41 H 3.390189 3.870284 3.394521 2.146782 1.083407 42 H 8.608536 9.725627 9.765616 8.691470 7.426533 43 H 8.476841 9.696570 9.970518 9.081162 7.769192 31 32 33 34 35 31 C 0.000000 32 H 15.040221 0.000000 33 H 13.470710 4.162757 0.000000 34 H 10.089229 5.527834 6.067783 0.000000 35 H 9.755658 8.081428 7.055625 4.189898 0.000000 36 H 8.623994 6.893039 4.891545 3.982427 5.081814 37 H 6.627265 9.743661 9.779165 5.035114 7.431411 38 H 4.584603 11.783672 11.268187 6.957563 8.466087 39 H 2.673502 14.059885 13.159519 9.091994 9.800002 40 H 2.675252 13.221575 11.232587 8.533087 7.676893 41 H 4.599803 10.745160 8.924021 6.180270 5.855604 42 H 11.071991 5.192892 2.573961 4.775463 6.224662 43 H 11.331026 4.807418 3.536013 4.764547 7.298055 36 37 38 39 40 36 H 0.000000 37 H 5.548877 0.000000 38 H 6.584879 2.283969 0.000000 39 H 8.301478 4.713105 2.456722 0.000000 40 H 6.559899 6.321282 4.954250 4.298557 0.000000 41 H 4.159229 4.771541 4.292876 4.954337 2.479701 42 H 2.499047 7.500283 8.826726 10.684122 8.965833 43 H 3.207477 6.965828 8.488861 10.552158 9.533063 41 42 43 41 H 0.000000 42 H 6.625689 0.000000 43 H 7.163460 1.779068 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3238013 0.0641680 0.0618183 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.0173844010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9832997822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000091 0.000329 -0.000250 Rot= 1.000000 -0.000008 0.000012 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2031 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1277 227. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300241 A.U. after 8 cycles NFock= 8 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 -0.000006921 -0.000024303 0.000001294 2 9 -0.000036448 -0.000028883 -0.000009083 3 9 -0.000034983 -0.000002973 0.000023767 4 8 0.000013024 -0.000015980 -0.000089325 5 1 -0.000013133 0.000004644 0.000078421 6 7 0.000010013 0.000022747 -0.000075266 7 7 -0.000009343 0.000017138 0.000032415 8 7 0.000027048 -0.000039258 -0.000048188 9 7 -0.000008274 0.000007630 0.000021601 10 7 0.000000451 0.000009861 0.000005607 11 6 0.000012216 -0.000005064 0.000044613 12 6 -0.000037170 -0.000004873 0.000058876 13 6 -0.000014060 0.000001622 0.000004794 14 6 0.000052728 0.000031509 -0.000023313 15 6 -0.000044551 -0.000026949 0.000082293 16 6 -0.000023604 0.000031941 -0.000006323 17 6 0.000057641 0.000000183 -0.000003326 18 6 -0.000018365 0.000023264 0.000009272 19 6 0.000001428 -0.000029809 -0.000028854 20 6 0.000049068 0.000042039 -0.000019557 21 6 -0.000016656 -0.000004961 -0.000033266 22 6 0.000000488 -0.000014937 0.000003073 23 6 0.000015206 0.000024882 -0.000013629 24 6 0.000006469 0.000000835 -0.000003852 25 6 0.000002253 0.000029192 0.000003843 26 6 0.000013288 -0.000005791 -0.000027451 27 6 -0.000008401 0.000029817 0.000036911 28 6 0.000009534 -0.000019879 -0.000033414 29 6 -0.000011104 0.000020554 0.000034800 30 6 -0.000003365 -0.000049118 -0.000019496 31 6 -0.000010000 -0.000011267 0.000014709 32 1 0.000000870 0.000000151 -0.000004235 33 1 0.000004848 0.000001803 0.000003592 34 1 0.000001370 -0.000005303 -0.000001858 35 1 0.000011171 -0.000002018 0.000009247 36 1 0.000005400 0.000006371 -0.000005542 37 1 0.000001156 -0.000006138 -0.000005651 38 1 0.000001207 -0.000001518 -0.000000756 39 1 0.000001516 0.000001908 -0.000000716 40 1 -0.000002021 -0.000006148 -0.000000673 41 1 0.000001540 0.000001635 -0.000008120 42 1 -0.000004459 0.000000080 0.000001955 43 1 0.000002924 -0.000004636 -0.000009190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089325 RMS 0.000024896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078334 RMS 0.000012056 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.02D-07 DEPred=-1.93D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.61D-03 DXMaxT set to 1.79D-01 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00765 0.01064 0.01090 0.01158 Eigenvalues --- 0.01460 0.01488 0.01613 0.01641 0.01714 Eigenvalues --- 0.01787 0.01840 0.01875 0.02026 0.02080 Eigenvalues --- 0.02099 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02214 0.02217 0.02292 Eigenvalues --- 0.02366 0.02386 0.02467 0.02503 0.02538 Eigenvalues --- 0.02555 0.02578 0.02626 0.02750 0.02890 Eigenvalues --- 0.04484 0.04883 0.05189 0.05709 0.05743 Eigenvalues --- 0.06532 0.09168 0.09320 0.10984 0.12502 Eigenvalues --- 0.13055 0.15775 0.15923 0.15986 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16024 0.16085 Eigenvalues --- 0.16983 0.17306 0.17716 0.20258 0.20889 Eigenvalues --- 0.22017 0.22456 0.22957 0.23140 0.23347 Eigenvalues --- 0.23879 0.23963 0.24281 0.24555 0.24736 Eigenvalues --- 0.24994 0.24999 0.25109 0.25529 0.26099 Eigenvalues --- 0.27110 0.30071 0.30503 0.30727 0.32017 Eigenvalues --- 0.33305 0.33737 0.34221 0.34408 0.34938 Eigenvalues --- 0.34982 0.35166 0.35242 0.35346 0.35389 Eigenvalues --- 0.35420 0.35431 0.35468 0.35690 0.35729 Eigenvalues --- 0.35939 0.35992 0.36150 0.36589 0.40417 Eigenvalues --- 0.41941 0.42538 0.45774 0.45922 0.46325 Eigenvalues --- 0.46771 0.47883 0.48569 0.49375 0.49463 Eigenvalues --- 0.50077 0.51289 0.51955 0.53386 0.54337 Eigenvalues --- 0.55463 0.56625 0.57738 0.59759 0.62825 Eigenvalues --- 0.64013 0.67724 1.28299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.51326062D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71378 -0.48584 -0.10348 -0.08451 -0.10598 RFO-DIIS coefs: 0.00142 0.06462 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087892 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29383 0.00001 0.00010 -0.00002 0.00008 3.29391 R2 3.24136 -0.00001 -0.00001 0.00000 -0.00001 3.24135 R3 2.53367 0.00004 -0.00014 0.00009 -0.00005 2.53362 R4 2.55364 -0.00004 0.00013 -0.00007 0.00005 2.55370 R5 1.84792 -0.00008 -0.00012 -0.00000 -0.00012 1.84780 R6 2.60238 0.00001 0.00014 -0.00004 0.00010 2.60248 R7 2.55856 0.00002 0.00006 -0.00000 0.00006 2.55862 R8 2.49617 0.00003 -0.00002 0.00003 0.00001 2.49618 R9 2.56014 -0.00004 0.00014 -0.00009 0.00004 2.56018 R10 2.49706 -0.00000 -0.00006 0.00002 -0.00003 2.49703 R11 2.53582 -0.00003 0.00002 -0.00003 -0.00001 2.53581 R12 2.74479 -0.00001 0.00001 -0.00005 -0.00004 2.74476 R13 2.45853 0.00002 -0.00003 0.00002 -0.00001 2.45851 R14 2.60130 -0.00002 0.00010 -0.00008 0.00003 2.60133 R15 2.19115 0.00001 0.00002 -0.00001 0.00001 2.19116 R16 2.04112 0.00000 -0.00005 0.00004 -0.00000 2.04112 R17 2.04008 0.00000 -0.00005 0.00005 -0.00001 2.04008 R18 2.86814 -0.00002 0.00008 -0.00007 0.00001 2.86815 R19 2.05382 -0.00000 -0.00004 0.00002 -0.00002 2.05380 R20 2.06626 0.00000 -0.00009 0.00006 -0.00002 2.06624 R21 2.95378 0.00002 -0.00010 0.00016 0.00006 2.95384 R22 2.78250 0.00000 -0.00006 0.00003 -0.00003 2.78247 R23 2.80370 0.00000 -0.00010 0.00003 -0.00006 2.80364 R24 2.78416 0.00003 0.00004 0.00006 0.00010 2.78426 R25 2.98801 -0.00002 -0.00020 -0.00003 -0.00022 2.98778 R26 2.54325 -0.00002 0.00005 -0.00004 0.00001 2.54326 R27 2.04467 0.00000 -0.00003 0.00003 0.00001 2.04468 R28 2.74544 0.00001 0.00003 -0.00002 0.00002 2.74546 R29 2.54321 -0.00000 -0.00001 0.00000 -0.00001 2.54320 R30 2.05619 -0.00001 -0.00003 0.00001 -0.00001 2.05618 R31 2.51673 -0.00001 -0.00011 0.00002 -0.00009 2.51664 R32 2.79094 0.00001 0.00004 0.00000 0.00004 2.79098 R33 2.05080 0.00001 -0.00005 0.00005 -0.00000 2.05080 R34 2.58371 -0.00000 -0.00001 -0.00000 -0.00001 2.58369 R35 2.04097 0.00000 -0.00006 0.00005 -0.00001 2.04096 R36 2.78876 0.00001 -0.00002 0.00002 -0.00001 2.78875 R37 2.64562 -0.00000 0.00003 -0.00003 -0.00000 2.64561 R38 2.64481 -0.00003 0.00009 -0.00009 -0.00000 2.64480 R39 2.61814 0.00003 -0.00005 0.00007 0.00003 2.61816 R40 2.04954 0.00000 -0.00007 0.00005 -0.00001 2.04952 R41 2.64429 -0.00002 0.00005 -0.00006 -0.00001 2.64428 R42 2.04859 -0.00000 -0.00005 0.00003 -0.00002 2.04858 R43 2.64325 -0.00001 0.00005 -0.00004 0.00001 2.64326 R44 2.71328 0.00002 -0.00009 0.00008 -0.00001 2.71327 R45 2.61920 0.00003 -0.00008 0.00009 0.00001 2.61921 R46 2.04877 -0.00001 -0.00004 0.00002 -0.00002 2.04876 R47 2.04734 0.00001 -0.00006 0.00005 -0.00000 2.04734 A1 1.55269 -0.00002 0.00005 -0.00008 -0.00003 1.55267 A2 1.86612 0.00002 -0.00009 0.00014 0.00005 1.86616 A3 1.79351 -0.00004 0.00010 -0.00011 -0.00002 1.79349 A4 1.79246 -0.00001 0.00010 -0.00009 0.00001 1.79246 A5 1.90849 0.00003 -0.00007 0.00007 -0.00001 1.90848 A6 2.09511 -0.00002 -0.00012 0.00001 -0.00011 2.09500 A7 2.27939 -0.00001 0.00020 -0.00009 0.00012 2.27950 A8 1.95060 -0.00000 -0.00001 0.00000 -0.00001 1.95058 A9 2.00231 0.00002 -0.00011 0.00011 0.00000 2.00232 A10 2.15736 -0.00001 0.00009 -0.00010 -0.00001 2.15736 A11 2.12351 -0.00001 0.00002 -0.00002 0.00000 2.12351 A12 1.92797 0.00001 -0.00001 0.00003 0.00002 1.92798 A13 2.21101 -0.00000 0.00011 -0.00006 0.00005 2.21105 A14 2.14419 -0.00001 -0.00009 0.00003 -0.00006 2.14413 A15 1.92805 -0.00001 0.00004 -0.00008 -0.00004 1.92802 A16 1.88674 0.00001 0.00009 0.00001 0.00010 1.88684 A17 1.90443 -0.00001 0.00004 -0.00010 -0.00007 1.90436 A18 1.95761 -0.00001 0.00014 -0.00006 0.00008 1.95769 A19 1.87765 0.00001 -0.00024 0.00016 -0.00009 1.87756 A20 1.90888 0.00000 -0.00006 0.00007 0.00001 1.90889 A21 1.97389 -0.00001 -0.00018 0.00000 -0.00018 1.97371 A22 2.01329 -0.00000 -0.00007 0.00004 -0.00003 2.01326 A23 2.00449 0.00000 -0.00008 0.00002 -0.00007 2.00442 A24 2.11726 0.00002 0.00018 0.00003 0.00021 2.11747 A25 2.10704 0.00001 0.00029 -0.00006 0.00023 2.10727 A26 2.03360 0.00001 -0.00012 -0.00001 -0.00013 2.03347 A27 2.16540 -0.00001 -0.00017 -0.00005 -0.00022 2.16518 A28 1.94396 -0.00001 0.00005 -0.00000 0.00004 1.94400 A29 2.07610 0.00001 0.00011 0.00008 0.00019 2.07629 A30 2.09315 -0.00000 0.00011 -0.00001 0.00010 2.09325 A31 2.10034 0.00001 0.00016 -0.00003 0.00014 2.10047 A32 2.08052 -0.00001 -0.00008 0.00003 -0.00006 2.08047 A33 2.10219 -0.00000 -0.00008 0.00000 -0.00008 2.10211 A34 2.11171 -0.00002 0.00008 -0.00009 -0.00001 2.11170 A35 2.07635 0.00002 0.00008 0.00003 0.00011 2.07646 A36 2.07903 0.00000 -0.00018 0.00005 -0.00013 2.07890 A37 2.02139 -0.00001 -0.00005 0.00001 -0.00004 2.02135 A38 2.06838 0.00001 -0.00003 0.00005 0.00002 2.06840 A39 2.17472 -0.00000 0.00007 -0.00008 -0.00001 2.17471 A40 2.15056 0.00001 0.00012 -0.00002 0.00010 2.15066 A41 2.06645 0.00001 -0.00014 0.00005 -0.00008 2.06637 A42 2.12539 0.00000 0.00011 -0.00006 0.00005 2.12544 A43 2.08356 -0.00001 0.00004 0.00000 0.00004 2.08360 A44 2.19198 0.00001 -0.00005 0.00007 0.00002 2.19200 A45 2.03106 -0.00001 -0.00007 -0.00001 -0.00008 2.03098 A46 2.13824 -0.00001 -0.00005 0.00003 -0.00002 2.13822 A47 1.93218 -0.00000 0.00006 -0.00010 -0.00003 1.93215 A48 1.94098 0.00000 0.00007 -0.00004 0.00004 1.94102 A49 1.99258 0.00001 -0.00004 0.00005 0.00001 1.99259 A50 2.19644 0.00001 -0.00009 0.00005 -0.00004 2.19640 A51 2.09408 -0.00002 0.00013 -0.00010 0.00003 2.09411 A52 1.93278 0.00002 -0.00005 0.00008 0.00003 1.93282 A53 2.10367 -0.00002 0.00013 -0.00010 0.00002 2.10369 A54 2.24667 -0.00000 -0.00008 0.00002 -0.00006 2.24661 A55 1.99605 -0.00001 0.00005 -0.00006 -0.00000 1.99605 A56 2.07684 -0.00000 0.00002 -0.00001 0.00000 2.07684 A57 2.21025 0.00001 -0.00007 0.00007 0.00000 2.21025 A58 2.12014 0.00001 -0.00005 0.00005 -0.00000 2.12014 A59 2.08693 -0.00000 0.00002 -0.00001 0.00000 2.08694 A60 2.07611 -0.00000 0.00003 -0.00003 -0.00000 2.07610 A61 2.10817 0.00000 -0.00001 0.00001 -0.00000 2.10817 A62 2.10080 -0.00000 0.00003 -0.00003 -0.00000 2.10080 A63 2.07414 0.00000 -0.00001 0.00002 0.00000 2.07415 A64 2.08989 -0.00000 -0.00003 0.00002 -0.00001 2.08988 A65 2.10081 0.00000 -0.00003 0.00003 -0.00000 2.10081 A66 2.09247 -0.00000 0.00006 -0.00005 0.00001 2.09248 A67 2.09417 0.00000 0.00006 -0.00005 0.00001 2.09418 A68 2.09335 -0.00000 -0.00003 0.00002 -0.00001 2.09334 A69 2.09567 0.00000 -0.00003 0.00002 -0.00001 2.09566 A70 2.09089 -0.00000 -0.00004 0.00002 -0.00002 2.09087 A71 2.09205 0.00000 0.00005 -0.00004 0.00001 2.09206 A72 2.10025 0.00000 -0.00001 0.00002 0.00001 2.10026 A73 2.10712 0.00001 -0.00001 0.00002 0.00001 2.10713 A74 2.07697 -0.00001 0.00004 -0.00005 -0.00002 2.07695 A75 2.09910 0.00000 -0.00003 0.00003 0.00000 2.09910 A76 3.14067 0.00002 -0.00017 0.00026 0.00009 3.14077 A77 3.14167 0.00000 -0.00005 0.00016 0.00011 3.14178 D1 0.00927 0.00000 -0.00001 -0.00006 -0.00008 0.00919 D2 3.13695 0.00000 -0.00013 0.00013 -0.00000 3.13695 D3 -0.01019 -0.00000 0.00001 0.00006 0.00008 -0.01011 D4 3.12046 -0.00000 -0.00004 -0.00000 -0.00005 3.12041 D5 -0.84322 0.00000 0.00007 0.00013 0.00020 -0.84302 D6 1.70172 0.00001 0.00003 0.00025 0.00027 1.70199 D7 2.92574 -0.00000 -0.00008 0.00020 0.00013 2.92587 D8 -0.00851 0.00001 -0.00013 0.00025 0.00012 -0.00839 D9 3.13381 -0.00000 0.00002 -0.00009 -0.00007 3.13373 D10 0.00785 0.00000 0.00003 0.00004 0.00007 0.00792 D11 -3.12691 -0.00000 -0.00009 -0.00001 -0.00010 -3.12701 D12 -0.00027 0.00001 -0.00015 0.00043 0.00028 0.00000 D13 3.12166 0.00000 0.00013 0.00001 0.00014 3.12179 D14 0.00556 -0.00001 0.00018 -0.00043 -0.00025 0.00531 D15 -3.13674 -0.00000 0.00003 -0.00009 -0.00006 -3.13680 D16 -0.00506 -0.00001 0.00008 -0.00031 -0.00023 -0.00528 D17 3.13001 -0.00000 0.00019 -0.00026 -0.00006 3.12995 D18 -3.12424 0.00000 -0.00023 0.00017 -0.00006 -3.12429 D19 0.01083 0.00001 -0.00012 0.00022 0.00010 0.01094 D20 -0.84961 -0.00000 -0.00103 0.00017 -0.00086 -0.85047 D21 -2.99758 0.00000 -0.00129 0.00029 -0.00100 -2.99858 D22 1.21117 -0.00000 -0.00128 0.00025 -0.00103 1.21014 D23 2.26755 -0.00001 -0.00069 -0.00035 -0.00104 2.26651 D24 0.11958 -0.00001 -0.00094 -0.00023 -0.00118 0.11840 D25 -1.95486 -0.00001 -0.00094 -0.00027 -0.00121 -1.95606 D26 -0.00559 -0.00000 0.00001 0.00004 0.00005 -0.00553 D27 -3.13416 -0.00000 0.00012 -0.00013 -0.00001 -3.13418 D28 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00260 D29 -3.13424 0.00000 0.00000 0.00003 0.00004 -3.13420 D30 1.16334 -0.00001 0.00020 -0.00009 0.00011 1.16345 D31 -1.34184 -0.00001 0.00035 -0.00022 0.00013 -1.34171 D32 -2.64655 -0.00000 0.00019 -0.00014 0.00005 -2.64649 D33 -3.01367 -0.00000 0.00044 -0.00017 0.00026 -3.01341 D34 0.76434 -0.00001 0.00059 -0.00030 0.00028 0.76462 D35 -0.54037 0.00000 0.00043 -0.00022 0.00021 -0.54016 D36 -0.91377 0.00000 0.00028 -0.00002 0.00026 -0.91351 D37 2.86424 -0.00000 0.00043 -0.00015 0.00028 2.86452 D38 1.55953 0.00001 0.00027 -0.00007 0.00021 1.55974 D39 -0.03820 -0.00001 -0.00030 -0.00012 -0.00042 -0.03862 D40 -2.58674 0.00000 0.00016 -0.00001 0.00015 -2.58658 D41 2.45369 -0.00001 -0.00049 0.00000 -0.00049 2.45320 D42 -0.09484 0.00000 -0.00003 0.00011 0.00008 -0.09476 D43 0.07526 0.00000 0.00003 0.00003 0.00006 0.07532 D44 2.66472 0.00000 -0.00005 0.00006 0.00001 2.66474 D45 -2.38718 0.00001 0.00007 0.00008 0.00015 -2.38703 D46 0.20229 0.00000 -0.00001 0.00011 0.00010 0.20239 D47 -2.91896 0.00001 0.00096 0.00011 0.00108 -2.91789 D48 0.24020 0.00001 0.00094 -0.00001 0.00093 0.24113 D49 -0.29774 -0.00000 0.00049 0.00000 0.00050 -0.29724 D50 2.86143 -0.00000 0.00047 -0.00012 0.00035 2.86178 D51 2.25020 -0.00000 0.00094 0.00011 0.00105 2.25125 D52 -0.87382 -0.00000 0.00091 -0.00001 0.00090 -0.87292 D53 0.10072 -0.00001 -0.00138 -0.00005 -0.00143 0.09930 D54 3.11094 -0.00001 -0.00122 -0.00009 -0.00132 3.10962 D55 -2.47391 -0.00000 -0.00089 0.00005 -0.00083 -2.47474 D56 0.53631 -0.00000 -0.00074 0.00001 -0.00072 0.53558 D57 1.26788 -0.00001 -0.00134 -0.00009 -0.00143 1.26645 D58 -2.00509 -0.00001 -0.00119 -0.00013 -0.00132 -2.00641 D59 -0.21081 -0.00000 -0.00017 -0.00017 -0.00034 -0.21114 D60 -2.55640 0.00000 -0.00031 -0.00002 -0.00033 -2.55673 D61 2.28597 -0.00000 0.00029 -0.00005 0.00025 2.28622 D62 -0.05962 0.00000 0.00015 0.00010 0.00025 -0.05937 D63 3.13612 0.00000 -0.00023 0.00006 -0.00017 3.13595 D64 -0.19928 -0.00000 -0.00034 0.00001 -0.00033 -0.19961 D65 -0.02326 0.00000 -0.00021 0.00019 -0.00002 -0.02328 D66 2.92452 0.00000 -0.00031 0.00014 -0.00018 2.92434 D67 -2.82556 -0.00000 0.00025 -0.00010 0.00015 -2.82540 D68 0.51297 0.00000 0.00032 0.00002 0.00034 0.51331 D69 0.50588 0.00000 0.00036 -0.00003 0.00032 0.50621 D70 -2.43878 0.00001 0.00043 0.00008 0.00051 -2.43827 D71 -0.27106 -0.00001 -0.00066 0.00007 -0.00059 -0.27165 D72 2.66010 -0.00001 -0.00074 -0.00004 -0.00078 2.65932 D73 2.74473 0.00001 0.00098 -0.00008 0.00090 2.74563 D74 -0.26089 0.00001 0.00085 -0.00004 0.00080 -0.26009 D75 -0.08833 -0.00001 0.00062 -0.00005 0.00056 -0.08776 D76 3.03862 -0.00000 0.00049 0.00015 0.00064 3.03926 D77 1.23943 0.00001 0.00059 0.00008 0.00067 1.24010 D78 -1.91681 0.00001 0.00046 0.00028 0.00075 -1.91607 D79 -2.70162 0.00000 0.00073 -0.00009 0.00064 -2.70098 D80 0.42533 0.00000 0.00060 0.00011 0.00071 0.42604 D81 0.00954 -0.00000 -0.00001 -0.00005 -0.00006 0.00948 D82 3.14027 -0.00000 -0.00001 -0.00008 -0.00009 3.14018 D83 -3.11997 0.00000 0.00005 0.00002 0.00007 -3.11990 D84 0.01076 -0.00000 0.00005 -0.00001 0.00004 0.01080 D85 -2.95465 0.00000 0.00037 0.00009 0.00046 -2.95419 D86 0.18766 0.00000 0.00036 0.00010 0.00046 0.18812 D87 0.19826 0.00000 0.00037 0.00012 0.00049 0.19875 D88 -2.94262 0.00000 0.00036 0.00013 0.00050 -2.94212 D89 -3.13182 -0.00000 0.00003 -0.00000 0.00003 -3.13179 D90 0.02291 -0.00000 0.00005 0.00000 0.00005 0.02295 D91 0.00906 -0.00000 0.00004 -0.00001 0.00003 0.00908 D92 -3.11940 -0.00000 0.00005 -0.00001 0.00004 -3.11935 D93 3.13371 0.00000 -0.00002 -0.00000 -0.00002 3.13369 D94 -0.00723 0.00000 -0.00002 0.00000 -0.00002 -0.00724 D95 -0.00718 0.00000 -0.00003 0.00001 -0.00002 -0.00720 D96 3.13506 0.00000 -0.00002 0.00001 -0.00001 3.13505 D97 -0.00472 -0.00000 -0.00002 0.00000 -0.00002 -0.00473 D98 -3.13998 0.00000 -0.00000 0.00001 0.00000 -3.13997 D99 3.12394 -0.00000 -0.00003 0.00000 -0.00003 3.12390 D100 -0.01132 0.00000 -0.00002 0.00000 -0.00002 -0.01134 D101 -0.00161 0.00000 -0.00001 0.00001 -0.00000 -0.00161 D102 -3.13959 0.00000 -0.00002 0.00002 -0.00000 -3.13959 D103 3.13368 0.00000 -0.00003 0.00001 -0.00002 3.13367 D104 -0.00430 0.00000 -0.00004 0.00002 -0.00002 -0.00432 D105 0.00345 -0.00000 0.00002 -0.00001 0.00001 0.00346 D106 -3.13980 -0.00000 0.00001 -0.00000 0.00001 -3.13979 D107 3.14143 -0.00000 0.00003 -0.00003 0.00001 3.14144 D108 -0.00182 -0.00000 0.00002 -0.00001 0.00001 -0.00181 D109 0.00100 0.00000 -0.00000 0.00001 0.00000 0.00101 D110 -3.14125 -0.00000 -0.00001 0.00000 -0.00001 -3.14125 D111 -3.13892 -0.00000 0.00001 -0.00001 0.00000 -3.13892 D112 0.00202 -0.00000 0.00000 -0.00001 -0.00001 0.00201 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003755 0.000006 NO RMS Displacement 0.000879 0.000004 NO Predicted change in Energy=-1.175161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669738 5.270107 7.278392 2 9 0 -1.115790 8.031731 3.891684 3 9 0 3.890375 9.710302 3.947171 4 8 0 3.115049 5.648165 4.846857 5 1 0 3.310293 5.420202 3.916247 6 7 0 5.282320 7.423659 0.936265 7 7 0 4.418385 6.010275 2.463286 8 7 0 4.982812 7.078931 3.075533 9 7 0 2.048051 7.513771 8.466032 10 7 0 -0.476288 9.384041 15.405905 11 6 0 4.621648 6.267935 1.183319 12 6 0 5.486550 7.907762 2.148194 13 6 0 4.947659 7.189664 4.523343 14 6 0 3.542206 6.943015 5.040507 15 6 0 2.431887 8.037661 4.929872 16 6 0 1.069053 7.565730 4.581879 17 6 0 0.118126 8.444610 4.215024 18 6 0 0.358342 9.865136 4.402451 19 6 0 1.645555 10.254065 4.347666 20 6 0 2.668490 9.406093 4.437705 21 6 0 3.080796 7.566004 6.292306 22 6 0 2.302000 6.892816 7.351359 23 6 0 1.021550 5.485317 8.851801 24 6 0 1.322145 6.729119 9.333387 25 6 0 0.937239 7.281774 10.646491 26 6 0 0.397895 6.470025 11.651562 27 6 0 0.030676 7.005998 12.875252 28 6 0 0.204940 8.373633 13.114473 29 6 0 0.749821 9.193338 12.120646 30 6 0 1.111751 8.647227 10.899238 31 6 0 -0.171869 8.933117 14.381960 32 1 0 4.280564 5.596934 0.408681 33 1 0 5.978048 8.836057 2.397497 34 1 0 0.844872 6.508941 4.642381 35 1 0 -0.460969 10.488351 4.754954 36 1 0 3.714244 8.344401 6.705319 37 1 0 0.453686 4.697154 9.323817 38 1 0 0.271891 5.405334 11.487765 39 1 0 -0.384920 6.370838 13.649228 40 1 0 0.885521 10.252400 12.308703 41 1 0 1.534761 9.275009 10.124178 42 1 0 5.317972 8.174432 4.795897 43 1 0 5.597926 6.424924 4.956771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.182231 0.000000 3 F 5.978595 5.280376 0.000000 4 O 2.853807 4.949116 4.232201 0.000000 5 H 3.744058 5.139154 4.329250 0.977815 0.000000 6 N 7.609935 7.073901 4.028871 4.810631 4.096709 7 N 5.593582 6.062483 4.021307 2.740661 1.920196 8 N 5.649100 6.226306 2.979477 2.945033 2.501100 9 N 2.566640 5.585950 5.351543 4.209205 5.164962 10 N 9.358758 11.610986 12.266897 11.762141 12.730375 11 C 6.845389 6.585166 4.474766 4.009422 3.147570 12 C 6.916951 6.829789 3.005535 4.244122 3.748341 13 C 4.692522 6.154144 2.793464 2.416473 2.486067 14 C 3.363464 4.919556 2.995744 1.377171 1.907014 15 C 3.708878 3.696469 2.427059 2.486623 2.941109 16 C 3.591920 2.338176 3.600264 2.816624 3.173250 17 C 4.676450 1.340734 3.987930 4.147392 4.407521 18 C 5.577193 2.407348 3.564620 5.057646 5.357971 19 C 5.781831 3.573754 2.344203 4.860341 5.130663 20 C 5.115994 4.062978 1.351358 3.806422 4.070769 21 C 2.869598 4.857080 3.279191 2.401792 3.209796 22 C 1.743062 4.994774 4.695706 2.912514 3.871077 23 C 1.715249 5.971198 7.080682 4.522039 5.440798 24 C 2.544119 6.103480 6.670426 4.950951 5.917043 25 C 3.990921 7.099633 7.713602 6.406816 7.375163 26 C 4.709778 8.058901 9.058391 7.373086 8.331824 27 C 6.084792 9.114330 10.095602 8.707020 9.671319 28 C 6.770328 9.323146 9.970383 9.178801 10.147577 29 C 6.299635 8.517373 8.771318 8.430335 9.386411 30 C 4.982651 7.378793 7.561886 7.045487 8.000590 31 C 8.201819 10.571157 11.224556 10.607211 11.575714 32 H 7.356368 6.868783 5.439941 4.588949 3.643581 33 H 7.422983 7.293976 2.743023 4.935462 4.592557 34 H 3.027155 2.593575 4.472931 2.436483 2.791223 35 H 6.175574 2.684960 4.493559 6.018617 6.372753 36 H 3.736269 5.598530 3.082870 3.329055 4.061162 37 H 2.447615 6.564353 8.114850 5.294378 6.158312 38 H 4.437464 8.156229 9.406739 7.228014 8.158431 39 H 6.783862 9.924838 11.115758 9.500199 10.454149 40 H 7.123361 8.932123 8.901586 9.047040 9.983134 41 H 4.914871 6.885865 6.625240 6.595561 7.520003 42 H 5.282755 6.498559 2.262137 3.352237 3.519992 43 H 4.706823 6.985000 3.837803 2.603865 2.706551 6 7 8 9 10 6 N 0.000000 7 N 2.252960 0.000000 8 N 2.187467 1.354788 0.000000 9 N 8.195487 6.626609 6.152998 0.000000 10 N 15.696342 14.242595 13.680401 7.617875 0.000000 11 C 1.353965 1.321370 2.090127 7.823901 15.426634 12 C 1.320923 2.200163 1.341891 7.203720 14.611698 13 C 3.610246 2.432062 1.452463 4.904852 12.355754 14 C 4.483727 2.877457 2.440274 3.780541 11.381933 15 C 4.944781 3.760388 3.296203 3.595306 10.955249 16 C 5.573357 4.257453 4.221797 4.005969 11.083947 17 C 6.201734 5.242785 5.179642 4.760477 11.245963 18 C 6.497755 5.924885 5.559621 4.989662 11.045545 19 C 5.733665 5.408255 4.778816 4.963079 11.293529 20 C 4.798149 4.300238 3.553489 4.493690 11.410150 21 C 5.792594 4.344057 3.768625 2.407151 9.950668 22 C 7.093485 5.399187 5.050156 1.300989 8.876981 23 C 9.196034 7.254461 7.183069 2.305894 7.771733 24 C 9.310050 7.569791 7.258346 1.376562 6.867201 25 C 10.639002 8.983315 8.586455 2.458074 5.391623 26 C 11.814593 10.039927 9.743742 3.736311 4.832264 27 C 13.049660 11.342509 10.980140 4.875332 3.509459 28 C 13.228416 11.695570 11.193061 5.073896 2.595314 29 C 12.196953 10.809942 10.207986 4.226410 3.511786 30 C 10.869756 9.436770 8.868767 2.842863 4.834750 31 C 14.588123 13.102222 12.563599 6.476170 1.159512 32 H 2.149135 2.100296 3.130746 8.577837 16.182909 33 H 2.148046 3.228300 2.130192 7.349860 14.531945 34 H 5.853456 4.215106 4.461216 4.132510 11.218963 35 H 7.547192 7.008067 6.639229 5.377305 10.708057 36 H 6.048852 4.892730 4.047965 2.562471 9.712961 37 H 10.054877 8.031812 8.076317 3.348302 7.734569 38 H 11.853784 9.949905 9.785671 4.090370 5.633977 39 H 13.958706 12.178960 11.879266 5.838764 3.489076 40 H 12.516627 11.287559 10.588207 4.859803 3.493026 41 H 10.094030 8.812664 8.148325 2.472826 5.652685 42 H 3.932136 3.306647 2.066908 4.959712 12.149439 43 H 4.154701 2.789394 2.084501 5.109023 12.443345 11 12 13 14 15 11 C 0.000000 12 C 2.089994 0.000000 13 C 3.480176 2.539172 0.000000 14 C 4.061874 3.616169 1.517759 0.000000 15 C 4.686539 4.133469 2.685791 1.563106 0.000000 16 C 5.084822 5.055105 3.897235 2.591255 1.483622 17 C 5.849005 5.777540 4.999434 3.828908 2.455627 18 C 6.440377 5.933928 5.313624 4.368398 2.813792 19 C 5.895715 5.009596 4.508359 3.878191 2.422752 20 C 4.924824 3.927889 3.180331 2.682071 1.473369 21 C 5.491900 4.803968 2.599239 1.472419 1.581067 22 C 6.619363 6.184205 3.883981 2.623103 2.681630 23 C 8.507574 8.410875 6.087256 4.796307 4.887233 24 C 8.804716 8.387995 6.040942 4.837690 4.725966 25 C 10.205605 9.659666 7.320171 6.190935 5.956935 26 C 11.290042 10.875454 8.487034 7.335971 7.195535 27 C 12.582650 12.068534 9.693547 8.585922 8.364163 28 C 12.895492 12.180792 9.884467 8.852850 8.488808 29 C 11.965540 11.114814 8.908174 7.936607 7.474768 30 C 10.600919 9.811546 7.582264 6.567814 6.143912 31 C 14.292835 13.517917 11.244622 10.247810 9.844966 32 H 1.080113 3.133725 4.462314 4.879643 5.460396 33 H 3.147904 1.079561 2.879502 4.062319 4.430081 34 H 5.127107 5.451866 4.160579 2.760894 2.222218 35 H 7.510092 6.987676 6.339420 5.355032 3.795404 36 H 5.968884 4.909084 2.759665 2.182906 2.211502 37 H 9.279384 9.334199 7.032279 5.738431 5.863362 38 H 11.218114 10.985554 8.576120 7.390979 7.389229 39 H 13.434106 13.004233 10.601352 9.479441 9.313425 40 H 12.393901 11.397488 9.300170 8.416453 7.857701 41 H 9.925237 9.005682 6.882288 5.942369 5.414488 42 H 4.143709 2.666433 1.086824 2.174756 2.892428 43 H 3.900860 3.177942 1.093405 2.121653 3.553230 16 17 18 19 20 16 C 0.000000 17 C 1.345836 0.000000 18 C 2.413415 1.452834 0.000000 19 C 2.759412 2.371658 1.345803 0.000000 20 C 2.442524 2.734665 2.355578 1.331750 0.000000 21 C 2.640582 3.723502 4.033525 3.614860 2.644896 22 C 3.105317 4.124799 4.616119 4.555336 3.865263 23 C 4.750012 5.574342 6.278485 6.589201 6.129368 24 C 4.831232 5.530842 5.922639 6.114512 5.739908 25 C 6.072687 6.586874 6.782103 7.000816 6.786678 26 C 7.185502 7.699309 8.004871 8.320006 8.112696 27 C 8.376847 8.779340 8.948206 9.267011 9.160280 28 C 8.614206 8.900155 8.840104 9.081205 9.078621 29 C 7.719068 7.966083 7.757261 7.895992 7.921751 30 C 6.409406 6.760700 6.652756 6.766828 6.689598 31 C 9.972523 10.182795 10.036950 10.282751 10.352756 32 H 5.621881 6.318496 7.039288 6.644377 5.774210 33 H 5.521186 6.147790 6.054746 4.958266 3.929448 34 H 1.081998 2.111304 3.399753 3.841081 3.429427 35 H 3.303428 2.191747 1.088083 2.158291 3.326476 36 H 3.480282 4.375349 4.344873 3.672168 2.713460 37 H 5.576143 6.344745 7.137014 7.553931 7.138176 38 H 7.279701 7.883756 8.372514 8.739460 8.452995 39 H 9.260595 9.672528 9.912893 10.282088 10.168001 40 H 8.182646 8.328544 7.933266 7.997234 8.114667 41 H 5.818556 6.133067 5.871147 5.859941 5.799871 42 H 4.297632 5.239161 5.254637 4.244105 2.943645 43 H 4.685368 5.887064 6.292501 5.536656 4.211697 21 22 23 24 25 21 C 0.000000 22 C 1.476922 0.000000 23 C 3.888543 2.423207 0.000000 24 C 3.611288 2.217058 1.367232 0.000000 25 C 4.861538 3.587724 2.540724 1.475745 0.000000 26 C 6.092680 4.721876 3.032698 2.509044 1.399998 27 C 7.276814 5.973703 4.413894 3.780128 2.421835 28 C 7.447467 6.309038 5.213404 4.271906 2.796310 29 C 6.484690 5.517948 4.950616 3.764139 2.421225 30 C 5.125427 4.133049 3.767997 2.485014 1.399570 31 C 8.825606 7.727367 6.625271 5.707694 4.232113 32 H 6.319313 7.334494 9.050962 9.470188 10.900884 33 H 5.017633 6.467632 8.800703 8.615288 9.791398 34 H 2.973044 3.099862 4.335694 4.720361 6.054350 35 H 4.842279 5.225246 6.634182 6.186548 6.851812 36 H 1.085237 2.125771 4.475752 3.903590 4.936981 37 H 4.931740 3.482497 1.080032 2.209795 2.943391 38 H 6.288978 4.841880 2.741659 2.738026 2.161356 39 H 8.219727 6.866961 5.077166 4.654989 3.405046 40 H 6.944997 6.153737 5.890140 4.632133 3.404445 41 H 4.471483 3.735241 4.030396 2.674343 2.145421 42 H 2.759417 4.155600 6.491605 6.216460 7.363227 43 H 3.069472 4.100744 6.082544 6.126141 7.404668 26 27 28 29 30 26 C 0.000000 27 C 1.385473 0.000000 28 C 2.408539 1.399292 0.000000 29 C 2.785735 2.423026 1.398751 0.000000 30 C 2.411594 2.786931 2.409237 1.386026 0.000000 31 C 3.721092 2.454583 1.435803 2.455763 3.722736 32 H 11.926432 13.246222 13.629303 12.750309 11.375300 33 H 11.062276 12.186210 12.181797 11.045435 9.797760 34 H 7.023527 8.287953 8.698444 7.946035 6.617534 35 H 8.027938 8.849166 8.648527 7.576047 6.604196 36 H 6.243139 7.309451 7.307074 6.231714 4.945062 37 H 2.926531 4.257040 5.286534 5.303359 4.303263 38 H 1.084562 2.132002 3.385478 3.870133 3.400235 39 H 2.147861 1.084060 2.155246 3.404512 3.870971 40 H 3.869880 3.404536 2.154582 1.084156 2.148105 41 H 3.390177 3.870283 3.394520 2.146784 1.083405 42 H 8.608850 9.726084 9.766344 8.692416 7.427422 43 H 8.477180 9.697127 9.971452 9.082364 7.770284 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.470644 4.162782 0.000000 34 H 10.088101 5.528105 6.066669 0.000000 35 H 9.756104 8.080729 7.053271 4.189701 0.000000 36 H 8.624342 6.893253 4.891203 3.982201 5.082603 37 H 6.627179 9.743420 9.778701 5.035022 7.432971 38 H 4.584598 11.783560 11.267789 6.957410 8.467874 39 H 2.673492 14.059792 13.159260 9.091467 9.801418 40 H 2.675253 13.221581 11.232625 8.531567 7.676446 41 H 4.599802 10.745164 8.923961 6.178768 5.855229 42 H 11.072784 5.193012 2.574058 4.775568 6.225115 43 H 11.332067 4.806883 3.536656 4.764181 7.298108 36 37 38 39 40 36 H 0.000000 37 H 5.548890 0.000000 38 H 6.584809 2.284128 0.000000 39 H 8.301565 4.713137 2.456730 0.000000 40 H 6.560492 6.321138 4.954244 4.298552 0.000000 41 H 4.159901 4.771378 4.292854 4.954328 2.479709 42 H 2.499344 7.500319 8.826774 10.684446 8.966985 43 H 3.207814 6.965592 8.488822 10.552544 9.534529 41 42 43 41 H 0.000000 42 H 6.626804 0.000000 43 H 7.164802 1.779054 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3238225 0.0641702 0.0618166 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.0152234572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9811390315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000120 0.000361 -0.000260 Rot= 1.000000 -0.000009 0.000013 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2637 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2358 1841. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300253 A.U. after 8 cycles NFock= 8 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 0.000003109 -0.000008356 0.000002835 2 9 -0.000050316 -0.000029280 -0.000009691 3 9 -0.000044889 -0.000000441 0.000016888 4 8 0.000002145 0.000025852 -0.000033953 5 1 -0.000001113 -0.000011631 0.000029620 6 7 0.000005419 0.000004719 -0.000064447 7 7 0.000025684 0.000005427 0.000042425 8 7 -0.000006695 -0.000048337 -0.000057321 9 7 -0.000008443 0.000000422 0.000024437 10 7 -0.000001411 0.000002931 -0.000004804 11 6 -0.000003485 0.000034883 0.000029938 12 6 -0.000014578 -0.000011148 0.000059438 13 6 -0.000024419 0.000015957 0.000016526 14 6 0.000046174 -0.000032682 -0.000020535 15 6 -0.000043070 0.000012897 0.000048260 16 6 -0.000025750 0.000010374 -0.000008823 17 6 0.000079667 0.000027397 0.000013068 18 6 -0.000023036 -0.000013023 -0.000006312 19 6 -0.000007452 0.000010308 -0.000005832 20 6 0.000064890 0.000004000 -0.000019625 21 6 -0.000009165 -0.000002987 -0.000011306 22 6 -0.000005334 -0.000023686 -0.000007044 23 6 0.000007220 0.000025242 -0.000008237 24 6 0.000014002 0.000006634 -0.000009977 25 6 0.000001138 0.000026687 0.000008170 26 6 0.000010701 0.000001648 -0.000018890 27 6 -0.000002478 0.000026219 0.000019810 28 6 0.000006046 -0.000017823 -0.000033923 29 6 -0.000012084 0.000008034 0.000031296 30 6 -0.000003101 -0.000044787 -0.000017862 31 6 -0.000004073 0.000000018 0.000027774 32 1 0.000001406 -0.000000237 -0.000006143 33 1 0.000006567 0.000004706 -0.000003372 34 1 0.000001342 -0.000006018 -0.000003493 35 1 0.000006198 0.000004272 0.000003393 36 1 0.000004725 0.000010270 -0.000002357 37 1 -0.000000993 -0.000011252 -0.000004954 38 1 0.000000729 -0.000007007 -0.000001802 39 1 -0.000000797 -0.000000996 0.000003448 40 1 -0.000001640 -0.000000370 0.000000252 41 1 0.000002911 0.000003677 -0.000008542 42 1 -0.000005302 0.000003132 -0.000001714 43 1 0.000009551 -0.000005645 -0.000006619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079667 RMS 0.000021841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056818 RMS 0.000010477 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= -1.20D-07 DEPred=-1.18D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.35D-03 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00727 0.01065 0.01090 0.01158 Eigenvalues --- 0.01461 0.01468 0.01625 0.01661 0.01708 Eigenvalues --- 0.01787 0.01838 0.01875 0.02014 0.02095 Eigenvalues --- 0.02105 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02214 0.02217 0.02298 Eigenvalues --- 0.02382 0.02419 0.02494 0.02523 0.02548 Eigenvalues --- 0.02560 0.02581 0.02725 0.02895 0.03154 Eigenvalues --- 0.04469 0.04953 0.05233 0.05721 0.06157 Eigenvalues --- 0.06529 0.09154 0.09275 0.10944 0.12736 Eigenvalues --- 0.13014 0.15761 0.15910 0.15989 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16079 0.16157 Eigenvalues --- 0.16804 0.17481 0.17774 0.20237 0.20880 Eigenvalues --- 0.22003 0.22287 0.22919 0.23158 0.23416 Eigenvalues --- 0.23856 0.23933 0.24305 0.24560 0.24748 Eigenvalues --- 0.24991 0.24999 0.25107 0.25566 0.26311 Eigenvalues --- 0.27248 0.30224 0.30567 0.30762 0.32102 Eigenvalues --- 0.33060 0.33359 0.33974 0.34448 0.34928 Eigenvalues --- 0.34991 0.35155 0.35200 0.35327 0.35390 Eigenvalues --- 0.35404 0.35431 0.35567 0.35683 0.35781 Eigenvalues --- 0.35948 0.36061 0.36171 0.36694 0.40492 Eigenvalues --- 0.41944 0.42533 0.45469 0.45785 0.46225 Eigenvalues --- 0.46795 0.47927 0.48715 0.49406 0.49644 Eigenvalues --- 0.50222 0.51302 0.52425 0.53500 0.54374 Eigenvalues --- 0.55707 0.56052 0.57842 0.58785 0.61623 Eigenvalues --- 0.64064 0.64964 1.28372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.21872891D-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: 1.10135 0.36879 -0.47253 0.00238 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043163 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29391 -0.00001 0.00005 -0.00004 0.00001 3.29392 R2 3.24135 -0.00000 -0.00000 -0.00001 -0.00001 3.24134 R3 2.53362 0.00006 -0.00005 0.00011 0.00005 2.53367 R4 2.55370 -0.00005 0.00005 -0.00009 -0.00004 2.55366 R5 1.84780 -0.00003 -0.00004 -0.00005 -0.00009 1.84771 R6 2.60248 -0.00001 0.00007 -0.00005 0.00001 2.60249 R7 2.55862 0.00000 0.00002 0.00001 0.00003 2.55865 R8 2.49618 0.00003 -0.00000 0.00004 0.00004 2.49622 R9 2.56018 -0.00005 0.00005 -0.00009 -0.00004 2.56013 R10 2.49703 0.00001 -0.00002 0.00002 -0.00000 2.49703 R11 2.53581 -0.00002 0.00000 -0.00003 -0.00003 2.53578 R12 2.74476 0.00000 -0.00001 0.00001 -0.00000 2.74476 R13 2.45851 0.00001 -0.00001 0.00002 0.00001 2.45852 R14 2.60133 -0.00002 0.00002 -0.00003 -0.00001 2.60132 R15 2.19116 -0.00000 0.00001 -0.00000 0.00000 2.19116 R16 2.04112 0.00000 -0.00000 0.00001 0.00000 2.04112 R17 2.04008 0.00001 -0.00001 0.00001 0.00000 2.04008 R18 2.86815 -0.00001 0.00003 -0.00004 -0.00002 2.86813 R19 2.05380 -0.00000 -0.00001 -0.00000 -0.00001 2.05379 R20 2.06624 0.00001 -0.00001 0.00001 -0.00000 2.06623 R21 2.95384 0.00003 -0.00001 0.00016 0.00015 2.95399 R22 2.78247 0.00001 -0.00001 -0.00000 -0.00001 2.78246 R23 2.80364 0.00000 -0.00003 -0.00000 -0.00003 2.80361 R24 2.78426 0.00002 0.00005 0.00000 0.00005 2.78432 R25 2.98778 -0.00000 -0.00011 -0.00003 -0.00014 2.98765 R26 2.54326 -0.00002 0.00001 -0.00003 -0.00002 2.54325 R27 2.04468 0.00000 -0.00000 0.00001 0.00001 2.04469 R28 2.74546 -0.00001 0.00002 -0.00004 -0.00002 2.74544 R29 2.54320 0.00001 -0.00001 0.00003 0.00002 2.54321 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00001 2.05617 R31 2.51664 0.00001 -0.00006 0.00006 -0.00000 2.51664 R32 2.79098 0.00000 0.00002 -0.00001 0.00001 2.79099 R33 2.05080 0.00001 -0.00001 0.00002 0.00001 2.05081 R34 2.58369 0.00000 -0.00000 -0.00000 -0.00001 2.58369 R35 2.04096 0.00001 -0.00001 0.00002 0.00001 2.04097 R36 2.78875 0.00001 -0.00000 0.00001 0.00001 2.78876 R37 2.64561 -0.00000 0.00000 -0.00001 -0.00000 2.64561 R38 2.64480 -0.00003 0.00001 -0.00004 -0.00003 2.64477 R39 2.61816 0.00002 0.00001 0.00003 0.00003 2.61820 R40 2.04952 0.00001 -0.00001 0.00001 0.00000 2.04953 R41 2.64428 -0.00002 0.00000 -0.00002 -0.00002 2.64426 R42 2.04858 0.00000 -0.00001 0.00001 -0.00000 2.04857 R43 2.64326 -0.00001 0.00001 -0.00002 -0.00001 2.64325 R44 2.71327 0.00002 -0.00002 0.00005 0.00003 2.71330 R45 2.61921 0.00003 -0.00001 0.00004 0.00003 2.61924 R46 2.04876 -0.00000 -0.00001 -0.00000 -0.00001 2.04875 R47 2.04734 0.00001 -0.00001 0.00002 0.00001 2.04735 A1 1.55267 -0.00001 -0.00002 0.00000 -0.00002 1.55265 A2 1.86616 0.00003 0.00000 0.00011 0.00011 1.86627 A3 1.79349 -0.00004 0.00002 -0.00010 -0.00008 1.79342 A4 1.79246 -0.00002 0.00005 -0.00011 -0.00005 1.79241 A5 1.90848 0.00002 -0.00005 0.00010 0.00005 1.90853 A6 2.09500 0.00000 -0.00004 0.00002 -0.00003 2.09497 A7 2.27950 -0.00003 0.00009 -0.00012 -0.00003 2.27948 A8 1.95058 -0.00000 -0.00001 -0.00000 -0.00001 1.95058 A9 2.00232 0.00003 -0.00005 0.00011 0.00007 2.00239 A10 2.15736 -0.00002 0.00002 -0.00007 -0.00005 2.15731 A11 2.12351 -0.00001 0.00002 -0.00004 -0.00002 2.12349 A12 1.92798 0.00001 0.00002 -0.00000 0.00001 1.92800 A13 2.21105 -0.00001 0.00003 -0.00003 -0.00000 2.21105 A14 2.14413 0.00000 -0.00005 0.00004 -0.00001 2.14412 A15 1.92802 0.00001 0.00002 -0.00001 0.00001 1.92803 A16 1.88684 -0.00000 0.00006 -0.00003 0.00002 1.88687 A17 1.90436 -0.00001 -0.00004 -0.00003 -0.00006 1.90430 A18 1.95769 -0.00001 0.00004 -0.00004 -0.00000 1.95769 A19 1.87756 0.00001 -0.00007 0.00008 0.00001 1.87757 A20 1.90889 0.00000 -0.00001 0.00003 0.00002 1.90891 A21 1.97371 0.00000 -0.00010 0.00008 -0.00002 1.97369 A22 2.01326 -0.00000 -0.00001 -0.00002 -0.00003 2.01322 A23 2.00442 0.00000 -0.00003 -0.00002 -0.00005 2.00437 A24 2.11747 0.00001 0.00011 -0.00000 0.00011 2.11757 A25 2.10727 -0.00000 0.00012 -0.00005 0.00007 2.10734 A26 2.03347 0.00001 -0.00006 -0.00004 -0.00010 2.03337 A27 2.16518 -0.00000 -0.00010 0.00001 -0.00010 2.16508 A28 1.94400 -0.00000 0.00002 0.00000 0.00002 1.94402 A29 2.07629 0.00001 0.00009 0.00006 0.00014 2.07643 A30 2.09325 -0.00000 0.00005 -0.00000 0.00004 2.09329 A31 2.10047 0.00000 0.00007 -0.00002 0.00006 2.10053 A32 2.08047 -0.00000 -0.00003 -0.00000 -0.00003 2.08044 A33 2.10211 -0.00000 -0.00004 0.00002 -0.00002 2.10209 A34 2.11170 -0.00002 0.00001 -0.00007 -0.00005 2.11165 A35 2.07646 0.00001 0.00005 0.00001 0.00006 2.07651 A36 2.07890 0.00001 -0.00008 0.00006 -0.00002 2.07888 A37 2.02135 -0.00000 -0.00003 0.00001 -0.00002 2.02133 A38 2.06840 0.00001 -0.00000 0.00005 0.00004 2.06844 A39 2.17471 -0.00001 0.00001 -0.00006 -0.00005 2.17466 A40 2.15066 0.00000 0.00006 -0.00003 0.00003 2.15069 A41 2.06637 0.00001 -0.00005 0.00004 -0.00001 2.06636 A42 2.12544 -0.00001 0.00004 -0.00006 -0.00001 2.12543 A43 2.08360 -0.00000 0.00001 0.00002 0.00003 2.08363 A44 2.19200 -0.00000 0.00001 0.00002 0.00002 2.19202 A45 2.03098 -0.00000 -0.00003 -0.00003 -0.00006 2.03092 A46 2.13822 -0.00001 0.00000 -0.00002 -0.00002 2.13821 A47 1.93215 -0.00000 -0.00001 -0.00005 -0.00005 1.93210 A48 1.94102 0.00000 0.00001 0.00001 0.00002 1.94104 A49 1.99259 0.00001 0.00001 0.00000 0.00001 1.99260 A50 2.19640 0.00001 -0.00002 0.00002 -0.00000 2.19640 A51 2.09411 -0.00002 0.00001 -0.00002 -0.00001 2.09410 A52 1.93282 0.00001 0.00002 0.00000 0.00002 1.93284 A53 2.10369 -0.00002 0.00003 -0.00006 -0.00004 2.10365 A54 2.24661 0.00000 -0.00005 0.00006 0.00001 2.24663 A55 1.99605 -0.00001 -0.00000 -0.00000 -0.00001 1.99604 A56 2.07684 -0.00000 -0.00000 0.00000 0.00000 2.07684 A57 2.21025 0.00001 0.00000 0.00000 0.00001 2.21025 A58 2.12014 0.00000 0.00000 -0.00001 -0.00000 2.12014 A59 2.08694 -0.00000 0.00000 -0.00000 0.00000 2.08694 A60 2.07610 -0.00000 -0.00001 0.00001 0.00000 2.07611 A61 2.10817 0.00000 0.00000 -0.00001 -0.00001 2.10816 A62 2.10080 -0.00000 -0.00000 0.00000 -0.00000 2.10080 A63 2.07415 0.00000 -0.00000 0.00001 0.00001 2.07415 A64 2.08988 0.00000 -0.00000 -0.00001 -0.00001 2.08988 A65 2.10081 0.00000 -0.00000 0.00000 0.00000 2.10081 A66 2.09248 -0.00000 0.00000 0.00000 0.00001 2.09249 A67 2.09418 0.00000 0.00000 0.00002 0.00002 2.09420 A68 2.09334 -0.00000 -0.00000 -0.00000 -0.00001 2.09333 A69 2.09566 0.00000 0.00000 -0.00002 -0.00001 2.09565 A70 2.09087 -0.00000 -0.00000 -0.00002 -0.00002 2.09085 A71 2.09206 0.00000 -0.00000 0.00002 0.00002 2.09208 A72 2.10026 0.00000 0.00000 0.00000 0.00001 2.10026 A73 2.10713 0.00000 0.00000 0.00001 0.00001 2.10714 A74 2.07695 -0.00000 -0.00001 -0.00000 -0.00001 2.07694 A75 2.09910 0.00000 0.00000 -0.00001 -0.00000 2.09910 A76 3.14077 0.00001 0.00002 0.00003 0.00005 3.14082 A77 3.14178 -0.00001 -0.00002 -0.00016 -0.00017 3.14161 D1 0.00919 0.00000 -0.00007 0.00011 0.00004 0.00924 D2 3.13695 0.00000 -0.00002 0.00008 0.00006 3.13701 D3 -0.01011 -0.00000 0.00007 -0.00011 -0.00004 -0.01016 D4 3.12041 -0.00000 -0.00002 -0.00001 -0.00004 3.12037 D5 -0.84302 0.00000 0.00000 0.00024 0.00024 -0.84278 D6 1.70199 0.00001 0.00004 0.00032 0.00035 1.70234 D7 2.92587 0.00000 -0.00002 0.00025 0.00022 2.92609 D8 -0.00839 -0.00001 -0.00008 -0.00004 -0.00012 -0.00850 D9 3.13373 0.00000 0.00002 0.00001 0.00003 3.13377 D10 0.00792 -0.00000 0.00002 0.00001 0.00003 0.00794 D11 -3.12701 0.00000 0.00001 -0.00001 -0.00000 -3.12701 D12 0.00000 -0.00001 -0.00008 -0.00005 -0.00013 -0.00012 D13 3.12179 -0.00001 0.00001 -0.00028 -0.00027 3.12152 D14 0.00531 0.00001 0.00010 0.00005 0.00015 0.00546 D15 -3.13680 0.00000 -0.00000 0.00000 0.00000 -3.13679 D16 -0.00528 0.00001 0.00003 0.00003 0.00006 -0.00522 D17 3.12995 0.00000 0.00005 0.00004 0.00009 3.13004 D18 -3.12429 0.00001 -0.00006 0.00029 0.00023 -3.12406 D19 0.01094 0.00001 -0.00005 0.00031 0.00026 0.01119 D20 -0.85047 -0.00000 -0.00056 0.00017 -0.00039 -0.85086 D21 -2.99858 0.00000 -0.00066 0.00025 -0.00041 -2.99899 D22 1.21014 0.00000 -0.00065 0.00024 -0.00041 1.20973 D23 2.26651 -0.00001 -0.00045 -0.00012 -0.00057 2.26594 D24 0.11840 -0.00000 -0.00055 -0.00004 -0.00059 0.11781 D25 -1.95606 0.00000 -0.00054 -0.00005 -0.00059 -1.95666 D26 -0.00553 -0.00000 0.00005 -0.00009 -0.00003 -0.00556 D27 -3.13418 -0.00000 0.00001 -0.00006 -0.00005 -3.13422 D28 -0.00260 -0.00000 -0.00000 -0.00000 -0.00000 -0.00261 D29 -3.13420 0.00000 0.00001 0.00003 0.00004 -3.13416 D30 1.16345 0.00000 0.00004 -0.00003 0.00001 1.16346 D31 -1.34171 -0.00001 0.00006 -0.00011 -0.00005 -1.34176 D32 -2.64649 0.00000 0.00000 -0.00002 -0.00002 -2.64651 D33 -3.01341 -0.00000 0.00015 -0.00011 0.00005 -3.01336 D34 0.76462 -0.00001 0.00017 -0.00018 -0.00001 0.76461 D35 -0.54016 0.00000 0.00011 -0.00010 0.00002 -0.54015 D36 -0.91351 0.00000 0.00012 -0.00004 0.00008 -0.91343 D37 2.86452 -0.00000 0.00013 -0.00011 0.00002 2.86454 D38 1.55974 0.00001 0.00008 -0.00003 0.00005 1.55979 D39 -0.03862 -0.00001 -0.00019 -0.00011 -0.00031 -0.03893 D40 -2.58658 -0.00000 0.00007 -0.00005 0.00002 -2.58656 D41 2.45320 0.00000 -0.00024 -0.00000 -0.00024 2.45296 D42 -0.09476 0.00001 0.00002 0.00006 0.00009 -0.09467 D43 0.07532 0.00001 0.00002 0.00005 0.00007 0.07539 D44 2.66474 0.00000 -0.00000 0.00005 0.00005 2.66478 D45 -2.38703 0.00000 0.00008 0.00001 0.00009 -2.38694 D46 0.20239 0.00000 0.00006 0.00001 0.00006 0.20245 D47 -2.91789 0.00000 0.00051 0.00007 0.00058 -2.91731 D48 0.24113 0.00000 0.00046 -0.00002 0.00044 0.24156 D49 -0.29724 -0.00000 0.00024 0.00002 0.00026 -0.29698 D50 2.86178 -0.00000 0.00019 -0.00007 0.00012 2.86189 D51 2.25125 0.00000 0.00049 0.00009 0.00058 2.25183 D52 -0.87292 -0.00000 0.00044 0.00000 0.00044 -0.87248 D53 0.09930 -0.00000 -0.00070 -0.00007 -0.00077 0.09852 D54 3.10962 -0.00000 -0.00062 -0.00007 -0.00069 3.10893 D55 -2.47474 0.00000 -0.00043 0.00000 -0.00043 -2.47517 D56 0.53558 -0.00000 -0.00035 0.00000 -0.00035 0.53523 D57 1.26645 -0.00001 -0.00069 -0.00010 -0.00079 1.26566 D58 -2.00641 -0.00001 -0.00061 -0.00010 -0.00071 -2.00712 D59 -0.21114 -0.00001 -0.00013 -0.00015 -0.00028 -0.21142 D60 -2.55673 -0.00000 -0.00014 -0.00009 -0.00023 -2.55697 D61 2.28622 -0.00000 0.00013 -0.00006 0.00007 2.28629 D62 -0.05937 0.00000 0.00012 -0.00000 0.00012 -0.05925 D63 3.13595 0.00000 -0.00008 0.00001 -0.00007 3.13588 D64 -0.19961 -0.00000 -0.00018 0.00002 -0.00015 -0.19977 D65 -0.02328 0.00000 -0.00003 0.00010 0.00007 -0.02321 D66 2.92434 0.00000 -0.00013 0.00012 -0.00001 2.92433 D67 -2.82540 -0.00000 0.00009 -0.00009 0.00001 -2.82540 D68 0.51331 0.00000 0.00018 -0.00005 0.00013 0.51344 D69 0.50621 0.00000 0.00019 -0.00009 0.00010 0.50630 D70 -2.43827 0.00001 0.00028 -0.00006 0.00022 -2.43805 D71 -0.27165 0.00000 -0.00032 0.00013 -0.00019 -0.27184 D72 2.65932 -0.00000 -0.00042 0.00011 -0.00031 2.65900 D73 2.74563 0.00000 0.00048 -0.00007 0.00041 2.74604 D74 -0.26009 0.00000 0.00041 -0.00008 0.00033 -0.25977 D75 -0.08776 -0.00001 0.00027 -0.00000 0.00027 -0.08749 D76 3.03926 -0.00000 0.00032 -0.00004 0.00029 3.03955 D77 1.24010 0.00001 0.00030 0.00009 0.00039 1.24049 D78 -1.91607 0.00001 0.00036 0.00006 0.00041 -1.91565 D79 -2.70098 -0.00000 0.00031 0.00001 0.00032 -2.70066 D80 0.42604 0.00000 0.00036 -0.00002 0.00034 0.42637 D81 0.00948 0.00000 -0.00005 0.00009 0.00004 0.00951 D82 3.14018 0.00000 -0.00007 0.00005 -0.00001 3.14016 D83 -3.11990 0.00000 0.00005 -0.00002 0.00003 -3.11987 D84 0.01080 -0.00000 0.00003 -0.00005 -0.00002 0.01078 D85 -2.95419 0.00000 0.00020 0.00008 0.00028 -2.95390 D86 0.18812 0.00000 0.00020 0.00009 0.00029 0.18841 D87 0.19875 0.00000 0.00022 0.00012 0.00034 0.19909 D88 -2.94212 0.00000 0.00022 0.00012 0.00034 -2.94178 D89 -3.13179 -0.00000 0.00002 -0.00001 0.00001 -3.13179 D90 0.02295 -0.00000 0.00003 -0.00001 0.00001 0.02297 D91 0.00908 -0.00000 0.00002 -0.00001 0.00001 0.00909 D92 -3.11935 -0.00000 0.00003 -0.00002 0.00001 -3.11934 D93 3.13369 0.00000 -0.00001 0.00001 -0.00001 3.13368 D94 -0.00724 0.00000 -0.00001 0.00001 -0.00000 -0.00725 D95 -0.00720 0.00000 -0.00001 0.00001 -0.00000 -0.00721 D96 3.13505 0.00000 -0.00001 0.00001 0.00000 3.13505 D97 -0.00473 -0.00000 -0.00001 -0.00000 -0.00001 -0.00474 D98 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D99 3.12390 -0.00000 -0.00002 0.00001 -0.00001 3.12389 D100 -0.01134 0.00000 -0.00001 0.00001 -0.00000 -0.01134 D101 -0.00161 0.00000 -0.00000 0.00001 0.00001 -0.00160 D102 -3.13959 0.00000 -0.00000 0.00003 0.00002 -3.13957 D103 3.13367 0.00000 -0.00001 0.00001 -0.00000 3.13366 D104 -0.00432 0.00000 -0.00001 0.00002 0.00001 -0.00431 D105 0.00346 -0.00000 0.00001 -0.00001 -0.00001 0.00345 D106 -3.13979 -0.00000 0.00001 -0.00001 -0.00000 -3.13979 D107 3.14144 -0.00000 0.00001 -0.00003 -0.00002 3.14142 D108 -0.00181 -0.00000 0.00001 -0.00002 -0.00001 -0.00183 D109 0.00101 0.00000 0.00000 0.00000 0.00001 0.00101 D110 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D111 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D112 0.00201 -0.00000 -0.00000 -0.00001 -0.00001 0.00200 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002022 0.000006 NO RMS Displacement 0.000432 0.000004 NO Predicted change in Energy=-5.514586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670182 5.269845 7.278622 2 9 0 -1.115451 8.031918 3.891263 3 9 0 3.890921 9.710475 3.948241 4 8 0 3.114874 5.648174 4.846796 5 1 0 3.310135 5.420103 3.916267 6 7 0 5.281513 7.423964 0.936099 7 7 0 4.418377 6.010058 2.463178 8 7 0 4.982682 7.078764 3.075400 9 7 0 2.048247 7.513637 8.466137 10 7 0 -0.476915 9.384296 15.405615 11 6 0 4.621123 6.268069 1.183202 12 6 0 5.485972 7.907873 2.148090 13 6 0 4.947705 7.189364 4.523223 14 6 0 3.542272 6.942940 5.040522 15 6 0 2.432005 8.037788 4.930241 16 6 0 1.069191 7.565978 4.582073 17 6 0 0.118419 8.444850 4.214828 18 6 0 0.358663 9.865374 4.402164 19 6 0 1.645921 10.254214 4.347599 20 6 0 2.668808 9.406239 4.438135 21 6 0 3.081042 7.565833 6.292429 22 6 0 2.302288 6.892625 7.351510 23 6 0 1.021870 5.485144 8.851960 24 6 0 1.322355 6.728986 9.333499 25 6 0 0.937298 7.281707 10.646535 26 6 0 0.398272 6.469921 11.651743 27 6 0 0.030894 7.005964 12.875374 28 6 0 0.204693 8.373685 13.114366 29 6 0 0.749251 9.193437 12.120407 30 6 0 1.111337 8.647243 10.899065 31 6 0 -0.172255 8.933238 14.381799 32 1 0 4.279978 5.597122 0.408543 33 1 0 5.977360 8.836213 2.397443 34 1 0 0.844919 6.509208 4.642637 35 1 0 -0.460625 10.488678 4.754549 36 1 0 3.714656 8.344111 6.705426 37 1 0 0.454017 4.696963 9.323964 38 1 0 0.272648 5.405158 11.488114 39 1 0 -0.384451 6.370780 13.649461 40 1 0 0.884589 10.252572 12.308292 41 1 0 1.534104 9.275051 10.123885 42 1 0 5.318250 8.174015 4.795858 43 1 0 5.597866 6.424419 4.956446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.182953 0.000000 3 F 5.978487 5.280584 0.000000 4 O 2.853777 4.948831 4.232250 0.000000 5 H 3.743988 5.138873 4.329623 0.977767 0.000000 6 N 7.609831 7.072747 4.029252 4.810541 4.096730 7 N 5.593656 6.062227 4.022028 2.740751 1.920342 8 N 5.649063 6.225863 2.979882 2.945019 2.501126 9 N 2.566657 5.586330 5.350975 4.209189 5.164936 10 N 9.358779 11.611071 12.266043 11.762151 12.730345 11 C 6.845337 6.584303 4.475354 4.009361 3.147600 12 C 6.916777 6.828824 3.005679 4.243980 3.748296 13 C 4.692433 6.153953 2.793456 2.416451 2.486025 14 C 3.363489 4.919457 2.995644 1.377177 1.907058 15 C 3.709012 3.696479 2.427064 2.486670 2.941349 16 C 3.592324 2.338158 3.600385 2.816535 3.173312 17 C 4.677121 1.340763 3.988063 4.147231 4.407413 18 C 5.577901 2.407404 3.564672 5.057585 5.357958 19 C 5.782336 3.573796 2.344177 4.860311 5.130720 20 C 5.116187 4.063059 1.351339 3.806446 4.070987 21 C 2.869610 4.857303 3.278812 2.401752 3.209795 22 C 1.743068 4.995223 4.695346 2.912481 3.871043 23 C 1.715242 5.971827 7.080349 4.522010 5.440721 24 C 2.544129 6.103972 6.669919 4.950937 5.916996 25 C 3.990934 7.100022 7.712973 6.406812 7.375123 26 C 4.709791 8.059544 9.057800 7.373093 8.331786 27 C 6.084818 9.114875 10.094944 8.707042 9.671296 28 C 6.770331 9.323369 9.969610 9.178794 10.147533 29 C 6.299649 8.517339 8.770503 8.430331 9.386378 30 C 4.982643 7.378787 7.561118 7.045462 8.000538 31 C 8.201838 10.571346 11.223753 10.607221 11.575686 32 H 7.356366 6.867913 5.440634 4.588917 3.643633 33 H 7.422713 7.292898 2.742724 4.935256 4.592464 34 H 3.027457 2.593503 4.473078 2.436341 2.791246 35 H 6.176366 2.685094 4.493516 6.018569 6.372739 36 H 3.736246 5.598832 3.082222 3.329011 4.061141 37 H 2.447586 6.565013 8.114555 5.294336 6.158208 38 H 4.437480 8.157134 9.406239 7.228029 8.158395 39 H 6.783891 9.925532 11.115127 9.500229 10.454129 40 H 7.123363 8.931845 8.900694 9.047020 9.983091 41 H 4.914846 6.885572 6.624406 6.595508 7.519935 42 H 5.282681 6.498538 2.261953 3.352213 3.519977 43 H 4.706617 6.984791 3.837747 2.603810 2.706351 6 7 8 9 10 6 N 0.000000 7 N 2.253021 0.000000 8 N 2.187480 1.354765 0.000000 9 N 8.195336 6.626747 6.153054 0.000000 10 N 15.696155 14.242753 13.680529 7.617884 0.000000 11 C 1.353982 1.321369 2.090063 7.823828 15.426532 12 C 1.320944 2.200169 1.341875 7.203548 14.611565 13 C 3.610253 2.432023 1.452463 4.904955 12.355998 14 C 4.483596 2.877591 2.440273 3.780562 11.381970 15 C 4.944658 3.760820 3.296379 3.595075 10.954832 16 C 5.572876 4.257658 4.221712 4.005902 11.083582 17 C 6.200791 5.242721 5.179338 4.760780 11.245919 18 C 6.496810 5.924897 5.559411 4.990115 11.045613 19 C 5.732903 5.408365 4.778697 4.963365 11.293490 20 C 4.797906 4.300639 3.553618 4.493533 11.409718 21 C 5.792449 4.344198 3.768653 2.407156 9.950680 22 C 7.093349 5.399309 5.050176 1.300994 8.876993 23 C 9.195892 7.254538 7.183056 2.305882 7.771753 24 C 9.309901 7.569908 7.258384 1.376558 6.867215 25 C 10.638845 8.983448 8.586525 2.458075 5.391634 26 C 11.814451 10.040042 9.743776 3.736287 4.832296 27 C 13.049521 11.342647 10.980209 4.875327 3.509481 28 C 13.228237 11.695711 11.193160 5.073894 2.595332 29 C 12.196769 10.810109 10.208131 4.226442 3.511766 30 C 10.869566 9.436919 8.868888 2.842886 4.834748 31 C 14.587952 13.102381 12.563722 6.476183 1.159513 32 H 2.149125 2.100285 3.130683 8.577790 16.182796 33 H 2.148064 3.228297 2.130173 7.349571 14.531710 34 H 5.853082 4.215305 4.461133 4.132316 11.218515 35 H 7.546203 7.008072 6.639024 5.377843 10.708181 36 H 6.048706 4.892820 4.047973 2.562559 9.713112 37 H 10.054726 8.031858 8.076282 3.348296 7.734611 38 H 11.853662 9.949996 9.785659 4.090327 5.634022 39 H 13.958579 12.179089 11.879316 5.838749 3.489112 40 H 12.516419 11.287730 10.588377 4.859837 3.492994 41 H 10.093810 8.812811 8.148467 2.472863 5.652681 42 H 3.932132 3.306641 2.066920 4.959836 12.149718 43 H 4.154799 2.789135 2.084455 5.109220 12.443833 11 12 13 14 15 11 C 0.000000 12 C 2.089959 0.000000 13 C 3.480112 2.539143 0.000000 14 C 4.061809 3.615969 1.517750 0.000000 15 C 4.686624 4.133275 2.685933 1.563185 0.000000 16 C 5.084596 5.054614 3.897201 2.591232 1.483607 17 C 5.848374 5.776710 4.999336 3.828874 2.455646 18 C 6.439789 5.933124 5.313661 4.368465 2.813838 19 C 5.895302 5.008907 4.508428 3.878250 2.422796 20 C 4.924859 3.927573 3.180432 2.682098 1.473398 21 C 5.491834 4.803772 2.599278 1.472412 1.580995 22 C 6.619297 6.184024 3.884004 2.623120 2.681561 23 C 8.507493 8.410690 6.087241 4.796317 4.887162 24 C 8.804638 8.387824 6.041015 4.837712 4.725777 25 C 10.205524 9.659509 7.320304 6.190964 5.956662 26 C 11.289976 10.875285 8.487092 7.335988 7.195336 27 C 12.582590 12.068386 9.693662 8.585956 8.363918 28 C 12.895392 12.180645 9.884660 8.852876 8.488441 29 C 11.965435 11.114690 8.908453 7.936654 7.474334 30 C 10.600805 9.811405 7.582512 6.567847 6.143489 31 C 14.292745 13.517787 11.244848 10.247851 9.844589 32 H 1.080114 3.133690 4.462251 4.879617 5.460550 33 H 3.147876 1.079562 2.879452 4.062020 4.429683 34 H 5.126944 5.451460 4.160496 2.760825 2.222188 35 H 7.509475 6.986859 6.339481 5.355112 3.795397 36 H 5.968801 4.908888 2.759684 2.182865 2.211404 37 H 9.279286 9.334007 7.032240 5.738432 5.863305 38 H 11.218068 10.985371 8.576086 7.390984 7.389131 39 H 13.434059 13.004079 10.601424 9.479470 9.313224 40 H 12.393772 11.397370 9.300508 8.416497 7.857187 41 H 9.925091 9.005540 6.882599 5.942395 5.413961 42 H 4.143657 2.666391 1.086817 2.174742 2.892581 43 H 3.900749 3.178053 1.093404 2.121650 3.553354 16 17 18 19 20 16 C 0.000000 17 C 1.345828 0.000000 18 C 2.413387 1.452825 0.000000 19 C 2.759385 2.371642 1.345811 0.000000 20 C 2.442551 2.734706 2.355604 1.331749 0.000000 21 C 2.640617 3.723739 4.033898 3.615152 2.644889 22 C 3.105433 4.125223 4.616661 4.555720 3.865274 23 C 4.750163 5.574861 6.279088 6.589593 6.129375 24 C 4.831221 5.531225 5.923150 6.114829 5.739792 25 C 6.072554 6.587133 6.782502 7.001039 6.786457 26 C 7.185521 7.699765 8.005440 8.320338 8.112548 27 C 8.376784 8.779699 8.948684 9.267275 9.160071 28 C 8.613929 8.900240 8.840323 9.081284 9.078271 29 C 7.718644 7.965960 7.757277 7.895937 7.921319 30 C 6.409001 6.760612 6.652825 6.766819 6.689200 31 C 9.972222 10.182844 10.037124 10.282797 10.352382 32 H 5.621734 6.317906 7.038728 6.644014 5.774327 33 H 5.520528 6.146808 6.053746 4.957338 3.928852 34 H 1.082002 2.111287 3.399724 3.841057 3.429458 35 H 3.303371 2.191763 1.088079 2.158267 3.326430 36 H 3.480317 4.375631 4.345337 3.672535 2.713397 37 H 5.576308 6.345278 7.137624 7.554329 7.138200 38 H 7.279905 7.884428 8.373268 8.739919 8.452954 39 H 9.260621 9.673001 9.913472 10.282418 10.167838 40 H 8.182074 8.328207 7.933057 7.997016 8.114129 41 H 5.817968 6.132728 5.870966 5.859756 5.799354 42 H 4.297664 5.239197 5.254826 4.244310 2.943788 43 H 4.685319 5.886975 6.292587 5.536777 4.211802 21 22 23 24 25 21 C 0.000000 22 C 1.476929 0.000000 23 C 3.888529 2.423185 0.000000 24 C 3.611288 2.217054 1.367228 0.000000 25 C 4.861544 3.587726 2.540727 1.475749 0.000000 26 C 6.092662 4.721860 3.032729 2.509044 1.399996 27 C 7.276814 5.973705 4.413931 3.780141 2.421843 28 C 7.447472 6.309037 5.213401 4.271903 2.796303 29 C 6.484727 5.517974 4.950607 3.764151 2.421233 30 C 5.125455 4.133061 3.767959 2.485003 1.399553 31 C 8.825625 7.727382 6.625286 5.707707 4.232122 32 H 6.319286 7.334465 9.050916 9.470136 10.900817 33 H 5.017314 6.467338 8.800417 8.615007 9.791131 34 H 2.972964 3.099828 4.335715 4.720216 6.054097 35 H 4.842675 5.225849 6.634902 6.187171 6.852325 36 H 1.085242 2.125798 4.475756 3.903652 4.937080 37 H 4.931722 3.482472 1.080034 2.209800 2.943410 38 H 6.288938 4.841847 2.741722 2.738023 2.161354 39 H 8.219716 6.866956 5.077215 4.655001 3.405051 40 H 6.945040 6.153763 5.890114 4.632137 3.404445 41 H 4.471521 3.735254 4.030332 2.674322 2.145404 42 H 2.759476 4.155640 6.491600 6.216548 7.363381 43 H 3.069541 4.100778 6.082516 6.126283 7.404928 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408538 1.399280 0.000000 29 C 2.785745 2.423025 1.398746 0.000000 30 C 2.411580 2.786925 2.409231 1.386042 0.000000 31 C 3.721107 2.454582 1.435819 2.455762 3.722746 32 H 11.926398 13.246185 13.629203 12.750187 11.375173 33 H 11.061990 12.185947 12.181545 11.045215 9.797523 34 H 7.023433 8.287784 8.698066 7.945520 6.617028 35 H 8.028661 8.849785 8.648837 7.576102 6.604318 36 H 6.243160 7.309514 7.307204 6.231934 4.945277 37 H 2.926610 4.257115 5.286548 5.303352 4.303223 38 H 1.084563 2.132022 3.385479 3.870143 3.400220 39 H 2.147874 1.084058 2.155237 3.404509 3.870962 40 H 3.869885 3.404532 2.154583 1.084151 2.148119 41 H 3.390165 3.870283 3.394521 2.146802 1.083411 42 H 8.608907 9.726204 9.766571 8.692755 7.427732 43 H 8.477314 9.697360 9.971841 9.082889 7.770754 31 32 33 34 35 31 C 0.000000 32 H 15.040077 0.000000 33 H 13.470411 4.162756 0.000000 34 H 10.087707 5.528027 6.066119 0.000000 35 H 9.756356 8.080124 7.052251 4.189648 0.000000 36 H 8.624491 6.893204 4.890880 3.982130 5.083116 37 H 6.627212 9.743356 9.778415 5.035063 7.433713 38 H 4.584616 11.783566 11.267483 6.957512 8.468811 39 H 2.673488 14.059778 13.158986 9.091392 9.802161 40 H 2.675255 13.221418 11.232423 8.530921 7.676222 41 H 4.599818 10.744992 8.923733 6.178102 5.855049 42 H 11.073045 5.192968 2.573971 4.775537 6.225332 43 H 11.332509 4.806731 3.536843 4.764050 7.298238 36 37 38 39 40 36 H 0.000000 37 H 5.548891 0.000000 38 H 6.584752 2.284290 0.000000 39 H 8.301587 4.713239 2.456752 0.000000 40 H 6.560763 6.321107 4.954249 4.298547 0.000000 41 H 4.160207 4.771305 4.292839 4.954325 2.479728 42 H 2.499379 7.500293 8.826718 10.684510 8.967408 43 H 3.207901 6.965522 8.488788 10.552702 9.535165 41 42 43 41 H 0.000000 42 H 6.627210 0.000000 43 H 7.165381 1.779061 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3238211 0.0641718 0.0618164 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.0082403560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9741561367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000127 0.000127 -0.000091 Rot= 1.000000 -0.000003 0.000007 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1764 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2357 1840. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300259 A.U. after 7 cycles NFock= 7 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 0.000002121 0.000002775 -0.000001790 2 9 -0.000032915 -0.000017378 -0.000005745 3 9 -0.000026348 -0.000001599 0.000007641 4 8 -0.000004390 0.000035225 0.000002657 5 1 0.000007163 -0.000013051 -0.000006771 6 7 -0.000012239 -0.000007238 -0.000025804 7 7 0.000005784 0.000019685 0.000022532 8 7 0.000004716 -0.000036514 -0.000021591 9 7 -0.000007107 -0.000002180 0.000014431 10 7 0.000004912 -0.000001442 -0.000005485 11 6 0.000012991 0.000014186 -0.000003593 12 6 -0.000010295 0.000001829 0.000037389 13 6 -0.000018712 0.000015761 0.000012147 14 6 0.000031359 -0.000046142 -0.000013731 15 6 -0.000029846 0.000025623 0.000023240 16 6 -0.000013714 -0.000005475 -0.000006122 17 6 0.000052701 0.000027354 0.000012062 18 6 -0.000014058 -0.000021904 -0.000008268 19 6 -0.000008975 0.000014938 0.000005526 20 6 0.000041778 -0.000007977 -0.000016043 21 6 -0.000004285 0.000000893 -0.000001636 22 6 -0.000001554 -0.000021383 -0.000002840 23 6 0.000004906 0.000012743 -0.000000327 24 6 0.000010518 0.000007995 -0.000009077 25 6 -0.000000128 0.000013614 0.000005786 26 6 0.000004770 0.000004569 -0.000006386 27 6 0.000002022 0.000012622 0.000003422 28 6 0.000007540 -0.000007523 -0.000016141 29 6 -0.000006856 -0.000003096 0.000015644 30 6 -0.000002592 -0.000022212 -0.000009907 31 6 -0.000013433 0.000003495 0.000017588 32 1 0.000000647 -0.000000644 -0.000005899 33 1 0.000004839 0.000004883 -0.000004152 34 1 0.000000327 -0.000003810 -0.000001801 35 1 0.000000637 0.000004995 -0.000000415 36 1 0.000002419 0.000008159 0.000000008 37 1 -0.000000593 -0.000008421 -0.000002354 38 1 0.000001142 -0.000006598 -0.000001667 39 1 -0.000001049 -0.000001949 0.000004362 40 1 -0.000001284 0.000002407 0.000000878 41 1 0.000001855 0.000002482 -0.000005197 42 1 -0.000002702 0.000004223 -0.000001622 43 1 0.000007929 -0.000003924 -0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052701 RMS 0.000014323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036191 RMS 0.000006295 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= -6.27D-08 DEPred=-5.51D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.81D-03 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00667 0.01056 0.01086 0.01145 Eigenvalues --- 0.01460 0.01480 0.01637 0.01698 0.01735 Eigenvalues --- 0.01788 0.01845 0.01876 0.02015 0.02092 Eigenvalues --- 0.02104 0.02106 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02214 0.02217 0.02301 Eigenvalues --- 0.02381 0.02406 0.02495 0.02522 0.02545 Eigenvalues --- 0.02579 0.02684 0.02717 0.02881 0.03729 Eigenvalues --- 0.04526 0.04944 0.05255 0.05729 0.06501 Eigenvalues --- 0.06620 0.09016 0.09203 0.10982 0.12470 Eigenvalues --- 0.13093 0.15630 0.15864 0.15988 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16087 0.16146 Eigenvalues --- 0.16630 0.17545 0.17751 0.20266 0.20848 Eigenvalues --- 0.21992 0.22503 0.22852 0.23179 0.23356 Eigenvalues --- 0.23700 0.23958 0.24304 0.24545 0.24827 Eigenvalues --- 0.24991 0.24999 0.25165 0.25625 0.25986 Eigenvalues --- 0.27091 0.29966 0.30400 0.30802 0.31994 Eigenvalues --- 0.33085 0.33328 0.33966 0.34461 0.34938 Eigenvalues --- 0.35006 0.35092 0.35186 0.35307 0.35385 Eigenvalues --- 0.35400 0.35432 0.35597 0.35691 0.35779 Eigenvalues --- 0.35959 0.36000 0.36208 0.37212 0.40207 Eigenvalues --- 0.41948 0.42529 0.44723 0.45791 0.46201 Eigenvalues --- 0.46817 0.47960 0.48420 0.48954 0.49950 Eigenvalues --- 0.50337 0.51320 0.52220 0.52838 0.54111 Eigenvalues --- 0.54627 0.56402 0.57754 0.58339 0.60580 Eigenvalues --- 0.64096 0.65150 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.63692690D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48930 -0.27709 -0.21221 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042546 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29392 -0.00001 0.00002 -0.00004 -0.00002 3.29390 R2 3.24134 0.00000 -0.00001 0.00000 -0.00000 3.24133 R3 2.53367 0.00004 0.00002 0.00007 0.00008 2.53376 R4 2.55366 -0.00003 -0.00001 -0.00005 -0.00005 2.55361 R5 1.84771 0.00001 -0.00007 0.00003 -0.00004 1.84767 R6 2.60249 -0.00002 0.00003 -0.00006 -0.00004 2.60245 R7 2.55865 -0.00001 0.00003 -0.00003 0.00000 2.55866 R8 2.49622 0.00002 0.00002 0.00004 0.00006 2.49628 R9 2.56013 -0.00002 -0.00001 -0.00005 -0.00006 2.56008 R10 2.49703 0.00001 -0.00001 0.00003 0.00002 2.49704 R11 2.53578 -0.00001 -0.00002 -0.00002 -0.00003 2.53574 R12 2.74476 0.00000 -0.00001 0.00002 0.00001 2.74477 R13 2.45852 0.00001 0.00000 0.00001 0.00002 2.45854 R14 2.60132 -0.00002 0.00000 -0.00003 -0.00003 2.60129 R15 2.19116 -0.00001 0.00000 -0.00000 -0.00000 2.19116 R16 2.04112 0.00001 0.00000 0.00001 0.00001 2.04113 R17 2.04008 0.00000 -0.00000 0.00001 0.00000 2.04008 R18 2.86813 -0.00001 -0.00001 -0.00003 -0.00004 2.86810 R19 2.05379 0.00000 -0.00001 0.00000 -0.00001 2.05378 R20 2.06623 0.00001 -0.00001 0.00002 0.00001 2.06624 R21 2.95399 0.00002 0.00009 0.00013 0.00022 2.95421 R22 2.78246 0.00001 -0.00001 0.00001 -0.00000 2.78245 R23 2.80361 0.00000 -0.00003 -0.00001 -0.00004 2.80357 R24 2.78432 0.00000 0.00005 -0.00004 0.00001 2.78433 R25 2.98765 0.00000 -0.00011 0.00003 -0.00009 2.98756 R26 2.54325 -0.00001 -0.00001 -0.00001 -0.00001 2.54323 R27 2.04469 0.00000 0.00001 0.00000 0.00001 2.04469 R28 2.74544 -0.00001 -0.00001 -0.00005 -0.00006 2.74538 R29 2.54321 0.00000 0.00001 0.00003 0.00004 2.54325 R30 2.05617 0.00000 -0.00001 0.00001 -0.00000 2.05617 R31 2.51664 0.00001 -0.00002 0.00006 0.00004 2.51668 R32 2.79099 0.00000 0.00002 -0.00000 0.00001 2.79100 R33 2.05081 0.00001 0.00000 0.00001 0.00002 2.05083 R34 2.58369 0.00000 -0.00001 0.00001 -0.00000 2.58369 R35 2.04097 0.00001 0.00000 0.00001 0.00001 2.04098 R36 2.78876 0.00000 0.00000 0.00001 0.00001 2.78878 R37 2.64561 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.64477 -0.00001 -0.00002 -0.00002 -0.00004 2.64473 R39 2.61820 0.00001 0.00002 0.00001 0.00003 2.61822 R40 2.04953 0.00001 -0.00000 0.00001 0.00001 2.04954 R41 2.64426 -0.00001 -0.00001 -0.00001 -0.00002 2.64423 R42 2.04857 0.00000 -0.00001 0.00001 0.00000 2.04858 R43 2.64325 -0.00001 -0.00000 -0.00001 -0.00002 2.64323 R44 2.71330 0.00001 0.00001 0.00003 0.00004 2.71334 R45 2.61924 0.00001 0.00002 0.00002 0.00004 2.61927 R46 2.04875 0.00000 -0.00001 0.00001 -0.00000 2.04875 R47 2.04735 0.00001 0.00000 0.00001 0.00001 2.04736 A1 1.55265 -0.00001 -0.00001 -0.00001 -0.00002 1.55262 A2 1.86627 0.00002 0.00006 0.00006 0.00013 1.86640 A3 1.79342 -0.00001 -0.00004 -0.00001 -0.00005 1.79337 A4 1.79241 0.00000 -0.00003 0.00001 -0.00001 1.79239 A5 1.90853 0.00001 0.00002 0.00000 0.00003 1.90855 A6 2.09497 0.00001 -0.00004 0.00006 0.00003 2.09499 A7 2.27948 -0.00002 0.00001 -0.00007 -0.00006 2.27942 A8 1.95058 0.00000 -0.00001 -0.00000 -0.00001 1.95057 A9 2.00239 0.00000 0.00003 -0.00001 0.00003 2.00241 A10 2.15731 -0.00000 -0.00002 -0.00001 -0.00004 2.15727 A11 2.12349 0.00000 -0.00001 0.00002 0.00001 2.12350 A12 1.92800 0.00000 0.00001 0.00000 0.00001 1.92801 A13 2.21105 -0.00001 0.00001 -0.00004 -0.00003 2.21102 A14 2.14412 0.00000 -0.00002 0.00003 0.00002 2.14413 A15 1.92803 0.00000 -0.00000 0.00001 0.00001 1.92803 A16 1.88687 -0.00000 0.00003 -0.00003 0.00000 1.88687 A17 1.90430 -0.00000 -0.00004 0.00000 -0.00004 1.90426 A18 1.95769 -0.00000 0.00002 -0.00005 -0.00003 1.95766 A19 1.87757 0.00001 -0.00001 0.00006 0.00004 1.87761 A20 1.90891 0.00000 0.00001 0.00001 0.00002 1.90893 A21 1.97369 0.00001 -0.00005 0.00008 0.00003 1.97372 A22 2.01322 -0.00000 -0.00002 -0.00003 -0.00006 2.01317 A23 2.00437 0.00000 -0.00004 0.00005 0.00001 2.00438 A24 2.11757 -0.00000 0.00010 -0.00007 0.00003 2.11760 A25 2.10734 -0.00001 0.00008 -0.00006 0.00002 2.10737 A26 2.03337 0.00000 -0.00008 -0.00003 -0.00010 2.03326 A27 2.16508 -0.00000 -0.00009 -0.00001 -0.00010 2.16498 A28 1.94402 -0.00000 0.00002 0.00001 0.00003 1.94405 A29 2.07643 0.00001 0.00011 0.00002 0.00013 2.07656 A30 2.09329 -0.00000 0.00004 0.00001 0.00006 2.09335 A31 2.10053 -0.00000 0.00006 -0.00005 0.00001 2.10054 A32 2.08044 0.00000 -0.00003 0.00003 -0.00000 2.08043 A33 2.10209 0.00000 -0.00003 0.00002 -0.00000 2.10209 A34 2.11165 -0.00001 -0.00003 -0.00005 -0.00007 2.11157 A35 2.07651 0.00000 0.00005 -0.00002 0.00003 2.07654 A36 2.07888 0.00001 -0.00004 0.00007 0.00003 2.07891 A37 2.02133 -0.00000 -0.00002 0.00004 0.00003 2.02135 A38 2.06844 0.00001 0.00003 0.00002 0.00004 2.06849 A39 2.17466 -0.00001 -0.00003 -0.00005 -0.00008 2.17458 A40 2.15069 -0.00000 0.00004 -0.00008 -0.00005 2.15064 A41 2.06636 0.00001 -0.00002 0.00001 -0.00001 2.06636 A42 2.12543 -0.00000 0.00000 -0.00004 -0.00003 2.12539 A43 2.08363 -0.00000 0.00002 0.00003 0.00006 2.08368 A44 2.19202 0.00000 0.00002 0.00002 0.00004 2.19206 A45 2.03092 -0.00000 -0.00005 -0.00001 -0.00005 2.03087 A46 2.13821 -0.00000 -0.00001 -0.00001 -0.00002 2.13819 A47 1.93210 -0.00000 -0.00003 -0.00004 -0.00008 1.93202 A48 1.94104 0.00000 0.00002 -0.00001 0.00001 1.94106 A49 1.99260 0.00000 0.00001 0.00001 0.00002 1.99262 A50 2.19640 0.00001 -0.00001 0.00003 0.00002 2.19642 A51 2.09410 -0.00001 0.00000 -0.00004 -0.00004 2.09406 A52 1.93284 0.00000 0.00002 0.00000 0.00002 1.93286 A53 2.10365 -0.00001 -0.00001 -0.00004 -0.00006 2.10360 A54 2.24663 0.00000 -0.00001 0.00004 0.00003 2.24666 A55 1.99604 -0.00000 -0.00000 -0.00001 -0.00001 1.99603 A56 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A57 2.21025 0.00001 0.00000 0.00001 0.00001 2.21027 A58 2.12014 0.00000 -0.00000 0.00000 -0.00000 2.12014 A59 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A60 2.07611 -0.00000 0.00000 0.00000 0.00000 2.07611 A61 2.10816 0.00000 -0.00000 -0.00000 -0.00001 2.10816 A62 2.10080 -0.00000 -0.00000 -0.00000 -0.00000 2.10079 A63 2.07415 0.00000 0.00000 0.00001 0.00001 2.07416 A64 2.08988 0.00000 -0.00000 0.00000 -0.00000 2.08987 A65 2.10081 0.00000 -0.00000 0.00001 0.00001 2.10081 A66 2.09249 -0.00000 0.00001 -0.00001 -0.00000 2.09248 A67 2.09420 -0.00000 0.00001 0.00000 0.00001 2.09421 A68 2.09333 0.00000 -0.00000 0.00000 -0.00000 2.09333 A69 2.09565 0.00000 -0.00001 -0.00000 -0.00001 2.09564 A70 2.09085 0.00000 -0.00001 -0.00000 -0.00002 2.09083 A71 2.09208 -0.00000 0.00001 0.00000 0.00001 2.09209 A72 2.10026 0.00000 0.00001 0.00000 0.00001 2.10027 A73 2.10714 0.00000 0.00001 -0.00000 0.00001 2.10715 A74 2.07694 -0.00000 -0.00001 0.00000 -0.00001 2.07694 A75 2.09910 0.00000 -0.00000 -0.00000 -0.00000 2.09910 A76 3.14082 0.00001 0.00004 -0.00002 0.00002 3.14084 A77 3.14161 0.00001 -0.00006 0.00045 0.00039 3.14199 D1 0.00924 -0.00000 0.00001 -0.00006 -0.00005 0.00918 D2 3.13701 0.00000 0.00003 -0.00001 0.00002 3.13703 D3 -0.01016 0.00000 -0.00001 0.00005 0.00005 -0.01011 D4 3.12037 -0.00000 -0.00003 0.00002 -0.00001 3.12036 D5 -0.84278 0.00000 0.00016 0.00016 0.00032 -0.84246 D6 1.70234 0.00001 0.00023 0.00010 0.00033 1.70268 D7 2.92609 0.00000 0.00014 0.00009 0.00022 2.92631 D8 -0.00850 0.00000 -0.00003 0.00010 0.00007 -0.00843 D9 3.13377 0.00000 0.00000 0.00001 0.00001 3.13378 D10 0.00794 -0.00000 0.00003 -0.00007 -0.00004 0.00790 D11 -3.12701 -0.00000 -0.00002 -0.00004 -0.00006 -3.12707 D12 -0.00012 0.00000 -0.00000 0.00004 0.00004 -0.00008 D13 3.12152 -0.00000 -0.00011 -0.00015 -0.00025 3.12127 D14 0.00546 -0.00000 0.00002 -0.00009 -0.00007 0.00539 D15 -3.13679 0.00000 -0.00001 -0.00000 -0.00002 -3.13681 D16 -0.00522 0.00000 -0.00002 0.00002 -0.00000 -0.00522 D17 3.13004 -0.00000 0.00003 -0.00001 0.00002 3.13006 D18 -3.12406 0.00001 0.00010 0.00024 0.00034 -3.12373 D19 0.01119 0.00000 0.00015 0.00020 0.00035 0.01155 D20 -0.85086 -0.00000 -0.00037 0.00010 -0.00027 -0.85113 D21 -2.99899 0.00000 -0.00041 0.00017 -0.00024 -2.99923 D22 1.20973 0.00000 -0.00042 0.00018 -0.00024 1.20948 D23 2.26594 -0.00001 -0.00050 -0.00014 -0.00064 2.26530 D24 0.11781 -0.00000 -0.00054 -0.00007 -0.00061 0.11721 D25 -1.95666 -0.00000 -0.00055 -0.00006 -0.00061 -1.95727 D26 -0.00556 0.00000 -0.00000 0.00005 0.00004 -0.00552 D27 -3.13422 -0.00000 -0.00003 0.00000 -0.00002 -3.13425 D28 -0.00261 -0.00000 0.00000 -0.00001 -0.00001 -0.00261 D29 -3.13416 0.00000 0.00003 0.00000 0.00003 -3.13413 D30 1.16346 0.00000 0.00003 -0.00015 -0.00012 1.16334 D31 -1.34176 -0.00000 0.00000 -0.00011 -0.00010 -1.34186 D32 -2.64651 0.00001 0.00000 -0.00002 -0.00002 -2.64653 D33 -3.01336 -0.00000 0.00008 -0.00021 -0.00013 -3.01349 D34 0.76461 -0.00001 0.00005 -0.00017 -0.00012 0.76449 D35 -0.54015 0.00000 0.00005 -0.00009 -0.00003 -0.54018 D36 -0.91343 0.00000 0.00009 -0.00019 -0.00009 -0.91352 D37 2.86454 -0.00000 0.00007 -0.00015 -0.00008 2.86446 D38 1.55979 0.00001 0.00007 -0.00006 0.00000 1.55979 D39 -0.03893 -0.00000 -0.00024 0.00003 -0.00021 -0.03914 D40 -2.58656 0.00000 0.00004 0.00008 0.00012 -2.58644 D41 2.45296 0.00000 -0.00022 0.00003 -0.00019 2.45277 D42 -0.09467 0.00001 0.00006 0.00007 0.00013 -0.09454 D43 0.07539 0.00001 0.00005 0.00008 0.00012 0.07551 D44 2.66478 0.00000 0.00002 0.00010 0.00012 2.66490 D45 -2.38694 -0.00000 0.00008 -0.00006 0.00002 -2.38692 D46 0.20245 -0.00000 0.00005 -0.00004 0.00001 0.20247 D47 -2.91731 0.00000 0.00051 0.00003 0.00055 -2.91676 D48 0.24156 0.00000 0.00041 0.00001 0.00042 0.24199 D49 -0.29698 -0.00000 0.00023 -0.00001 0.00022 -0.29676 D50 2.86189 -0.00000 0.00013 -0.00003 0.00010 2.86199 D51 2.25183 0.00000 0.00051 0.00007 0.00058 2.25241 D52 -0.87248 0.00000 0.00041 0.00005 0.00045 -0.87203 D53 0.09852 0.00000 -0.00068 -0.00004 -0.00072 0.09781 D54 3.10893 -0.00000 -0.00062 0.00003 -0.00059 3.10834 D55 -2.47517 0.00000 -0.00039 0.00002 -0.00037 -2.47554 D56 0.53523 0.00000 -0.00032 0.00008 -0.00024 0.53499 D57 1.26566 -0.00000 -0.00069 -0.00006 -0.00076 1.26491 D58 -2.00712 -0.00000 -0.00063 0.00000 -0.00063 -2.00775 D59 -0.21142 -0.00000 -0.00021 -0.00011 -0.00032 -0.21174 D60 -2.55697 -0.00000 -0.00019 -0.00004 -0.00022 -2.55719 D61 2.28629 -0.00000 0.00009 -0.00002 0.00007 2.28635 D62 -0.05925 0.00000 0.00011 0.00005 0.00016 -0.05909 D63 3.13588 0.00000 -0.00007 0.00004 -0.00003 3.13585 D64 -0.19977 0.00000 -0.00015 0.00003 -0.00011 -0.19988 D65 -0.02321 0.00000 0.00003 0.00006 0.00009 -0.02311 D66 2.92433 0.00000 -0.00004 0.00006 0.00001 2.92435 D67 -2.82540 -0.00000 0.00004 -0.00012 -0.00009 -2.82549 D68 0.51344 -0.00000 0.00014 -0.00018 -0.00005 0.51339 D69 0.50630 0.00000 0.00012 -0.00012 0.00000 0.50631 D70 -2.43805 0.00000 0.00022 -0.00017 0.00005 -2.43800 D71 -0.27184 0.00000 -0.00022 0.00020 -0.00002 -0.27186 D72 2.65900 0.00000 -0.00032 0.00027 -0.00005 2.65896 D73 2.74604 -0.00000 0.00039 -0.00011 0.00029 2.74633 D74 -0.25977 -0.00000 0.00033 -0.00018 0.00015 -0.25962 D75 -0.08749 -0.00000 0.00025 -0.00007 0.00018 -0.08731 D76 3.03955 -0.00000 0.00028 -0.00002 0.00026 3.03980 D77 1.24049 0.00000 0.00034 -0.00000 0.00033 1.24083 D78 -1.91565 0.00000 0.00036 0.00005 0.00041 -1.91524 D79 -2.70066 -0.00000 0.00029 -0.00009 0.00020 -2.70046 D80 0.42637 -0.00000 0.00032 -0.00003 0.00028 0.42666 D81 0.00951 0.00000 0.00000 -0.00004 -0.00003 0.00948 D82 3.14016 -0.00000 -0.00003 -0.00005 -0.00008 3.14009 D83 -3.11987 0.00000 0.00003 -0.00000 0.00003 -3.11984 D84 0.01078 -0.00000 -0.00000 -0.00001 -0.00001 0.01077 D85 -2.95390 0.00000 0.00024 0.00009 0.00033 -2.95358 D86 0.18841 0.00000 0.00024 0.00008 0.00032 0.18873 D87 0.19909 0.00000 0.00027 0.00010 0.00037 0.19946 D88 -2.94178 0.00000 0.00027 0.00009 0.00036 -2.94142 D89 -3.13179 -0.00000 0.00001 -0.00001 0.00000 -3.13178 D90 0.02297 0.00000 0.00002 -0.00000 0.00001 0.02298 D91 0.00909 -0.00000 0.00001 -0.00000 0.00001 0.00910 D92 -3.11934 0.00000 0.00002 0.00001 0.00002 -3.11932 D93 3.13368 0.00000 -0.00001 0.00001 0.00000 3.13368 D94 -0.00725 -0.00000 -0.00000 0.00000 -0.00000 -0.00725 D95 -0.00721 -0.00000 -0.00001 -0.00000 -0.00001 -0.00721 D96 3.13505 -0.00000 -0.00000 -0.00001 -0.00001 3.13504 D97 -0.00474 0.00000 -0.00001 0.00000 -0.00000 -0.00474 D98 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D99 3.12389 -0.00000 -0.00001 -0.00000 -0.00002 3.12387 D100 -0.01134 -0.00000 -0.00000 -0.00001 -0.00001 -0.01135 D101 -0.00160 -0.00000 0.00000 -0.00001 -0.00000 -0.00160 D102 -3.13957 -0.00000 0.00001 -0.00001 -0.00000 -3.13957 D103 3.13366 -0.00000 -0.00001 -0.00000 -0.00001 3.13365 D104 -0.00431 -0.00000 0.00000 -0.00001 -0.00001 -0.00432 D105 0.00345 0.00000 -0.00000 0.00001 0.00001 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 0.00000 -3.13979 D107 3.14142 0.00000 -0.00001 0.00001 0.00000 3.14142 D108 -0.00183 0.00000 -0.00001 0.00000 -0.00000 -0.00183 D109 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D111 -3.13892 0.00000 -0.00000 0.00000 0.00000 -3.13892 D112 0.00200 0.00000 -0.00001 0.00001 0.00000 0.00201 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001965 0.000006 NO RMS Displacement 0.000425 0.000004 NO Predicted change in Energy=-3.217956D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670406 5.269553 7.278808 2 9 0 -1.115118 8.032129 3.890818 3 9 0 3.891462 9.710513 3.949281 4 8 0 3.114681 5.648126 4.846624 5 1 0 3.310023 5.419990 3.916149 6 7 0 5.280691 7.424435 0.936018 7 7 0 4.418431 6.009902 2.463055 8 7 0 4.982599 7.078606 3.075339 9 7 0 2.048373 7.513429 8.466224 10 7 0 -0.477012 9.384551 15.405492 11 6 0 4.620764 6.268265 1.183074 12 6 0 5.485364 7.908091 2.148106 13 6 0 4.947731 7.189072 4.523181 14 6 0 3.542325 6.942760 5.040553 15 6 0 2.432097 8.037846 4.930593 16 6 0 1.069313 7.566158 4.582220 17 6 0 0.118738 8.445076 4.214601 18 6 0 0.359021 9.865576 4.401825 19 6 0 1.646332 10.254358 4.347592 20 6 0 2.669130 9.406290 4.438559 21 6 0 3.081235 7.565550 6.292560 22 6 0 2.302486 6.892335 7.351649 23 6 0 1.022080 5.484934 8.852126 24 6 0 1.322488 6.728818 9.333603 25 6 0 0.937314 7.281638 10.646572 26 6 0 0.398639 6.469839 11.651954 27 6 0 0.031143 7.005980 12.875523 28 6 0 0.204477 8.373795 13.114249 29 6 0 0.748688 9.193563 12.120126 30 6 0 1.110891 8.647260 10.898846 31 6 0 -0.172596 8.933456 14.381621 32 1 0 4.279609 5.597397 0.408343 33 1 0 5.976570 8.836509 2.397538 34 1 0 0.844920 6.509412 4.642825 35 1 0 -0.460286 10.489011 4.753932 36 1 0 3.714993 8.343718 6.705567 37 1 0 0.454223 4.696740 9.324116 38 1 0 0.273396 5.404996 11.488520 39 1 0 -0.383930 6.370794 13.649757 40 1 0 0.883667 10.252778 12.307810 41 1 0 1.533399 9.275076 10.123519 42 1 0 5.318372 8.173662 4.795886 43 1 0 5.597871 6.424011 4.956244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183574 0.000000 3 F 5.978375 5.280742 0.000000 4 O 2.853904 4.948559 4.232210 0.000000 5 H 3.744122 5.138656 4.329867 0.977746 0.000000 6 N 7.609774 7.071529 4.029375 4.810376 4.096647 7 N 5.593857 6.062020 4.022572 2.740811 1.920429 8 N 5.649110 6.225461 2.980149 2.944969 2.501095 9 N 2.566670 5.586686 5.350414 4.209260 5.165019 10 N 9.358825 11.611371 12.265178 11.762263 12.730450 11 C 6.845437 6.583574 4.475807 4.009296 3.147589 12 C 6.916639 6.827796 3.005575 4.243770 3.748164 13 C 4.692429 6.153761 2.793337 2.416444 2.486006 14 C 3.363553 4.919390 2.995535 1.377159 1.907112 15 C 3.709141 3.696471 2.427043 2.486711 2.941601 16 C 3.592672 2.338142 3.600472 2.816431 3.173399 17 C 4.677711 1.340807 3.988128 4.147054 4.407325 18 C 5.578547 2.407435 3.564685 5.057508 5.357940 19 C 5.782810 3.573871 2.344147 4.860294 5.130801 20 C 5.116352 4.063111 1.351311 3.806420 4.071147 21 C 2.869622 4.857514 3.278459 2.401742 3.209844 22 C 1.743059 4.995648 4.695006 2.912537 3.871122 23 C 1.715239 5.972469 7.080026 4.522130 5.440842 24 C 2.544147 6.104461 6.669412 4.951044 5.917105 25 C 3.990959 7.100417 7.712337 6.406925 7.375234 26 C 4.709829 8.060238 9.057205 7.373237 8.331927 27 C 6.084865 9.115471 10.094273 8.707192 9.671442 28 C 6.770350 9.323612 9.968817 9.178899 10.147631 29 C 6.299665 8.517288 8.769662 8.430414 9.386454 30 C 4.982634 7.378750 7.560326 7.045521 8.000593 31 C 8.201878 10.571550 11.222928 10.607344 11.575801 32 H 7.356542 6.867215 5.441196 4.588896 3.643662 33 H 7.422468 7.291705 2.742164 4.935000 4.592304 34 H 3.027719 2.593440 4.473194 2.436219 2.791348 35 H 6.177183 2.685153 4.493465 6.018567 6.372761 36 H 3.736233 5.599095 3.081620 3.329003 4.061162 37 H 2.447550 6.565696 8.114270 5.294441 6.158310 38 H 4.437528 8.158117 9.405743 7.228195 8.158561 39 H 6.783953 9.926306 11.114492 9.500404 10.454302 40 H 7.123367 8.931527 8.899769 9.047074 9.983136 41 H 4.914811 6.885210 6.623541 6.595517 7.519941 42 H 5.282652 6.498383 2.261575 3.352188 3.519959 43 H 4.706597 6.984655 3.837565 2.603891 2.706309 6 7 8 9 10 6 N 0.000000 7 N 2.253051 0.000000 8 N 2.187499 1.354734 0.000000 9 N 8.195109 6.626900 6.153080 0.000000 10 N 15.695824 14.242903 13.680549 7.617881 0.000000 11 C 1.353983 1.321379 2.090034 7.823804 15.426462 12 C 1.320974 2.200150 1.341857 7.203283 14.611234 13 C 3.610263 2.432019 1.452469 4.905005 12.356078 14 C 4.483429 2.877721 2.440268 3.780579 11.381976 15 C 4.944431 3.761227 3.296539 3.594849 10.954452 16 C 5.572305 4.257861 4.221635 4.005849 11.083361 17 C 6.199724 5.242647 5.179025 4.761067 11.246047 18 C 6.495678 5.924851 5.559158 4.990575 11.045859 19 C 5.732004 5.408458 4.778567 4.963614 11.293463 20 C 4.797478 4.300944 3.553677 4.493367 11.409307 21 C 5.792242 4.344334 3.768662 2.407143 9.950649 22 C 7.093177 5.399469 5.050201 1.301002 8.877000 23 C 9.195771 7.254724 7.183089 2.305860 7.771801 24 C 9.309710 7.570081 7.258418 1.376543 6.867238 25 C 10.638618 8.983621 8.586567 2.458068 5.391649 26 C 11.814270 10.040226 9.743799 3.736252 4.832324 27 C 13.049315 11.342837 10.980246 4.875309 3.509496 28 C 13.227946 11.695868 11.193198 5.073886 2.595352 29 C 12.196440 10.810260 10.208194 4.226468 3.511758 30 C 10.869244 9.437056 8.868937 2.842902 4.834759 31 C 14.587657 13.102553 12.563778 6.476195 1.159512 32 H 2.149109 2.100303 3.130661 8.577822 16.182782 33 H 2.148078 3.228281 2.130168 7.349165 14.531206 34 H 5.852670 4.215553 4.461096 4.132157 11.218240 35 H 7.544993 7.008025 6.638790 5.378529 10.708680 36 H 6.048487 4.892896 4.047949 2.562599 9.713132 37 H 10.054616 8.032029 8.076304 3.348287 7.734721 38 H 11.853541 9.950188 9.785662 4.090269 5.634061 39 H 13.958412 12.179294 11.879350 5.838726 3.489126 40 H 12.516030 11.287858 10.588443 4.859872 3.492979 41 H 10.093426 8.812916 8.148516 2.472898 5.652696 42 H 3.932091 3.306637 2.066924 4.959857 12.149752 43 H 4.154957 2.789006 2.084433 5.109376 12.444106 11 12 13 14 15 11 C 0.000000 12 C 2.089940 0.000000 13 C 3.480102 2.539098 0.000000 14 C 4.061788 3.615732 1.517731 0.000000 15 C 4.686745 4.132979 2.686041 1.563301 0.000000 16 C 5.084439 5.054042 3.897153 2.591232 1.483588 17 C 5.847811 5.775762 4.999194 3.828851 2.455628 18 C 6.439212 5.932149 5.313629 4.368552 2.813865 19 C 5.894943 5.008081 4.508441 3.878359 2.422858 20 C 4.924861 3.927079 3.180446 2.682135 1.473405 21 C 5.491807 4.803506 2.599277 1.472411 1.580948 22 C 6.619305 6.183796 3.884019 2.623149 2.681511 23 C 8.507555 8.410498 6.087248 4.796351 4.887118 24 C 8.804650 8.387586 6.041058 4.837740 4.725598 25 C 10.205515 9.659251 7.320378 6.190991 5.956395 26 C 11.290015 10.875039 8.487104 7.336010 7.195157 27 C 12.582615 12.068132 9.693708 8.585985 8.363685 28 C 12.895340 12.180351 9.884760 8.852890 8.488072 29 C 11.965344 11.114393 8.908620 7.936679 7.473883 30 C 10.600709 9.811107 7.582661 6.567860 6.143045 31 C 14.292697 13.517499 11.244975 10.247881 9.844210 32 H 1.080119 3.133676 4.462253 4.879647 5.460754 33 H 3.147858 1.079564 2.879396 4.061695 4.429168 34 H 5.126893 5.451023 4.160446 2.760792 2.222172 35 H 7.508848 6.985860 6.339518 5.355273 3.795431 36 H 5.968740 4.908609 2.759648 2.182835 2.211314 37 H 9.279349 9.333824 7.032233 5.738457 5.863276 38 H 11.218158 10.985146 8.576029 7.391001 7.389065 39 H 13.434123 13.003841 10.601442 9.479505 9.313049 40 H 12.393627 11.397050 9.300718 8.416514 7.856646 41 H 9.924933 9.005215 6.882795 5.942393 5.413398 42 H 4.143622 2.666300 1.086812 2.174701 2.892607 43 H 3.900745 3.178175 1.093410 2.121669 3.553484 16 17 18 19 20 16 C 0.000000 17 C 1.345821 0.000000 18 C 2.413375 1.452793 0.000000 19 C 2.759424 2.371651 1.345832 0.000000 20 C 2.442568 2.734700 2.355609 1.331769 0.000000 21 C 2.640661 3.723958 4.034284 3.615458 2.644896 22 C 3.105558 4.125631 4.617215 4.556105 3.865293 23 C 4.750349 5.575402 6.279717 6.589986 6.129386 24 C 4.831239 5.531612 5.923677 6.115113 5.739665 25 C 6.072458 6.587405 6.782921 7.001209 6.786218 26 C 7.185601 7.700268 8.006058 8.320639 8.112394 27 C 8.376781 8.780104 8.949209 9.267491 9.159848 28 C 8.613694 8.900346 8.840566 9.081285 9.077894 29 C 7.718242 7.965826 7.757293 7.895779 7.920847 30 C 6.408609 6.760501 6.652884 6.766711 6.688762 31 C 9.971966 10.182911 10.037319 10.282754 10.351978 32 H 5.621678 6.317414 7.038200 6.643727 5.774421 33 H 5.519764 6.145659 6.052520 4.956204 3.928050 34 H 1.082006 2.111282 3.399708 3.841099 3.429485 35 H 3.303367 2.191762 1.088079 2.158243 3.326407 36 H 3.480348 4.375869 4.345782 3.672866 2.713340 37 H 5.576510 6.345842 7.138268 7.554735 7.138231 38 H 7.280184 7.885170 8.374088 8.740373 8.452919 39 H 9.260725 9.673546 9.914117 10.282719 10.167673 40 H 8.181511 8.327841 7.932828 7.996670 8.113540 41 H 5.817368 6.132330 5.870744 5.859444 5.798782 42 H 4.297582 5.239060 5.254809 4.244306 2.943729 43 H 4.685321 5.886904 6.292638 5.536847 4.211830 21 22 23 24 25 21 C 0.000000 22 C 1.476935 0.000000 23 C 3.888504 2.423149 0.000000 24 C 3.611268 2.217042 1.367228 0.000000 25 C 4.861525 3.587725 2.540742 1.475757 0.000000 26 C 6.092619 4.721839 3.032780 2.509047 1.399993 27 C 7.276784 5.973700 4.413985 3.780157 2.421849 28 C 7.447445 6.309035 5.213414 4.271906 2.796298 29 C 6.484730 5.517998 4.950606 3.764163 2.421239 30 C 5.125448 4.133069 3.767925 2.484991 1.399533 31 C 8.825616 7.727400 6.625320 5.707731 4.232138 32 H 6.319314 7.334533 9.051056 9.470213 10.900869 33 H 5.016921 6.466987 8.800099 8.614630 9.790725 34 H 2.972904 3.099815 4.335799 4.720128 6.053912 35 H 4.843178 5.226578 6.635766 6.187950 6.853009 36 H 1.085251 2.125820 4.475728 3.903659 4.937108 37 H 4.931693 3.482433 1.080039 2.209822 2.943462 38 H 6.288876 4.841806 2.741804 2.738022 2.161354 39 H 8.219681 6.866950 5.077290 4.655022 3.405061 40 H 6.945051 6.153791 5.890097 4.632145 3.404447 41 H 4.471524 3.735266 4.030268 2.674300 2.145389 42 H 2.759459 4.155634 6.491569 6.216554 7.363417 43 H 3.069578 4.100836 6.082568 6.126425 7.405144 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408537 1.399268 0.000000 29 C 2.785748 2.423017 1.398738 0.000000 30 C 2.411564 2.786917 2.409229 1.386060 0.000000 31 C 3.721129 2.454588 1.435840 2.455765 3.722764 32 H 11.926520 13.246287 13.629201 12.750124 11.375108 33 H 11.061585 12.185529 12.181094 11.044771 9.797085 34 H 7.023434 8.287709 8.697764 7.945058 6.616564 35 H 8.029583 8.850607 8.649332 7.576319 6.604590 36 H 6.243106 7.309490 7.307245 6.232066 4.945409 37 H 2.926739 4.257238 5.286607 5.303376 4.303207 38 H 1.084568 2.132044 3.385485 3.870151 3.400205 39 H 2.147892 1.084060 2.155227 3.404500 3.870956 40 H 3.869887 3.404525 2.154582 1.084150 2.148138 41 H 3.390154 3.870283 3.394526 2.146824 1.083419 42 H 8.608859 9.726191 9.766634 8.692911 7.427873 43 H 8.477420 9.697532 9.972131 9.083292 7.771122 31 32 33 34 35 31 C 0.000000 32 H 15.040077 0.000000 33 H 13.469963 4.162741 0.000000 34 H 10.087392 5.528083 6.065519 0.000000 35 H 9.756788 8.079520 7.050990 4.189644 0.000000 36 H 8.624555 6.893192 4.890469 3.982072 5.083710 37 H 6.627294 9.743499 9.778113 5.035167 7.434602 38 H 4.584645 11.783763 11.267095 6.957723 8.469957 39 H 2.673485 14.059935 13.158577 9.091430 9.803124 40 H 2.675256 13.221282 11.231962 8.530315 7.676137 41 H 4.599843 10.744842 8.923279 6.177451 5.854988 42 H 11.073135 5.192947 2.573843 4.775450 6.225390 43 H 11.332843 4.806715 3.537024 4.764039 7.298385 36 37 38 39 40 36 H 0.000000 37 H 5.548862 0.000000 38 H 6.584627 2.284507 0.000000 39 H 8.301528 4.713399 2.456784 0.000000 40 H 6.560948 6.321108 4.954256 4.298537 0.000000 41 H 4.160430 4.771250 4.292826 4.954327 2.479754 42 H 2.499325 7.500253 8.826587 10.684457 8.967627 43 H 3.207903 6.965550 8.488760 10.552817 9.535654 41 42 43 41 H 0.000000 42 H 6.627429 0.000000 43 H 7.165838 1.779077 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3238175 0.0641733 0.0618166 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.0047996707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9707155971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000139 0.000229 -0.000144 Rot= 1.000000 -0.000006 0.000005 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2351 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2484 1675. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300262 A.U. after 7 cycles NFock= 7 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 0.000007928 0.000009307 -0.000000523 2 9 -0.000006835 -0.000002695 -0.000001365 3 9 -0.000005276 0.000003865 -0.000002006 4 8 -0.000007329 0.000026252 0.000027245 5 1 0.000012529 -0.000007270 -0.000022691 6 7 -0.000002672 -0.000013836 0.000012725 7 7 0.000001359 0.000002084 0.000004509 8 7 0.000006202 -0.000012775 0.000001746 9 7 0.000001426 -0.000003959 0.000002134 10 7 -0.000008355 0.000000861 -0.000009190 11 6 0.000000322 0.000011419 -0.000014783 12 6 -0.000005420 0.000015734 0.000001394 13 6 -0.000007077 0.000009190 0.000005319 14 6 0.000006637 -0.000036431 -0.000008942 15 6 -0.000008604 0.000021881 0.000001064 16 6 0.000000716 -0.000011818 -0.000001450 17 6 0.000010647 0.000012723 0.000006917 18 6 -0.000002540 -0.000013295 -0.000006127 19 6 -0.000006538 0.000004626 0.000008979 20 6 0.000005924 -0.000007156 -0.000004824 21 6 -0.000001893 0.000002341 -0.000001820 22 6 -0.000001695 -0.000007217 -0.000002547 23 6 -0.000004876 0.000000160 0.000004439 24 6 0.000004069 0.000002860 -0.000003739 25 6 -0.000000126 -0.000002090 0.000002151 26 6 0.000000706 0.000003639 0.000004847 27 6 0.000002139 -0.000002386 -0.000008461 28 6 -0.000007549 0.000006960 -0.000002759 29 6 -0.000002332 -0.000008402 -0.000002639 30 6 -0.000000196 0.000001999 -0.000000290 31 6 0.000014990 -0.000005839 0.000014407 32 1 0.000000766 -0.000000757 -0.000001439 33 1 0.000002253 0.000002723 -0.000003961 34 1 -0.000000385 -0.000001158 0.000000501 35 1 -0.000003382 0.000001895 -0.000002725 36 1 0.000000262 0.000002465 0.000001507 37 1 -0.000000038 -0.000003177 0.000000759 38 1 0.000001663 -0.000003726 -0.000000953 39 1 -0.000000621 -0.000001836 0.000002561 40 1 -0.000001400 0.000002706 0.000000491 41 1 0.000000190 0.000000520 -0.000000570 42 1 0.000001732 0.000000628 -0.000001360 43 1 0.000002679 -0.000001016 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036431 RMS 0.000007898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025788 RMS 0.000003639 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= -2.85D-08 DEPred=-3.22D-08 R= 8.86D-01 Trust test= 8.86D-01 RLast= 2.63D-03 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00617 0.01039 0.01080 0.01134 Eigenvalues --- 0.01455 0.01478 0.01610 0.01691 0.01788 Eigenvalues --- 0.01839 0.01874 0.01995 0.02036 0.02096 Eigenvalues --- 0.02105 0.02147 0.02158 0.02178 0.02188 Eigenvalues --- 0.02198 0.02213 0.02215 0.02217 0.02299 Eigenvalues --- 0.02382 0.02460 0.02508 0.02521 0.02526 Eigenvalues --- 0.02587 0.02691 0.02857 0.02994 0.03978 Eigenvalues --- 0.04554 0.04930 0.05274 0.05682 0.06508 Eigenvalues --- 0.06841 0.08886 0.09200 0.11052 0.12152 Eigenvalues --- 0.13171 0.15605 0.15856 0.15992 0.15997 Eigenvalues --- 0.16001 0.16004 0.16008 0.16055 0.16099 Eigenvalues --- 0.16772 0.17453 0.17733 0.20322 0.21010 Eigenvalues --- 0.22009 0.22378 0.22696 0.23042 0.23278 Eigenvalues --- 0.23606 0.23978 0.24327 0.24610 0.24807 Eigenvalues --- 0.24984 0.25002 0.25177 0.25593 0.25773 Eigenvalues --- 0.27300 0.29848 0.30366 0.30947 0.31998 Eigenvalues --- 0.33305 0.33529 0.34151 0.34460 0.34950 Eigenvalues --- 0.35015 0.35056 0.35205 0.35300 0.35382 Eigenvalues --- 0.35401 0.35433 0.35579 0.35702 0.35743 Eigenvalues --- 0.35955 0.35994 0.36274 0.37090 0.40215 Eigenvalues --- 0.41947 0.42538 0.45778 0.46029 0.46262 Eigenvalues --- 0.46913 0.47648 0.47967 0.49161 0.50173 Eigenvalues --- 0.50550 0.51342 0.52160 0.52974 0.54259 Eigenvalues --- 0.55353 0.56454 0.57678 0.59339 0.60334 Eigenvalues --- 0.64225 0.65748 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.02166317D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92635 0.36086 -0.28721 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010585 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 3.29390 -0.00001 0.00000 -0.00003 -0.00002 3.29388 R2 3.24133 0.00000 -0.00000 0.00001 0.00000 3.24134 R3 2.53376 0.00001 0.00001 0.00003 0.00004 2.53380 R4 2.55361 -0.00000 -0.00001 -0.00002 -0.00003 2.55358 R5 1.84767 0.00003 -0.00002 0.00004 0.00002 1.84769 R6 2.60245 -0.00002 0.00001 -0.00004 -0.00004 2.60241 R7 2.55866 -0.00001 0.00001 -0.00002 -0.00001 2.55864 R8 2.49628 -0.00000 0.00001 0.00001 0.00002 2.49630 R9 2.56008 0.00000 -0.00001 -0.00001 -0.00002 2.56005 R10 2.49704 0.00001 -0.00000 0.00002 0.00002 2.49706 R11 2.53574 0.00000 -0.00001 -0.00000 -0.00001 2.53573 R12 2.74477 0.00000 -0.00000 0.00001 0.00000 2.74477 R13 2.45854 -0.00000 0.00000 0.00001 0.00001 2.45855 R14 2.60129 -0.00000 0.00000 -0.00002 -0.00002 2.60127 R15 2.19116 -0.00001 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00001 0.00001 2.04114 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00002 -0.00002 2.86808 R19 2.05378 -0.00000 -0.00000 0.00000 -0.00000 2.05378 R20 2.06624 0.00000 -0.00000 0.00001 0.00001 2.06625 R21 2.95421 0.00001 0.00003 0.00008 0.00011 2.95432 R22 2.78245 0.00000 -0.00000 0.00000 -0.00000 2.78245 R23 2.80357 0.00000 -0.00001 0.00000 -0.00000 2.80357 R24 2.78433 0.00000 0.00001 -0.00001 -0.00000 2.78433 R25 2.98756 0.00000 -0.00003 0.00001 -0.00002 2.98754 R26 2.54323 0.00000 -0.00000 0.00000 -0.00000 2.54323 R27 2.04469 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74538 -0.00001 -0.00000 -0.00003 -0.00003 2.74535 R29 2.54325 -0.00000 0.00000 0.00001 0.00001 2.54326 R30 2.05617 0.00000 -0.00000 0.00001 0.00000 2.05617 R31 2.51668 0.00001 -0.00000 0.00002 0.00002 2.51670 R32 2.79100 -0.00000 0.00000 -0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00001 0.00001 2.05083 R34 2.58369 0.00000 -0.00000 0.00000 0.00000 2.58369 R35 2.04098 0.00000 0.00000 0.00001 0.00001 2.04099 R36 2.78878 -0.00000 0.00000 0.00000 0.00001 2.78878 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 -0.00001 -0.00001 -0.00001 2.64472 R39 2.61822 -0.00000 0.00001 -0.00000 0.00000 2.61823 R40 2.04954 0.00000 -0.00000 0.00001 0.00001 2.04954 R41 2.64423 0.00000 -0.00000 -0.00000 -0.00001 2.64423 R42 2.04858 0.00000 -0.00000 0.00001 0.00001 2.04858 R43 2.64323 -0.00000 -0.00000 -0.00001 -0.00001 2.64322 R44 2.71334 0.00000 0.00001 0.00001 0.00002 2.71336 R45 2.61927 -0.00000 0.00001 0.00001 0.00001 2.61929 R46 2.04875 0.00000 -0.00000 0.00001 0.00000 2.04875 R47 2.04736 0.00000 0.00000 0.00000 0.00001 2.04737 A1 1.55262 0.00000 -0.00000 -0.00000 -0.00000 1.55262 A2 1.86640 -0.00000 0.00002 0.00001 0.00003 1.86643 A3 1.79337 0.00001 -0.00002 0.00002 0.00000 1.79337 A4 1.79239 0.00000 -0.00001 0.00002 0.00000 1.79240 A5 1.90855 -0.00000 0.00001 -0.00000 0.00001 1.90856 A6 2.09499 0.00000 -0.00001 0.00003 0.00002 2.09501 A7 2.27942 -0.00000 -0.00000 -0.00003 -0.00003 2.27938 A8 1.95057 0.00000 -0.00000 0.00000 -0.00000 1.95057 A9 2.00241 -0.00001 0.00002 -0.00002 -0.00000 2.00241 A10 2.15727 0.00000 -0.00001 0.00001 -0.00000 2.15727 A11 2.12350 0.00000 -0.00001 0.00002 0.00001 2.12351 A12 1.92801 -0.00001 0.00000 -0.00001 -0.00001 1.92800 A13 2.21102 -0.00000 0.00000 -0.00002 -0.00002 2.21100 A14 2.14413 0.00001 -0.00000 0.00003 0.00003 2.14416 A15 1.92803 -0.00000 0.00000 -0.00001 -0.00001 1.92803 A16 1.88687 -0.00000 0.00001 -0.00001 -0.00000 1.88686 A17 1.90426 0.00000 -0.00001 0.00000 -0.00001 1.90425 A18 1.95766 0.00000 0.00000 -0.00001 -0.00000 1.95766 A19 1.87761 0.00000 -0.00000 0.00002 0.00002 1.87763 A20 1.90893 -0.00000 0.00000 0.00000 0.00001 1.90894 A21 1.97372 0.00000 -0.00001 0.00004 0.00003 1.97374 A22 2.01317 -0.00000 -0.00001 -0.00001 -0.00002 2.01315 A23 2.00438 0.00000 -0.00002 0.00002 0.00001 2.00439 A24 2.11760 0.00000 0.00003 -0.00002 0.00001 2.11761 A25 2.10737 -0.00000 0.00002 -0.00004 -0.00003 2.10734 A26 2.03326 -0.00000 -0.00002 -0.00002 -0.00004 2.03322 A27 2.16498 0.00001 -0.00002 0.00002 -0.00000 2.16498 A28 1.94405 -0.00000 0.00000 0.00000 0.00001 1.94406 A29 2.07656 -0.00000 0.00003 -0.00000 0.00003 2.07659 A30 2.09335 0.00000 0.00001 0.00001 0.00002 2.09337 A31 2.10054 -0.00000 0.00002 -0.00003 -0.00001 2.10052 A32 2.08043 0.00000 -0.00001 0.00002 0.00001 2.08044 A33 2.10209 0.00000 -0.00001 0.00001 0.00001 2.10209 A34 2.11157 -0.00000 -0.00001 -0.00002 -0.00003 2.11155 A35 2.07654 -0.00000 0.00001 -0.00002 -0.00001 2.07654 A36 2.07891 0.00000 -0.00001 0.00004 0.00003 2.07895 A37 2.02135 0.00000 -0.00001 0.00002 0.00001 2.02136 A38 2.06849 0.00000 0.00001 0.00001 0.00002 2.06851 A39 2.17458 -0.00000 -0.00001 -0.00002 -0.00003 2.17456 A40 2.15064 0.00000 0.00001 -0.00003 -0.00001 2.15063 A41 2.06636 0.00001 -0.00000 0.00002 0.00002 2.06638 A42 2.12539 -0.00001 -0.00000 -0.00002 -0.00002 2.12537 A43 2.08368 -0.00000 0.00000 0.00001 0.00001 2.08369 A44 2.19206 -0.00001 0.00000 -0.00000 0.00000 2.19206 A45 2.03087 0.00000 -0.00001 0.00000 -0.00001 2.03086 A46 2.13819 -0.00000 -0.00000 0.00001 0.00000 2.13819 A47 1.93202 0.00000 -0.00001 -0.00001 -0.00002 1.93200 A48 1.94106 0.00000 0.00001 -0.00001 -0.00000 1.94105 A49 1.99262 -0.00000 0.00000 0.00001 0.00001 1.99263 A50 2.19642 0.00000 -0.00000 0.00001 0.00001 2.19643 A51 2.09406 0.00000 0.00000 -0.00002 -0.00002 2.09405 A52 1.93286 -0.00000 0.00001 -0.00000 0.00000 1.93286 A53 2.10360 0.00000 -0.00001 -0.00002 -0.00002 2.10357 A54 2.24666 0.00000 0.00000 0.00002 0.00002 2.24668 A55 1.99603 0.00000 -0.00000 -0.00000 -0.00000 1.99603 A56 2.07684 0.00000 0.00000 -0.00000 0.00000 2.07684 A57 2.21027 -0.00000 0.00000 0.00000 0.00000 2.21027 A58 2.12014 -0.00000 -0.00000 -0.00000 -0.00000 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-2.47554 0.00000 -0.00010 0.00004 -0.00005 -2.47559 D56 0.53499 0.00000 -0.00008 0.00007 -0.00002 0.53498 D57 1.26491 0.00000 -0.00017 0.00003 -0.00015 1.26476 D58 -2.00775 -0.00000 -0.00016 0.00005 -0.00011 -2.00785 D59 -0.21174 -0.00000 -0.00006 -0.00004 -0.00010 -0.21184 D60 -2.55719 -0.00000 -0.00005 -0.00002 -0.00007 -2.55726 D61 2.28635 -0.00000 0.00001 -0.00002 -0.00000 2.28635 D62 -0.05909 -0.00000 0.00002 0.00000 0.00002 -0.05907 D63 3.13585 -0.00000 -0.00002 0.00001 -0.00001 3.13584 D64 -0.19988 -0.00000 -0.00004 0.00003 -0.00001 -0.19989 D65 -0.02311 -0.00000 0.00001 0.00001 0.00002 -0.02309 D66 2.92435 -0.00000 -0.00000 0.00003 0.00002 2.92437 D67 -2.82549 -0.00000 0.00001 -0.00007 -0.00006 -2.82555 D68 0.51339 -0.00000 0.00004 -0.00011 -0.00007 0.51332 D69 0.50631 -0.00000 0.00003 -0.00008 -0.00006 0.50625 D70 -2.43800 -0.00000 0.00006 -0.00012 -0.00006 -2.43806 D71 -0.27186 0.00000 -0.00005 0.00014 0.00009 -0.27177 D72 2.65896 0.00000 -0.00009 0.00019 0.00010 2.65906 D73 2.74633 -0.00000 0.00010 -0.00010 -0.00001 2.74632 D74 -0.25962 -0.00000 0.00008 -0.00013 -0.00005 -0.25967 D75 -0.08731 -0.00000 0.00006 -0.00012 -0.00005 -0.08736 D76 3.03980 -0.00000 0.00006 -0.00010 -0.00004 3.03977 D77 1.24083 -0.00000 0.00009 -0.00007 0.00001 1.24084 D78 -1.91524 -0.00000 0.00009 -0.00006 0.00003 -1.91521 D79 -2.70046 -0.00000 0.00008 -0.00009 -0.00002 -2.70048 D80 0.42666 -0.00000 0.00008 -0.00008 0.00000 0.42666 D81 0.00948 0.00000 0.00001 0.00001 0.00002 0.00950 D82 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D83 -3.11984 0.00000 0.00001 0.00000 0.00001 -3.11983 D84 0.01077 -0.00000 -0.00000 -0.00000 -0.00001 0.01076 D85 -2.95358 0.00000 0.00006 0.00006 0.00011 -2.95346 D86 0.18873 0.00000 0.00006 0.00006 0.00012 0.18884 D87 0.19946 0.00000 0.00007 0.00007 0.00014 0.19959 D88 -2.94142 0.00000 0.00007 0.00007 0.00014 -2.94128 D89 -3.13178 0.00000 0.00000 0.00000 0.00001 -3.13178 D90 0.02298 0.00000 0.00000 0.00001 0.00001 0.02299 D91 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D92 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D93 3.13368 -0.00000 -0.00000 -0.00000 -0.00001 3.13368 D94 -0.00725 -0.00000 -0.00000 -0.00001 -0.00001 -0.00725 D95 -0.00721 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D96 3.13504 -0.00000 0.00000 -0.00001 -0.00001 3.13504 D97 -0.00474 -0.00000 -0.00000 -0.00001 -0.00001 -0.00475 D98 -3.13997 0.00000 0.00000 0.00000 0.00001 -3.13996 D99 3.12387 -0.00000 -0.00000 -0.00001 -0.00001 3.12386 D100 -0.01135 0.00000 0.00000 -0.00000 -0.00000 -0.01135 D101 -0.00160 0.00000 0.00000 0.00001 0.00001 -0.00159 D102 -3.13957 0.00000 0.00001 0.00002 0.00003 -3.13954 D103 3.13365 0.00000 -0.00000 -0.00000 -0.00000 3.13365 D104 -0.00432 0.00000 0.00000 0.00001 0.00002 -0.00430 D105 0.00346 -0.00000 -0.00000 -0.00001 -0.00001 0.00345 D106 -3.13979 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D107 3.14142 -0.00000 -0.00001 -0.00002 -0.00003 3.14139 D108 -0.00183 -0.00000 -0.00000 -0.00002 -0.00002 -0.00185 D109 0.00101 0.00000 0.00000 0.00001 0.00001 0.00102 D110 -3.14125 0.00000 -0.00000 0.00001 0.00001 -3.14124 D111 -3.13892 -0.00000 -0.00000 0.00000 -0.00000 -3.13892 D112 0.00201 0.00000 -0.00000 0.00000 0.00000 0.00201 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000524 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-1.395538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670324 5.269535 7.278786 2 9 0 -1.115080 8.032163 3.890644 3 9 0 3.891498 9.710580 3.949478 4 8 0 3.114605 5.648123 4.846568 5 1 0 3.310100 5.419918 3.916134 6 7 0 5.280587 7.424518 0.936077 7 7 0 4.418484 6.009851 2.463074 8 7 0 4.982641 7.078528 3.075390 9 7 0 2.048407 7.513370 8.466236 10 7 0 -0.477290 9.384687 15.405349 11 6 0 4.620759 6.268292 1.183091 12 6 0 5.485240 7.908145 2.148191 13 6 0 4.947726 7.189002 4.523233 14 6 0 3.542306 6.942709 5.040546 15 6 0 2.432069 8.037876 4.930638 16 6 0 1.069303 7.566195 4.582196 17 6 0 0.118774 8.445128 4.214498 18 6 0 0.359031 9.865619 4.401693 19 6 0 1.646351 10.254412 4.347603 20 6 0 2.669139 9.406323 4.438632 21 6 0 3.081220 7.565494 6.292557 22 6 0 2.302473 6.892276 7.351646 23 6 0 1.022005 5.484934 8.852107 24 6 0 1.322493 6.728792 9.333606 25 6 0 0.937351 7.281620 10.646584 26 6 0 0.398768 6.469812 11.652007 27 6 0 0.031295 7.005962 12.875582 28 6 0 0.204569 8.373787 13.114271 29 6 0 0.748682 9.193563 12.120106 30 6 0 1.110865 8.647250 10.898817 31 6 0 -0.172448 8.933455 14.381667 32 1 0 4.279632 5.597440 0.408330 33 1 0 5.976400 8.836586 2.397635 34 1 0 0.844892 6.509452 4.642787 35 1 0 -0.460310 10.489088 4.753668 36 1 0 3.715008 8.343638 6.705574 37 1 0 0.454102 4.696751 9.324068 38 1 0 0.273587 5.404954 11.488599 39 1 0 -0.383703 6.370772 13.649856 40 1 0 0.883613 10.252791 12.307762 41 1 0 1.533309 9.275072 10.123457 42 1 0 5.318357 8.173594 4.795940 43 1 0 5.597861 6.423937 4.956312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183637 0.000000 3 F 5.978360 5.280755 0.000000 4 O 2.853938 4.948502 4.232245 0.000000 5 H 3.744183 5.138744 4.330002 0.977754 0.000000 6 N 7.609725 7.071298 4.029421 4.810302 4.096582 7 N 5.593884 6.062016 4.022749 2.740802 1.920396 8 N 5.649109 6.225453 2.980323 2.944943 2.501045 9 N 2.566667 5.586845 5.350310 4.209266 5.165059 10 N 9.358832 11.611396 12.264970 11.762290 12.730505 11 C 6.845443 6.583460 4.475943 4.009261 3.147553 12 C 6.916564 6.827573 3.005565 4.243683 3.748083 13 C 4.692418 6.153755 2.793415 2.416441 2.485969 14 C 3.363562 4.919394 2.995576 1.377138 1.907122 15 C 3.709146 3.696470 2.427045 2.486733 2.941744 16 C 3.592697 2.338140 3.600487 2.816409 3.173534 17 C 4.677773 1.340827 3.988114 4.147018 4.407435 18 C 5.578633 2.407434 3.564668 5.057507 5.358062 19 C 5.782855 3.573892 2.344130 4.860313 5.130941 20 C 5.116359 4.063118 1.351297 3.806432 4.071273 21 C 2.869618 4.857561 3.278408 2.401731 3.209870 22 C 1.743046 4.995752 4.694953 2.912541 3.871162 23 C 1.715242 5.972573 7.079961 4.522162 5.440904 24 C 2.544150 6.104619 6.669309 4.951062 5.917155 25 C 3.990965 7.100599 7.712202 6.406944 7.375285 26 C 4.709839 8.060486 9.057080 7.373259 8.331978 27 C 6.084876 9.115721 10.094129 8.707214 9.671494 28 C 6.770355 9.323812 9.968646 9.178915 10.147679 29 C 6.299667 8.517424 8.769479 8.430427 9.386501 30 C 4.982628 7.378865 7.560152 7.045527 8.000635 31 C 8.201892 10.571775 11.222751 10.607366 11.575856 32 H 7.356574 6.867118 5.441351 4.588880 3.643652 33 H 7.422383 7.291451 2.742061 4.934920 4.592234 34 H 3.027742 2.593426 4.473221 2.436188 2.791480 35 H 6.177342 2.685148 4.493443 6.018604 6.372906 36 H 3.736230 5.599161 3.081516 3.328992 4.061165 37 H 2.447540 6.565775 8.114209 5.294468 6.158364 38 H 4.437537 8.158403 9.405638 7.228214 8.158606 39 H 6.783973 9.926598 11.114360 9.500435 10.454360 40 H 7.123367 8.931620 8.899566 9.047083 9.983182 41 H 4.914799 6.885255 6.623347 6.595514 7.519976 42 H 5.282635 6.498360 2.261581 3.352177 3.519927 43 H 4.706599 6.984670 3.837631 2.603937 2.706265 6 7 8 9 10 6 N 0.000000 7 N 2.253048 0.000000 8 N 2.187497 1.354723 0.000000 9 N 8.195009 6.626899 6.153050 0.000000 10 N 15.695707 14.242914 13.680537 7.617891 0.000000 11 C 1.353975 1.321387 2.090033 7.823772 15.426427 12 C 1.320984 2.200145 1.341853 7.203149 14.611097 13 C 3.610257 2.432026 1.452471 4.904949 12.356062 14 C 4.483350 2.877720 2.440256 3.780574 11.381983 15 C 4.944369 3.761330 3.296621 3.594823 10.954352 16 C 5.572179 4.257923 4.221670 4.005896 11.083298 17 C 6.199517 5.242669 5.179032 4.761190 11.246030 18 C 6.495474 5.924893 5.559202 4.990749 11.045867 19 C 5.731883 5.408556 4.778661 4.963678 11.293361 20 C 4.797406 4.301054 3.553780 4.493347 11.409178 21 C 5.792147 4.344334 3.768647 2.407135 9.950650 22 C 7.093094 5.399474 5.050184 1.301006 8.877010 23 C 9.195708 7.254747 7.183080 2.305852 7.771803 24 C 9.309621 7.570089 7.258392 1.376534 6.867245 25 C 10.638518 8.983625 8.586536 2.458063 5.391654 26 C 11.814177 10.040228 9.743756 3.736236 4.832344 27 C 13.049215 11.342838 10.980202 4.875298 3.509517 28 C 13.227830 11.695866 11.193159 5.073883 2.595358 29 C 12.196319 10.810261 10.208167 4.226476 3.511745 30 C 10.869124 9.437054 8.868909 2.842907 4.834757 31 C 14.587541 13.102556 12.563741 6.476199 1.159510 32 H 2.149103 2.100318 3.130663 8.577820 16.182772 33 H 2.148079 3.228283 2.130183 7.349009 14.531040 34 H 5.852558 4.215604 4.461115 4.132198 11.218194 35 H 7.544765 7.008068 6.638844 5.378821 10.708795 36 H 6.048381 4.892877 4.047917 2.562583 9.713147 37 H 10.054554 8.032048 8.076292 3.348287 7.734740 38 H 11.853455 9.950184 9.785607 4.090242 5.634094 39 H 13.958322 12.179301 11.879305 5.838717 3.489154 40 H 12.515899 11.287858 10.588421 4.859886 3.492950 41 H 10.093294 8.812909 8.148493 2.472913 5.652690 42 H 3.932058 3.306632 2.066922 4.959792 12.149725 43 H 4.155011 2.789020 2.084431 5.109310 12.444109 11 12 13 14 15 11 C 0.000000 12 C 2.089944 0.000000 13 C 3.480110 2.539077 0.000000 14 C 4.061756 3.615629 1.517721 0.000000 15 C 4.686779 4.132879 2.686092 1.563360 0.000000 16 C 5.084419 5.053891 3.897168 2.591248 1.483586 17 C 5.847728 5.775547 4.999195 3.828863 2.455616 18 C 6.439138 5.931947 5.313678 4.368613 2.813880 19 C 5.894947 5.007939 4.508510 3.878427 2.422874 20 C 4.924897 3.926969 3.180508 2.682185 1.473405 21 C 5.491772 4.803383 2.599249 1.472410 1.580938 22 C 6.619281 6.183683 3.883984 2.623150 2.681506 23 C 8.507555 8.410405 6.087223 4.796355 4.887096 24 C 8.804630 8.387462 6.041009 4.837736 4.725567 25 C 10.205491 9.659116 7.320322 6.190987 5.956353 26 C 11.289997 10.874903 8.487029 7.335999 7.195133 27 C 12.582594 12.067989 9.693632 8.585976 8.363653 28 C 12.895306 12.180198 9.884695 8.852882 8.488018 29 C 11.965304 11.114242 8.908575 7.936677 7.473811 30 C 10.600667 9.810957 7.582615 6.567854 6.142970 31 C 14.292667 13.517345 11.244910 10.247878 9.844161 32 H 1.080122 3.133682 4.462269 4.879634 5.460814 33 H 3.147859 1.079566 2.879387 4.061596 4.429032 34 H 5.126873 5.450888 4.160448 2.760791 2.222176 35 H 7.508755 6.985652 6.339599 5.355375 3.795473 36 H 5.968690 4.908473 2.759599 2.182830 2.211293 37 H 9.279347 9.333735 7.032210 5.738457 5.863249 38 H 11.218144 10.985013 8.575938 7.390981 7.389057 39 H 13.434113 13.003704 10.601362 9.479498 9.313032 40 H 12.393579 11.396895 9.300683 8.416515 7.856559 41 H 9.924879 9.005060 6.882763 5.942387 5.413297 42 H 4.143609 2.666249 1.086811 2.174688 2.892615 43 H 3.900789 3.178223 1.093415 2.121679 3.553546 16 17 18 19 20 16 C 0.000000 17 C 1.345819 0.000000 18 C 2.413383 1.452777 0.000000 19 C 2.759444 2.371649 1.345837 0.000000 20 C 2.442572 2.734684 2.355614 1.331780 0.000000 21 C 2.640671 3.723999 4.034384 3.615519 2.644901 22 C 3.105596 4.125722 4.617354 4.556175 3.865298 23 C 4.750371 5.575481 6.279819 6.590015 6.129364 24 C 4.831278 5.531728 5.923826 6.115154 5.739634 25 C 6.072495 6.587530 6.783080 7.001238 6.786171 26 C 7.185673 7.700442 8.006256 8.320696 8.112365 27 C 8.376847 8.780274 8.949404 9.267538 9.159807 28 C 8.613726 8.900472 8.840726 9.081297 9.077827 29 C 7.718239 7.965901 7.757409 7.895759 7.920761 30 C 6.408596 6.760563 6.652992 6.766692 6.688677 31 C 9.972009 10.183054 10.037493 10.282772 10.351915 32 H 5.621688 6.317356 7.038140 6.643752 5.774480 33 H 5.519583 6.145406 6.052271 4.955999 3.927880 34 H 1.082006 2.111284 3.399713 3.841119 3.429493 35 H 3.303395 2.191760 1.088080 2.158235 3.326421 36 H 3.480360 4.375918 4.345903 3.672932 2.713331 37 H 5.576516 6.345902 7.138348 7.554751 7.138203 38 H 7.280283 7.885376 8.374310 8.740455 8.452908 39 H 9.260816 9.673749 9.914340 10.282787 10.167648 40 H 8.181482 8.327878 7.932907 7.996619 8.113434 41 H 5.817313 6.132333 5.870797 5.859383 5.798669 42 H 4.297567 5.239034 5.254836 4.244342 2.943747 43 H 4.685355 5.886926 6.292703 5.536921 4.211891 21 22 23 24 25 21 C 0.000000 22 C 1.476936 0.000000 23 C 3.888495 2.423137 0.000000 24 C 3.611256 2.217037 1.367229 0.000000 25 C 4.861514 3.587724 2.540747 1.475759 0.000000 26 C 6.092600 4.721829 3.032795 2.509048 1.399992 27 C 7.276767 5.973695 4.413998 3.780160 2.421849 28 C 7.447432 6.309035 5.213417 4.271908 2.796297 29 C 6.484726 5.518006 4.950601 3.764165 2.421237 30 C 5.125439 4.133072 3.767912 2.484986 1.399527 31 C 8.825609 7.727407 6.625333 5.707741 4.232145 32 H 6.319300 7.334535 9.051087 9.470226 10.900879 33 H 5.016787 6.466862 8.799989 8.614484 9.790561 34 H 2.972899 3.099841 4.335825 4.720169 6.053955 35 H 4.843347 5.226807 6.635964 6.188218 6.853303 36 H 1.085255 2.125821 4.475719 3.903640 4.937087 37 H 4.931683 3.482420 1.080043 2.209837 2.943488 38 H 6.288846 4.841785 2.741827 2.738018 2.161353 39 H 8.219666 6.866947 5.077314 4.655030 3.405066 40 H 6.945051 6.153804 5.890090 4.632148 3.404447 41 H 4.471519 3.735272 4.030249 2.674294 2.145386 42 H 2.759426 4.155595 6.491535 6.216494 7.363347 43 H 3.069557 4.100799 6.082549 6.126369 7.405077 26 27 28 29 30 26 C 0.000000 27 C 1.385506 0.000000 28 C 2.408537 1.399265 0.000000 29 C 2.785745 2.423011 1.398734 0.000000 30 C 2.411558 2.786915 2.409231 1.386067 0.000000 31 C 3.721137 2.454594 1.435848 2.455767 3.722774 32 H 11.926543 13.246308 13.629204 12.750114 11.375094 33 H 11.061419 12.185352 12.180907 11.044587 9.796906 34 H 7.023515 8.287784 8.697804 7.945062 6.616557 35 H 8.029924 8.850950 8.649639 7.576573 6.604833 36 H 6.243066 7.309454 7.307222 6.232064 4.945405 37 H 2.926791 4.257284 5.286634 5.303388 4.303210 38 H 1.084572 2.132054 3.385490 3.870152 3.400200 39 H 2.147899 1.084063 2.155223 3.404494 3.870957 40 H 3.869886 3.404521 2.154579 1.084152 2.148146 41 H 3.390152 3.870284 3.394531 2.146833 1.083422 42 H 8.608768 9.726099 9.766553 8.692852 7.427816 43 H 8.477323 9.697434 9.972051 9.083243 7.771075 31 32 33 34 35 31 C 0.000000 32 H 15.040085 0.000000 33 H 13.469770 4.162742 0.000000 34 H 10.087445 5.528095 6.065363 0.000000 35 H 9.757111 8.079433 7.050736 4.189672 0.000000 36 H 8.624535 6.893162 4.890319 3.982071 5.083913 37 H 6.627331 9.743527 9.778010 5.035175 7.434775 38 H 4.584660 11.783794 11.266933 6.957833 8.470320 39 H 2.673484 14.059970 13.158405 9.091533 9.803498 40 H 2.675256 13.221261 11.231773 8.530295 7.676347 41 H 4.599855 10.744811 8.923096 6.177403 5.855167 42 H 11.073052 5.192941 2.573799 4.775428 6.225455 43 H 11.332760 4.806763 3.537088 4.764066 7.298489 36 37 38 39 40 36 H 0.000000 37 H 5.548856 0.000000 38 H 6.584571 2.284585 0.000000 39 H 8.301487 4.713460 2.456800 0.000000 40 H 6.560959 6.321114 4.954259 4.298532 0.000000 41 H 4.160445 4.771240 4.292822 4.954330 2.479764 42 H 2.499269 7.500224 8.826480 10.684358 8.967580 43 H 3.207850 6.965537 8.488638 10.552708 9.535621 41 42 43 41 H 0.000000 42 H 6.627388 0.000000 43 H 7.165817 1.779084 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3238095 0.0641738 0.0618169 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.0022133379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9681293804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000079 0.000074 -0.000053 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2112 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2108 1844. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300263 A.U. after 5 cycles NFock= 5 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 0.000005300 0.000008615 0.000000121 2 9 0.000004376 0.000002281 0.000000826 3 9 0.000004887 0.000001819 -0.000004046 4 8 -0.000005863 0.000013526 0.000021844 5 1 0.000008956 -0.000002294 -0.000017900 6 7 -0.000004752 -0.000004820 0.000018731 7 7 0.000006843 -0.000009488 -0.000001671 8 7 -0.000001653 0.000005328 0.000006448 9 7 0.000003506 -0.000002345 -0.000003070 10 7 0.000009356 -0.000003066 0.000001215 11 6 -0.000003139 0.000008335 -0.000010494 12 6 0.000007315 0.000007887 -0.000012629 13 6 -0.000004884 0.000005747 -0.000001399 14 6 -0.000002987 -0.000019645 0.000000123 15 6 0.000001870 0.000013658 -0.000005431 16 6 0.000006196 -0.000009948 0.000000412 17 6 -0.000007741 0.000001925 0.000001805 18 6 0.000001094 -0.000005135 -0.000002659 19 6 -0.000002915 -0.000000674 0.000006026 20 6 -0.000009003 -0.000004875 0.000001112 21 6 -0.000000999 0.000002203 -0.000001439 22 6 0.000000693 0.000000322 -0.000001170 23 6 -0.000005012 -0.000005279 0.000005304 24 6 0.000000030 -0.000000508 -0.000000350 25 6 0.000000042 -0.000006883 0.000000030 26 6 -0.000002364 0.000001426 0.000006261 27 6 0.000003344 -0.000007313 -0.000007882 28 6 0.000006778 0.000005081 0.000009519 29 6 0.000002147 -0.000006750 -0.000007046 30 6 -0.000001498 0.000009923 0.000002562 31 6 -0.000018828 0.000000817 -0.000008177 32 1 0.000000680 0.000000104 0.000001272 33 1 0.000000321 0.000001082 -0.000002229 34 1 -0.000000244 -0.000000074 0.000001007 35 1 -0.000003887 -0.000000818 -0.000002346 36 1 -0.000000995 -0.000000063 0.000001282 37 1 0.000000924 -0.000000299 0.000001769 38 1 0.000001514 -0.000001328 -0.000000386 39 1 0.000000645 -0.000001445 0.000000837 40 1 -0.000000903 0.000001299 0.000000160 41 1 -0.000001085 -0.000000316 0.000001208 42 1 0.000002500 0.000000634 -0.000001032 43 1 -0.000000566 0.000001350 0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021844 RMS 0.000006036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019354 RMS 0.000003018 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= -7.46D-09 DEPred=-1.40D-08 R= 5.35D-01 Trust test= 5.35D-01 RLast= 1.01D-03 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00140 0.00578 0.01017 0.01076 0.01129 Eigenvalues --- 0.01462 0.01481 0.01513 0.01695 0.01788 Eigenvalues --- 0.01839 0.01874 0.01964 0.02064 0.02099 Eigenvalues --- 0.02101 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02213 0.02215 0.02217 0.02291 0.02381 Eigenvalues --- 0.02436 0.02467 0.02495 0.02523 0.02563 Eigenvalues --- 0.02576 0.02702 0.02909 0.03883 0.04451 Eigenvalues --- 0.04833 0.05286 0.05698 0.05922 0.06541 Eigenvalues --- 0.07097 0.08819 0.09194 0.10968 0.11937 Eigenvalues --- 0.13110 0.15687 0.15868 0.15985 0.15995 Eigenvalues --- 0.15999 0.16002 0.16006 0.16030 0.16107 Eigenvalues --- 0.16817 0.17460 0.17717 0.20307 0.20970 Eigenvalues --- 0.22023 0.22427 0.22678 0.22975 0.23277 Eigenvalues --- 0.23665 0.23960 0.24333 0.24599 0.24826 Eigenvalues --- 0.24988 0.25005 0.25234 0.25727 0.25869 Eigenvalues --- 0.27624 0.29906 0.30400 0.31076 0.32040 Eigenvalues --- 0.33301 0.33625 0.34181 0.34424 0.34961 Eigenvalues --- 0.34991 0.35058 0.35205 0.35293 0.35377 Eigenvalues --- 0.35399 0.35434 0.35510 0.35667 0.35738 Eigenvalues --- 0.35955 0.36000 0.36299 0.36760 0.40369 Eigenvalues --- 0.41945 0.42539 0.45788 0.46089 0.46513 Eigenvalues --- 0.46863 0.47077 0.47971 0.49245 0.49942 Eigenvalues --- 0.50469 0.51327 0.52308 0.53260 0.54292 Eigenvalues --- 0.55754 0.56613 0.57695 0.60103 0.60431 Eigenvalues --- 0.64489 0.65551 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.28507409D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02176 0.00624 -0.02800 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011309 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 3.29388 -0.00000 -0.00000 -0.00002 -0.00002 3.29386 R2 3.24134 0.00000 -0.00000 0.00001 0.00001 3.24134 R3 2.53380 -0.00001 0.00000 0.00000 0.00001 2.53380 R4 2.55358 0.00001 -0.00000 -0.00000 -0.00000 2.55358 R5 1.84769 0.00002 -0.00000 0.00003 0.00003 1.84772 R6 2.60241 -0.00001 -0.00000 -0.00002 -0.00003 2.60239 R7 2.55864 -0.00001 -0.00000 -0.00001 -0.00001 2.55863 R8 2.49630 -0.00001 0.00000 -0.00001 -0.00001 2.49629 R9 2.56005 0.00001 -0.00000 0.00000 -0.00000 2.56005 R10 2.49706 0.00000 0.00000 0.00001 0.00001 2.49707 R11 2.53573 0.00001 -0.00000 0.00001 0.00001 2.53574 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04114 -0.00000 0.00000 0.00000 0.00000 2.04114 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04009 R18 2.86808 0.00000 -0.00000 -0.00000 -0.00000 2.86807 R19 2.05378 -0.00000 -0.00000 -0.00000 -0.00000 2.05378 R20 2.06625 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95432 0.00000 0.00001 0.00004 0.00005 2.95437 R22 2.78245 -0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 0.00000 2.80357 R24 2.78433 -0.00000 0.00000 -0.00001 -0.00001 2.78432 R25 2.98754 0.00000 -0.00000 0.00000 0.00000 2.98754 R26 2.54323 0.00000 -0.00000 0.00000 0.00000 2.54323 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74535 -0.00000 -0.00000 -0.00001 -0.00001 2.74534 R29 2.54326 -0.00000 0.00000 -0.00000 0.00000 2.54326 R30 2.05617 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00001 2.51671 R32 2.79100 -0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 0.00000 0.00000 2.05084 R34 2.58369 -0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78878 -0.00000 0.00000 -0.00000 -0.00000 2.78878 R37 2.64560 0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.64472 0.00001 -0.00000 0.00000 0.00000 2.64472 R39 2.61823 -0.00001 0.00000 -0.00001 -0.00001 2.61822 R40 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64423 0.00000 -0.00000 0.00000 0.00000 2.64423 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64322 0.00000 -0.00000 -0.00000 -0.00000 2.64322 R44 2.71336 -0.00000 0.00000 -0.00000 -0.00000 2.71336 R45 2.61929 -0.00001 0.00000 -0.00000 -0.00000 2.61928 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55262 0.00001 -0.00000 0.00001 0.00001 1.55263 A2 1.86643 -0.00001 0.00000 -0.00001 -0.00001 1.86642 A3 1.79337 0.00001 -0.00000 0.00002 0.00002 1.79338 A4 1.79240 -0.00000 -0.00000 -0.00000 -0.00000 1.79239 A5 1.90856 -0.00000 0.00000 0.00000 0.00001 1.90857 A6 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A7 2.27938 0.00000 -0.00000 -0.00000 -0.00001 2.27938 A8 1.95057 0.00000 -0.00000 0.00000 0.00000 1.95057 A9 2.00241 -0.00000 0.00000 -0.00001 -0.00001 2.00240 A10 2.15727 0.00000 -0.00000 0.00001 0.00001 2.15728 A11 2.12351 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92800 -0.00001 0.00000 -0.00001 -0.00001 1.92799 A13 2.21100 0.00000 -0.00000 -0.00001 -0.00001 2.21099 A14 2.14416 0.00000 0.00000 0.00002 0.00002 2.14419 A15 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A16 1.88686 -0.00000 -0.00000 -0.00001 -0.00001 1.88686 A17 1.90425 0.00000 -0.00000 -0.00000 -0.00000 1.90424 A18 1.95766 0.00000 -0.00000 0.00001 0.00001 1.95767 A19 1.87763 -0.00000 0.00000 -0.00000 -0.00000 1.87763 A20 1.90894 -0.00000 0.00000 -0.00000 -0.00000 1.90893 A21 1.97374 0.00000 0.00000 0.00001 0.00002 1.97376 A22 2.01315 -0.00000 -0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 -0.00000 -0.00000 2.00438 A24 2.11761 -0.00000 0.00000 0.00000 0.00000 2.11762 A25 2.10734 -0.00000 0.00000 -0.00002 -0.00002 2.10732 A26 2.03322 -0.00000 -0.00000 -0.00002 -0.00002 2.03320 A27 2.16498 0.00000 -0.00000 0.00002 0.00002 2.16500 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07659 -0.00000 0.00000 -0.00001 -0.00001 2.07658 A30 2.09337 0.00000 0.00000 0.00000 0.00001 2.09337 A31 2.10052 -0.00000 -0.00000 -0.00001 -0.00001 2.10051 A32 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A33 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A34 2.11155 0.00000 -0.00000 0.00000 -0.00000 2.11154 A35 2.07654 -0.00000 0.00000 -0.00001 -0.00001 2.07652 A36 2.07895 0.00000 0.00000 0.00002 0.00002 2.07897 A37 2.02136 0.00000 0.00000 0.00000 0.00000 2.02137 A38 2.06851 -0.00000 0.00000 -0.00000 0.00000 2.06851 A39 2.17456 0.00000 -0.00000 0.00000 -0.00000 2.17456 A40 2.15063 0.00000 -0.00000 0.00000 -0.00000 2.15063 A41 2.06638 0.00000 0.00000 0.00001 0.00001 2.06639 A42 2.12537 0.00000 -0.00000 -0.00001 -0.00001 2.12536 A43 2.08369 -0.00000 0.00000 -0.00000 -0.00000 2.08369 A44 2.19206 -0.00000 0.00000 -0.00001 -0.00001 2.19205 A45 2.03086 0.00000 -0.00000 0.00000 0.00000 2.03086 A46 2.13819 -0.00000 -0.00000 0.00001 0.00001 2.13820 A47 1.93200 0.00000 -0.00000 0.00001 0.00000 1.93201 A48 1.94105 -0.00000 0.00000 -0.00001 -0.00001 1.94105 A49 1.99263 -0.00000 0.00000 -0.00000 -0.00000 1.99263 A50 2.19643 -0.00000 0.00000 -0.00000 0.00000 2.19643 A51 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A52 1.93286 -0.00001 0.00000 -0.00001 -0.00001 1.93285 A53 2.10357 0.00000 -0.00000 0.00001 0.00000 2.10358 A54 2.24668 0.00000 0.00000 0.00001 0.00001 2.24669 A55 1.99603 0.00000 -0.00000 0.00001 0.00000 1.99603 A56 2.07684 0.00000 -0.00000 0.00000 0.00000 2.07684 A57 2.21027 -0.00000 0.00000 -0.00001 -0.00001 2.21026 A58 2.12014 -0.00000 -0.00000 -0.00000 -0.00000 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2.65916 D73 2.74632 -0.00000 0.00001 -0.00007 -0.00007 2.74626 D74 -0.25967 -0.00000 0.00000 -0.00007 -0.00006 -0.25973 D75 -0.08736 -0.00000 0.00000 -0.00010 -0.00010 -0.08746 D76 3.03977 -0.00000 0.00001 -0.00012 -0.00011 3.03965 D77 1.24084 -0.00000 0.00001 -0.00008 -0.00007 1.24077 D78 -1.91521 -0.00000 0.00001 -0.00010 -0.00009 -1.91530 D79 -2.70048 -0.00000 0.00001 -0.00007 -0.00006 -2.70054 D80 0.42666 -0.00000 0.00001 -0.00009 -0.00008 0.42658 D81 0.00950 0.00000 -0.00000 0.00003 0.00003 0.00953 D82 3.14009 0.00000 -0.00000 0.00003 0.00003 3.14011 D83 -3.11983 -0.00000 0.00000 0.00000 0.00000 -3.11982 D84 0.01076 0.00000 -0.00000 -0.00000 -0.00000 0.01076 D85 -2.95346 0.00000 0.00001 0.00004 0.00005 -2.95342 D86 0.18884 0.00000 0.00001 0.00004 0.00005 0.18890 D87 0.19959 0.00000 0.00001 0.00004 0.00005 0.19965 D88 -2.94128 0.00000 0.00001 0.00004 0.00006 -2.94123 D89 -3.13178 0.00000 0.00000 0.00001 0.00001 -3.13177 D90 0.02299 0.00000 0.00000 0.00001 0.00001 0.02300 D91 0.00910 -0.00000 0.00000 -0.00000 0.00000 0.00910 D92 -3.11931 0.00000 0.00000 0.00000 0.00000 -3.11930 D93 3.13368 -0.00000 -0.00000 -0.00001 -0.00001 3.13367 D94 -0.00725 -0.00000 -0.00000 -0.00001 -0.00001 -0.00726 D95 -0.00722 0.00000 -0.00000 0.00000 0.00000 -0.00722 D96 3.13504 -0.00000 -0.00000 -0.00000 -0.00000 3.13503 D97 -0.00475 0.00000 -0.00000 0.00000 0.00000 -0.00475 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12386 0.00000 -0.00000 0.00000 -0.00000 3.12386 D100 -0.01135 -0.00000 -0.00000 -0.00000 -0.00000 -0.01136 D101 -0.00159 -0.00000 0.00000 -0.00001 -0.00001 -0.00160 D102 -3.13954 -0.00000 0.00000 -0.00001 -0.00001 -3.13955 D103 3.13365 -0.00000 -0.00000 -0.00000 -0.00000 3.13365 D104 -0.00430 -0.00000 0.00000 -0.00001 -0.00001 -0.00431 D105 0.00345 0.00000 -0.00000 0.00001 0.00001 0.00345 D106 -3.13980 0.00000 -0.00000 0.00000 0.00000 -3.13979 D107 3.14139 0.00000 -0.00000 0.00001 0.00001 3.14141 D108 -0.00185 0.00000 -0.00000 0.00001 0.00001 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00201 0.00000 0.00000 0.00001 0.00001 0.00201 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000777 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-6.476042D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670176 5.269628 7.278717 2 9 0 -1.115104 8.032119 3.890495 3 9 0 3.891418 9.710640 3.949412 4 8 0 3.114585 5.648154 4.846595 5 1 0 3.310222 5.419891 3.916190 6 7 0 5.280666 7.424460 0.936165 7 7 0 4.418631 6.009772 2.463171 8 7 0 4.982724 7.078490 3.075473 9 7 0 2.048375 7.513401 8.466228 10 7 0 -0.476878 9.384582 15.405524 11 6 0 4.620835 6.268244 1.183179 12 6 0 5.485310 7.908114 2.148267 13 6 0 4.947715 7.189031 4.523309 14 6 0 3.542271 6.942734 5.040549 15 6 0 2.432017 8.037912 4.930584 16 6 0 1.069270 7.566193 4.582113 17 6 0 0.118736 8.445110 4.214384 18 6 0 0.358950 9.865606 4.401544 19 6 0 1.646264 10.254430 4.347528 20 6 0 2.669069 9.406356 4.438570 21 6 0 3.081138 7.565551 6.292524 22 6 0 2.302384 6.892335 7.351609 23 6 0 1.021849 5.485013 8.852041 24 6 0 1.322428 6.728833 9.333579 25 6 0 0.937340 7.281631 10.646585 26 6 0 0.398777 6.469801 11.652000 27 6 0 0.031348 7.005920 12.875598 28 6 0 0.204642 8.373738 13.114323 29 6 0 0.748741 9.193531 12.120165 30 6 0 1.110881 8.647253 10.898849 31 6 0 -0.172345 8.933376 14.381739 32 1 0 4.279732 5.597371 0.408424 33 1 0 5.976459 8.836569 2.397683 34 1 0 0.844874 6.509447 4.642713 35 1 0 -0.460433 10.489075 4.753424 36 1 0 3.714915 8.343701 6.705550 37 1 0 0.453903 4.696844 9.323977 38 1 0 0.273583 5.404948 11.488561 39 1 0 -0.383637 6.370714 13.649870 40 1 0 0.883689 10.252754 12.307848 41 1 0 1.533313 9.275091 10.123495 42 1 0 5.318322 8.173640 4.795988 43 1 0 5.597840 6.423995 4.956460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183550 0.000000 3 F 5.978359 5.280736 0.000000 4 O 2.853913 4.948503 4.232281 0.000000 5 H 3.744185 5.138863 4.330060 0.977769 0.000000 6 N 7.609659 7.071294 4.029428 4.810263 4.096522 7 N 5.593863 6.062126 4.022847 2.740806 1.920363 8 N 5.649090 6.225526 2.980425 2.944941 2.501003 9 N 2.566658 5.586949 5.350354 4.209239 5.165064 10 N 9.358829 11.611735 12.265024 11.762248 12.730503 11 C 6.845378 6.583450 4.475957 4.009229 3.147500 12 C 6.916529 6.827606 3.005614 4.243670 3.748041 13 C 4.692403 6.153781 2.793498 2.416440 2.485927 14 C 3.363543 4.919403 2.995628 1.377124 1.907113 15 C 3.709114 3.696469 2.427049 2.486744 2.941814 16 C 3.592627 2.338143 3.600484 2.816405 3.173631 17 C 4.677690 1.340831 3.988096 4.147018 4.407545 18 C 5.578570 2.407422 3.564656 5.057518 5.358167 19 C 5.782792 3.573891 2.344125 4.860330 5.131040 20 C 5.116321 4.063112 1.351296 3.806449 4.071346 21 C 2.869609 4.857559 3.278434 2.401717 3.209876 22 C 1.743037 4.995762 4.694977 2.912517 3.871167 23 C 1.715245 5.972542 7.079980 4.522141 5.440912 24 C 2.544143 6.104693 6.669342 4.951032 5.917158 25 C 3.990957 7.100740 7.712249 6.406912 7.375288 26 C 4.709827 8.060623 9.057121 7.373212 8.331962 27 C 6.084862 9.115894 10.094179 8.707168 9.671479 28 C 6.770346 9.324025 9.968711 9.178883 10.147684 29 C 6.299657 8.517644 8.769550 8.430406 9.386520 30 C 4.982621 7.379053 7.560215 7.045509 8.000656 31 C 8.201881 10.572004 11.222823 10.607336 11.575862 32 H 7.356502 6.867101 5.441357 4.588846 3.643606 33 H 7.422374 7.291494 2.742127 4.934925 4.592207 34 H 3.027671 2.593430 4.473224 2.436181 2.791579 35 H 6.177316 2.685121 4.493440 6.018633 6.373024 36 H 3.736229 5.599170 3.081553 3.328977 4.061154 37 H 2.447547 6.565712 8.114222 5.294447 6.158370 38 H 4.437518 8.158498 9.405662 7.228150 8.158567 39 H 6.783961 9.926768 11.114408 9.500384 10.454338 40 H 7.123361 8.931866 8.899650 9.047074 9.983214 41 H 4.914797 6.885448 6.623417 6.595512 7.520014 42 H 5.282632 6.498378 2.261661 3.352178 3.519892 43 H 4.706589 6.984695 3.837714 2.603950 2.706212 6 7 8 9 10 6 N 0.000000 7 N 2.253041 0.000000 8 N 2.187488 1.354723 0.000000 9 N 8.194966 6.626893 6.153031 0.000000 10 N 15.695660 14.242888 13.680478 7.617877 0.000000 11 C 1.353968 1.321390 2.090033 7.823731 15.426384 12 C 1.320981 2.200153 1.341857 7.203121 14.611041 13 C 3.610247 2.432026 1.452472 4.904895 12.355940 14 C 4.483307 2.877725 2.440258 3.780564 11.381955 15 C 4.944341 3.761398 3.296670 3.594867 10.954431 16 C 5.572153 4.258002 4.221722 4.005968 11.083471 17 C 6.199514 5.242778 5.179107 4.761277 11.246286 18 C 6.495486 5.925011 5.559295 4.990859 11.046155 19 C 5.731929 5.408692 4.778774 4.963730 11.293521 20 C 4.797415 4.301157 3.553870 4.493392 11.409274 21 C 5.792099 4.344340 3.768644 2.407136 9.950634 22 C 7.093042 5.399468 5.050170 1.301006 8.877000 23 C 9.195655 7.254734 7.183066 2.305855 7.771806 24 C 9.309571 7.570075 7.258369 1.376533 6.867243 25 C 10.638474 8.983612 8.586509 2.458063 5.391652 26 C 11.814116 10.040191 9.743710 3.736231 4.832355 27 C 13.049160 11.342804 10.980157 4.875293 3.509537 28 C 13.227799 11.695857 11.193134 5.073886 2.595357 29 C 12.196303 10.810271 10.208157 4.226481 3.511727 30 C 10.869103 9.437064 8.868901 2.842914 4.834744 31 C 14.587516 13.102550 12.563718 6.476203 1.159509 32 H 2.149100 2.100321 3.130664 8.577780 16.182747 33 H 2.148072 3.228297 2.130200 7.349004 14.530995 34 H 5.852521 4.215664 4.461149 4.132263 11.218356 35 H 7.544770 7.008187 6.638943 5.379002 10.709220 36 H 6.048337 4.892875 4.047908 2.562565 9.713090 37 H 10.054497 8.032030 8.076278 3.348293 7.734756 38 H 11.853370 9.950121 9.785541 4.090227 5.634117 39 H 13.958259 12.179257 11.879253 5.838712 3.489186 40 H 12.515903 11.287887 10.588427 4.859897 3.492915 41 H 10.093291 8.812942 8.148503 2.472929 5.652671 42 H 3.932038 3.306630 2.066918 4.959751 12.149608 43 H 4.155033 2.789016 2.084429 5.109204 12.443882 11 12 13 14 15 11 C 0.000000 12 C 2.089949 0.000000 13 C 3.480110 2.539077 0.000000 14 C 4.061716 3.615612 1.517719 0.000000 15 C 4.686757 4.132884 2.686114 1.563384 0.000000 16 C 5.084392 5.053902 3.897184 2.591254 1.483587 17 C 5.847722 5.775580 4.999221 3.828873 2.455610 18 C 6.439142 5.931998 5.313722 4.368642 2.813886 19 C 5.894986 5.008016 4.508564 3.878459 2.422873 20 C 4.924907 3.927013 3.180556 2.682218 1.473401 21 C 5.491728 4.803359 2.599231 1.472409 1.580938 22 C 6.619232 6.183655 3.883952 2.623139 2.681513 23 C 8.507502 8.410380 6.087201 4.796348 4.887095 24 C 8.804581 8.387431 6.040959 4.837723 4.725594 25 C 10.205446 9.659085 7.320259 6.190974 5.956399 26 C 11.289934 10.874857 8.486953 7.335974 7.195170 27 C 12.582536 12.067945 9.693551 8.585952 8.363700 28 C 12.895273 12.180174 9.884624 8.852873 8.488084 29 C 11.965286 11.114231 8.908514 7.936678 7.473885 30 C 10.600646 9.810945 7.582560 6.567855 6.143036 31 C 14.292638 13.517325 11.244839 10.247872 9.844232 32 H 1.080123 3.133688 4.462270 4.879593 5.460789 33 H 3.147861 1.079567 2.879407 4.061603 4.429053 34 H 5.126835 5.450888 4.160456 2.760790 2.222183 35 H 7.508752 6.985704 6.339661 5.355428 3.795504 36 H 5.968651 4.908448 2.759571 2.182830 2.211298 37 H 9.279289 9.333709 7.032194 5.738449 5.863239 38 H 11.218056 10.984946 8.575850 7.390939 7.389073 39 H 13.434047 13.003653 10.601277 9.479471 9.313077 40 H 12.393581 11.396901 9.300632 8.416528 7.856646 41 H 9.924876 9.005064 6.882723 5.942402 5.413373 42 H 4.143599 2.666236 1.086811 2.174694 2.892627 43 H 3.900827 3.178242 1.093417 2.121680 3.553566 16 17 18 19 20 16 C 0.000000 17 C 1.345821 0.000000 18 C 2.413392 1.452770 0.000000 19 C 2.759451 2.371647 1.345838 0.000000 20 C 2.442573 2.734676 2.355617 1.331783 0.000000 21 C 2.640667 3.723992 4.034397 3.615514 2.644903 22 C 3.105601 4.125724 4.617375 4.556168 3.865301 23 C 4.750351 5.575450 6.279805 6.589982 6.129355 24 C 4.831323 5.531784 5.923900 6.115178 5.739659 25 C 6.072577 6.587640 6.783214 7.001301 6.786221 26 C 7.185745 7.700545 8.006384 8.320754 8.112408 27 C 8.376937 8.780406 8.949565 9.267618 9.159864 28 C 8.613844 8.900639 8.840927 9.081407 9.077907 29 C 7.718367 7.966078 7.757623 7.895880 7.920850 30 C 6.408711 6.760716 6.653176 6.766790 6.688751 31 C 9.972135 10.183233 10.037710 10.282894 10.352003 32 H 5.621655 6.317344 7.038136 6.643786 5.774485 33 H 5.519610 6.145450 6.052337 4.956088 3.927939 34 H 1.082006 2.111287 3.399718 3.841127 3.429496 35 H 3.303420 2.191756 1.088082 2.158236 3.326439 36 H 3.480365 4.375922 4.345933 3.672937 2.713343 37 H 5.576478 6.345846 7.138309 7.554702 7.138184 38 H 7.280324 7.885443 8.374399 8.740485 8.452929 39 H 9.260903 9.673876 9.914496 10.282864 10.167703 40 H 8.181628 8.328078 7.933150 7.996763 8.113539 41 H 5.817438 6.132494 5.870993 5.859492 5.798754 42 H 4.297578 5.239050 5.254874 4.244385 2.943786 43 H 4.685370 5.886948 6.292740 5.536964 4.211934 21 22 23 24 25 21 C 0.000000 22 C 1.476935 0.000000 23 C 3.888501 2.423143 0.000000 24 C 3.611256 2.217036 1.367230 0.000000 25 C 4.861515 3.587724 2.540742 1.475758 0.000000 26 C 6.092595 4.721824 3.032787 2.509045 1.399992 27 C 7.276762 5.973689 4.413985 3.780154 2.421846 28 C 7.447438 6.309037 5.213407 4.271906 2.796296 29 C 6.484735 5.518010 4.950589 3.764162 2.421233 30 C 5.125448 4.133077 3.767906 2.484986 1.399527 31 C 8.825616 7.727410 6.625321 5.707739 4.232144 32 H 6.319256 7.334484 9.051027 9.470176 10.900837 33 H 5.016788 6.466858 8.799990 8.614476 9.790553 34 H 2.972896 3.099847 4.335807 4.720213 6.054031 35 H 4.843402 5.226878 6.635997 6.188362 6.853525 36 H 1.085256 2.125818 4.475727 3.903630 4.937071 37 H 4.931688 3.482427 1.080044 2.209844 2.943489 38 H 6.288829 4.841769 2.741816 2.738010 2.161351 39 H 8.219661 6.866941 5.077304 4.655027 3.405065 40 H 6.945068 6.153813 5.890081 4.632147 3.404445 41 H 4.471535 3.735284 4.030247 2.674298 2.145388 42 H 2.759417 4.155577 6.491530 6.216459 7.363298 43 H 3.069528 4.100745 6.082510 6.126274 7.404952 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408537 1.399266 0.000000 29 C 2.785742 2.423010 1.398733 0.000000 30 C 2.411560 2.786916 2.409233 1.386066 0.000000 31 C 3.721136 2.454595 1.435848 2.455769 3.722776 32 H 11.926481 13.246252 13.629176 12.750103 11.375078 33 H 11.061397 12.185333 12.180905 11.044597 9.796913 34 H 7.023580 8.287865 8.697910 7.945177 6.616661 35 H 8.030140 8.851211 8.649948 7.576899 6.605118 36 H 6.243047 7.309434 7.307208 6.232051 4.945391 37 H 2.926792 4.257276 5.286625 5.303375 4.303205 38 H 1.084573 2.132056 3.385494 3.870150 3.400202 39 H 2.147900 1.084064 2.155223 3.404493 3.870960 40 H 3.869885 3.404520 2.154578 1.084154 2.148146 41 H 3.390155 3.870286 3.394533 2.146834 1.083422 42 H 8.608710 9.726035 9.766496 8.692802 7.427771 43 H 8.477181 9.697278 9.971900 9.083102 7.770949 31 32 33 34 35 31 C 0.000000 32 H 15.040062 0.000000 33 H 13.469773 4.162743 0.000000 34 H 10.087556 5.528050 6.065379 0.000000 35 H 9.757440 8.079416 7.050806 4.189693 0.000000 36 H 8.624523 6.893122 4.890319 3.982075 5.083990 37 H 6.627318 9.743459 9.778011 5.035138 7.434777 38 H 4.584663 11.783705 11.266894 6.957868 8.470490 39 H 2.673483 14.059906 13.158380 9.091609 9.803751 40 H 2.675255 13.221270 11.231797 8.530425 7.676707 41 H 4.599857 10.744815 8.923117 6.177516 5.855462 42 H 11.072997 5.192932 2.573808 4.775433 6.225516 43 H 11.332604 4.806802 3.537119 4.764076 7.298545 36 37 38 39 40 36 H 0.000000 37 H 5.548867 0.000000 38 H 6.584545 2.284590 0.000000 39 H 8.301469 4.713455 2.456806 0.000000 40 H 6.560951 6.321103 4.954260 4.298531 0.000000 41 H 4.160436 4.771237 4.292824 4.954334 2.479765 42 H 2.499252 7.500224 8.826414 10.684292 8.967538 43 H 3.207801 6.965511 8.488493 10.552548 9.535487 41 42 43 41 H 0.000000 42 H 6.627354 0.000000 43 H 7.165708 1.779083 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3238018 0.0641734 0.0618169 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9988541332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9647703206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000130 0.000062 -0.000036 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2028 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1275 227. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300263 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000004470 -0.000000482 2 9 0.000005893 0.000001993 0.000001499 3 9 0.000006696 -0.000001038 -0.000003107 4 8 -0.000002451 0.000005018 0.000006100 5 1 0.000003932 -0.000000497 -0.000007556 6 7 -0.000008672 0.000002933 0.000010743 7 7 -0.000005049 -0.000000388 -0.000002770 8 7 0.000004980 0.000006631 0.000007713 9 7 0.000001675 -0.000000115 -0.000002723 10 7 -0.000002356 -0.000001804 -0.000000408 11 6 0.000008941 -0.000003320 -0.000006005 12 6 0.000003482 0.000003171 -0.000010978 13 6 -0.000001905 0.000002687 -0.000004018 14 6 -0.000003351 -0.000006434 0.000005269 15 6 0.000004591 0.000006110 -0.000005160 16 6 0.000005426 -0.000005749 0.000000805 17 6 -0.000010172 -0.000002881 -0.000001294 18 6 0.000000807 -0.000000937 -0.000000164 19 6 -0.000000883 -0.000001158 0.000002787 20 6 -0.000010527 -0.000003866 0.000002088 21 6 -0.000000026 0.000002246 -0.000000108 22 6 0.000003042 0.000001440 0.000000899 23 6 -0.000000728 -0.000005645 0.000003708 24 6 -0.000001270 -0.000000821 0.000000281 25 6 -0.000000395 -0.000005342 -0.000000879 26 6 -0.000000884 -0.000000851 0.000004507 27 6 0.000001036 -0.000006266 -0.000004870 28 6 -0.000002704 0.000002748 0.000005355 29 6 0.000001282 -0.000002354 -0.000006054 30 6 -0.000000484 0.000007721 0.000002904 31 6 0.000003255 -0.000000193 -0.000003033 32 1 0.000000482 0.000000847 0.000001480 33 1 -0.000000759 0.000000602 -0.000000352 34 1 0.000000138 0.000000049 0.000000548 35 1 -0.000002992 -0.000002164 -0.000001393 36 1 -0.000001630 -0.000000174 0.000000785 37 1 0.000001840 0.000000661 0.000001299 38 1 0.000001651 0.000000007 0.000000242 39 1 0.000000839 -0.000001025 -0.000000173 40 1 -0.000001260 0.000000143 -0.000000181 41 1 -0.000001295 -0.000000542 0.000001403 42 1 0.000001298 0.000001649 -0.000000392 43 1 -0.000001511 0.000002439 0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010978 RMS 0.000003766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008087 RMS 0.000001995 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= -6.19D-09 DEPred=-6.48D-09 R= 9.56D-01 Trust test= 9.56D-01 RLast= 5.96D-04 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00468 0.00994 0.01068 0.01132 Eigenvalues --- 0.01420 0.01466 0.01536 0.01701 0.01787 Eigenvalues --- 0.01844 0.01878 0.01952 0.02066 0.02097 Eigenvalues --- 0.02101 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02215 0.02217 0.02286 0.02363 Eigenvalues --- 0.02384 0.02455 0.02507 0.02524 0.02567 Eigenvalues --- 0.02673 0.02872 0.03037 0.04222 0.04689 Eigenvalues --- 0.05256 0.05473 0.05710 0.06391 0.06612 Eigenvalues --- 0.07363 0.08837 0.09231 0.10844 0.12023 Eigenvalues --- 0.13028 0.15740 0.15890 0.15949 0.15993 Eigenvalues --- 0.15997 0.16001 0.16006 0.16068 0.16137 Eigenvalues --- 0.16744 0.17419 0.17691 0.20223 0.20996 Eigenvalues --- 0.22006 0.22375 0.22909 0.23078 0.23504 Eigenvalues --- 0.23856 0.24015 0.24336 0.24599 0.24825 Eigenvalues --- 0.24984 0.25004 0.25347 0.25786 0.27480 Eigenvalues --- 0.27851 0.30036 0.30326 0.31046 0.32472 Eigenvalues --- 0.33010 0.33331 0.34184 0.34588 0.34923 Eigenvalues --- 0.35018 0.35145 0.35231 0.35314 0.35379 Eigenvalues --- 0.35394 0.35426 0.35500 0.35648 0.35750 Eigenvalues --- 0.35957 0.36025 0.36410 0.37186 0.40509 Eigenvalues --- 0.41939 0.42534 0.45168 0.45794 0.46284 Eigenvalues --- 0.46763 0.47469 0.48014 0.49274 0.49596 Eigenvalues --- 0.50441 0.51341 0.52377 0.53426 0.54357 Eigenvalues --- 0.55331 0.56138 0.57039 0.58141 0.60104 Eigenvalues --- 0.64284 0.65479 1.28364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.80576714D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74049932D-03 Quartic linear search produced a step of -0.03062. Iteration 1 RMS(Cart)= 0.00013188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00001 -0.00001 3.29385 R2 3.24134 0.00000 -0.00000 0.00001 0.00001 3.24135 R3 2.53380 -0.00001 -0.00000 -0.00000 -0.00000 2.53380 R4 2.55358 0.00001 0.00000 0.00001 0.00001 2.55359 R5 1.84772 0.00001 -0.00000 0.00003 0.00003 1.84774 R6 2.60239 -0.00000 0.00000 -0.00002 -0.00002 2.60237 R7 2.55863 -0.00000 0.00000 -0.00001 -0.00001 2.55862 R8 2.49629 -0.00001 0.00000 -0.00001 -0.00001 2.49628 R9 2.56005 0.00001 0.00000 0.00000 0.00000 2.56006 R10 2.49707 -0.00000 -0.00000 0.00001 0.00000 2.49707 R11 2.53574 0.00000 -0.00000 0.00001 0.00001 2.53575 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19115 R16 2.04114 -0.00000 -0.00000 0.00000 0.00000 2.04114 R17 2.04009 -0.00000 -0.00000 -0.00000 -0.00000 2.04009 R18 2.86807 0.00000 0.00000 -0.00000 -0.00000 2.86807 R19 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R20 2.06626 -0.00000 -0.00000 0.00000 0.00000 2.06626 R21 2.95437 -0.00001 -0.00000 0.00001 0.00001 2.95438 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 0.00000 2.80357 R24 2.78432 -0.00001 0.00000 -0.00002 -0.00002 2.78431 R25 2.98754 0.00000 -0.00000 0.00000 0.00000 2.98754 R26 2.54323 0.00000 -0.00000 0.00000 0.00000 2.54324 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00001 -0.00001 2.74533 R29 2.54326 -0.00000 -0.00000 -0.00000 -0.00000 2.54326 R30 2.05618 0.00000 -0.00000 0.00000 0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79101 R33 2.05084 -0.00000 -0.00000 0.00000 0.00000 2.05084 R34 2.58369 -0.00000 -0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 -0.00000 0.00000 0.00000 2.04099 R36 2.78878 -0.00000 0.00000 -0.00000 -0.00000 2.78878 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64472 0.00000 -0.00000 0.00000 0.00000 2.64473 R39 2.61822 -0.00001 0.00000 -0.00001 -0.00001 2.61821 R40 2.04955 -0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64423 0.00000 -0.00000 0.00001 0.00001 2.64424 R42 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04859 R43 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R44 2.71336 -0.00000 0.00000 -0.00000 -0.00000 2.71336 R45 2.61928 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R46 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 A1 1.55263 0.00000 -0.00000 0.00001 0.00001 1.55264 A2 1.86642 -0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79338 0.00001 -0.00000 0.00002 0.00002 1.79340 A4 1.79239 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90857 -0.00000 -0.00000 -0.00000 -0.00000 1.90857 A6 2.09501 -0.00000 -0.00000 -0.00001 -0.00001 2.09501 A7 2.27938 0.00001 0.00000 0.00001 0.00001 2.27938 A8 1.95057 0.00000 -0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00001 -0.00001 2.00240 A10 2.15728 0.00000 -0.00000 0.00001 0.00001 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92799 -0.00000 0.00000 -0.00001 -0.00001 1.92798 A13 2.21099 0.00000 0.00000 -0.00001 -0.00001 2.21099 A14 2.14419 0.00000 -0.00000 0.00002 0.00002 2.14420 A15 1.92803 -0.00000 -0.00000 0.00000 0.00000 1.92803 A16 1.88686 -0.00000 0.00000 -0.00001 -0.00001 1.88685 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90425 A18 1.95767 0.00000 -0.00000 0.00001 0.00001 1.95767 A19 1.87763 -0.00000 0.00000 -0.00000 -0.00000 1.87763 A20 1.90893 -0.00000 0.00000 -0.00000 -0.00000 1.90893 A21 1.97376 0.00000 -0.00000 0.00002 0.00002 1.97378 A22 2.01315 0.00000 -0.00000 -0.00001 -0.00001 2.01315 A23 2.00438 0.00000 0.00000 0.00002 0.00002 2.00441 A24 2.11762 -0.00000 -0.00000 -0.00003 -0.00003 2.11759 A25 2.10732 -0.00000 0.00000 -0.00001 -0.00001 2.10731 A26 2.03320 -0.00000 0.00000 -0.00001 -0.00001 2.03319 A27 2.16500 -0.00000 -0.00000 -0.00001 -0.00001 2.16499 A28 1.94406 0.00000 -0.00000 0.00000 0.00000 1.94407 A29 2.07658 -0.00000 0.00000 -0.00001 -0.00001 2.07658 A30 2.09337 -0.00000 -0.00000 0.00002 0.00002 2.09339 A31 2.10051 -0.00000 0.00000 -0.00001 -0.00001 2.10050 A32 2.08045 0.00000 -0.00000 0.00001 0.00001 2.08046 A33 2.10209 0.00000 -0.00000 0.00000 0.00000 2.10210 A34 2.11154 0.00000 0.00000 0.00000 0.00000 2.11155 A35 2.07652 -0.00000 0.00000 -0.00001 -0.00001 2.07651 A36 2.07897 -0.00000 -0.00000 0.00001 0.00001 2.07898 A37 2.02137 0.00000 -0.00000 0.00000 0.00000 2.02137 A38 2.06851 -0.00000 -0.00000 -0.00000 -0.00000 2.06851 A39 2.17456 0.00000 0.00000 0.00001 0.00001 2.17456 A40 2.15063 -0.00000 0.00000 -0.00000 -0.00000 2.15062 A41 2.06639 -0.00000 -0.00000 -0.00000 -0.00000 2.06639 A42 2.12536 0.00000 0.00000 0.00001 0.00001 2.12536 A43 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-0.00013 -0.00013 -0.08759 D76 3.03965 -0.00000 0.00000 -0.00013 -0.00012 3.03953 D77 1.24077 -0.00000 0.00000 -0.00012 -0.00012 1.24065 D78 -1.91530 -0.00000 0.00000 -0.00011 -0.00011 -1.91541 D79 -2.70054 -0.00000 0.00000 -0.00010 -0.00010 -2.70064 D80 0.42658 -0.00000 0.00000 -0.00010 -0.00010 0.42648 D81 0.00953 -0.00000 -0.00000 -0.00002 -0.00002 0.00951 D82 3.14011 -0.00000 -0.00000 -0.00001 -0.00001 3.14011 D83 -3.11982 -0.00000 -0.00000 -0.00000 -0.00000 -3.11983 D84 0.01076 0.00000 0.00000 0.00001 0.00001 0.01077 D85 -2.95342 0.00000 -0.00000 0.00007 0.00007 -2.95335 D86 0.18890 0.00000 -0.00000 0.00008 0.00007 0.18897 D87 0.19965 0.00000 -0.00000 0.00006 0.00006 0.19970 D88 -2.94123 0.00000 -0.00000 0.00006 0.00006 -2.94117 D89 -3.13177 0.00000 -0.00000 0.00001 0.00001 -3.13176 D90 0.02300 0.00000 -0.00000 0.00001 0.00001 0.02302 D91 0.00910 0.00000 -0.00000 0.00000 0.00000 0.00911 D92 -3.11930 0.00000 -0.00000 0.00001 0.00001 -3.11930 D93 3.13367 -0.00000 0.00000 -0.00001 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-0.00000 0.00000 0.00000 -3.13891 D112 0.00201 0.00000 -0.00000 0.00001 0.00001 0.00202 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000589 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.717562D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669932 5.269749 7.278636 2 9 0 -1.115088 8.032149 3.890286 3 9 0 3.891424 9.710592 3.949296 4 8 0 3.114552 5.648196 4.846584 5 1 0 3.310332 5.419903 3.916201 6 7 0 5.280601 7.424418 0.936234 7 7 0 4.418828 6.009647 2.463297 8 7 0 4.982782 7.078466 3.075555 9 7 0 2.048311 7.513436 8.466230 10 7 0 -0.476706 9.384448 15.405661 11 6 0 4.620984 6.268097 1.183291 12 6 0 5.485260 7.908120 2.148310 13 6 0 4.947692 7.189088 4.523383 14 6 0 3.542233 6.942761 5.040567 15 6 0 2.431983 8.037946 4.930530 16 6 0 1.069254 7.566211 4.582009 17 6 0 0.118742 8.445131 4.214222 18 6 0 0.358954 9.865630 4.401337 19 6 0 1.646273 10.254445 4.347388 20 6 0 2.669066 9.406360 4.438473 21 6 0 3.081042 7.565607 6.292509 22 6 0 2.302259 6.892401 7.351580 23 6 0 1.021678 5.485088 8.851999 24 6 0 1.322343 6.728876 9.333570 25 6 0 0.937331 7.281635 10.646612 26 6 0 0.398827 6.469773 11.652032 27 6 0 0.031458 7.005852 12.875661 28 6 0 0.204755 8.373667 13.114417 29 6 0 0.748801 9.193490 12.120253 30 6 0 1.110881 8.647253 10.898904 31 6 0 -0.172176 8.933267 14.381865 32 1 0 4.279946 5.597157 0.408566 33 1 0 5.976294 8.836650 2.397670 34 1 0 0.844848 6.509469 4.642628 35 1 0 -0.460456 10.489125 4.753113 36 1 0 3.714804 8.343759 6.705555 37 1 0 0.453703 4.696933 9.323925 38 1 0 0.273637 5.404921 11.488567 39 1 0 -0.383483 6.370622 13.649938 40 1 0 0.883751 10.252710 12.307961 41 1 0 1.533272 9.275116 10.123549 42 1 0 5.318249 8.173729 4.796020 43 1 0 5.597828 6.424106 4.956617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183445 0.000000 3 F 5.978345 5.280702 0.000000 4 O 2.853949 4.948494 4.232224 0.000000 5 H 3.744252 5.138954 4.329986 0.977783 0.000000 6 N 7.609572 7.071110 4.029261 4.810153 4.096370 7 N 5.593869 6.062264 4.022853 2.740774 1.920285 8 N 5.649099 6.225538 2.980364 2.944911 2.500922 9 N 2.566648 5.587077 5.350444 4.209254 5.165107 10 N 9.358811 11.612068 12.265204 11.762262 12.730552 11 C 6.845337 6.583481 4.475915 4.009156 3.147387 12 C 6.916499 6.827478 3.005457 4.243607 3.747930 13 C 4.692440 6.153769 2.793432 2.416446 2.485887 14 C 3.363545 4.919406 2.995612 1.377114 1.907112 15 C 3.709075 3.696466 2.427042 2.486735 2.941855 16 C 3.592541 2.338147 3.600463 2.816385 3.173699 17 C 4.677593 1.340830 3.988070 4.147000 4.407615 18 C 5.578497 2.407411 3.564649 5.057501 5.358216 19 C 5.782729 3.573885 2.344132 4.860305 5.131063 20 C 5.116282 4.063101 1.351299 3.806417 4.071343 21 C 2.869606 4.857556 3.278464 2.401726 3.209900 22 C 1.743031 4.995783 4.695017 2.912537 3.871213 23 C 1.715248 5.972595 7.080030 4.522176 5.440982 24 C 2.544135 6.104829 6.669424 4.951052 5.917211 25 C 3.990946 7.100961 7.712363 6.406929 7.375338 26 C 4.709815 8.060873 9.057223 7.373213 8.331996 27 C 6.084845 9.116185 10.094302 8.707168 9.671513 28 C 6.770332 9.324335 9.968869 9.178898 10.147734 29 C 6.299641 8.517932 8.769721 8.430430 9.386579 30 C 4.982611 7.379297 7.560368 7.045539 8.000720 31 C 8.201865 10.572338 11.222993 10.607349 11.575911 32 H 7.356441 6.867165 5.441330 4.588764 3.643498 33 H 7.422355 7.291284 2.741897 4.934875 4.592108 34 H 3.027574 2.593438 4.473200 2.436175 2.791677 35 H 6.177273 2.685096 4.493450 6.018639 6.373090 36 H 3.736236 5.599170 3.081622 3.328985 4.061161 37 H 2.447558 6.565760 8.114268 5.294487 6.158448 38 H 4.437502 8.158723 9.405731 7.228133 8.158581 39 H 6.783946 9.927070 11.114525 9.500378 10.454365 40 H 7.123348 8.932162 8.899847 9.047109 9.983284 41 H 4.914791 6.885663 6.623588 6.595556 7.520092 42 H 5.282679 6.498325 2.261575 3.352187 3.519854 43 H 4.706663 6.984705 3.837642 2.603998 2.706202 6 7 8 9 10 6 N 0.000000 7 N 2.253032 0.000000 8 N 2.187481 1.354725 0.000000 9 N 8.194904 6.626910 6.153023 0.000000 10 N 15.695624 14.242905 13.680463 7.617881 0.000000 11 C 1.353961 1.321393 2.090039 7.823728 15.426403 12 C 1.320977 2.200158 1.341861 7.203089 14.611021 13 C 3.610242 2.432023 1.452472 4.904860 12.355876 14 C 4.483242 2.877749 2.440260 3.780561 11.381954 15 C 4.944233 3.761488 3.296681 3.594925 10.954539 16 C 5.572003 4.258107 4.221729 4.006059 11.083656 17 C 6.199343 5.242906 5.179114 4.761393 11.246563 18 C 6.495311 5.925132 5.559296 4.991002 11.046493 19 C 5.731785 5.408805 4.778775 4.963831 11.293774 20 C 4.797279 4.301238 3.553859 4.493476 11.409451 21 C 5.792035 4.344370 3.768649 2.407139 9.950643 22 C 7.092970 5.399485 5.050170 1.301006 8.877002 23 C 9.195584 7.254744 7.183071 2.305860 7.771785 24 C 9.309502 7.570083 7.258359 1.376533 6.867236 25 C 10.638412 8.983620 8.586493 2.458064 5.391648 26 C 11.814034 10.040169 9.743670 3.736224 4.832351 27 C 13.049084 11.342785 10.980116 4.875287 3.509537 28 C 13.227752 11.695870 11.193116 5.073889 2.595354 29 C 12.196274 10.810308 10.208158 4.226487 3.511729 30 C 10.869070 9.437105 8.868906 2.842925 4.834744 31 C 14.587474 13.102563 12.563699 6.476205 1.159509 32 H 2.149100 2.100323 3.130669 8.577778 16.182774 33 H 2.148065 3.228305 2.130212 7.348970 14.530971 34 H 5.852384 4.215761 4.461163 4.132337 11.218507 35 H 7.544583 7.008309 6.638948 5.379208 10.709685 36 H 6.048303 4.892902 4.047917 2.562539 9.713065 37 H 10.054426 8.032039 8.076285 3.348299 7.734725 38 H 11.853260 9.950065 9.785477 4.090210 5.634117 39 H 13.958173 12.179221 11.879201 5.838705 3.489183 40 H 12.515898 11.287948 10.588447 4.859910 3.492917 41 H 10.093280 8.813013 8.148534 2.472952 5.652670 42 H 3.932026 3.306630 2.066914 4.959730 12.149561 43 H 4.155085 2.788989 2.084433 5.109118 12.443717 11 12 13 14 15 11 C 0.000000 12 C 2.089955 0.000000 13 C 3.480112 2.539086 0.000000 14 C 4.061706 3.615580 1.517719 0.000000 15 C 4.686778 4.132808 2.686098 1.563391 0.000000 16 C 5.084404 5.053800 3.897171 2.591253 1.483587 17 C 5.847752 5.775456 4.999199 3.828871 2.455603 18 C 6.439174 5.931862 5.313689 4.368643 2.813881 19 C 5.895030 5.007894 4.508520 3.878454 2.422862 20 C 4.924925 3.926897 3.180510 2.682211 1.473393 21 C 5.491727 4.803328 2.599222 1.472411 1.580939 22 C 6.619217 6.183623 3.883946 2.623138 2.681527 23 C 8.507479 8.410356 6.087210 4.796356 4.887123 24 C 8.804567 8.387398 6.040931 4.837720 4.725646 25 C 10.205440 9.659051 7.320211 6.190969 5.956474 26 C 11.289899 10.874804 8.486886 7.335952 7.195240 27 C 12.582510 12.067895 9.693476 8.585932 8.363782 28 C 12.895282 12.180146 9.884561 8.852870 8.488184 29 C 11.965320 11.114219 8.908465 7.936687 7.473989 30 C 10.600677 9.810933 7.582522 6.567868 6.143131 31 C 14.292651 13.517299 11.244771 10.247868 9.844338 32 H 1.080123 3.133695 4.462270 4.879580 5.460822 33 H 3.147865 1.079567 2.879434 4.061572 4.428933 34 H 5.126839 5.450805 4.160461 2.760795 2.222190 35 H 7.508777 6.985566 6.339644 5.355450 3.795519 36 H 5.968663 4.908440 2.759557 2.182833 2.211304 37 H 9.279262 9.333688 7.032210 5.738460 5.863265 38 H 11.217986 10.984871 8.575769 7.390898 7.389122 39 H 13.434005 13.003595 10.601194 9.479444 9.313157 40 H 12.393641 11.396907 9.300594 8.416550 7.856761 41 H 9.924936 9.005072 6.882706 5.942433 5.413476 42 H 4.143600 2.666234 1.086812 2.174699 2.892587 43 H 3.900840 3.178294 1.093419 2.121678 3.553552 16 17 18 19 20 16 C 0.000000 17 C 1.345824 0.000000 18 C 2.413399 1.452767 0.000000 19 C 2.759456 2.371645 1.345837 0.000000 20 C 2.442570 2.734667 2.355616 1.331784 0.000000 21 C 2.640663 3.723985 4.034402 3.615509 2.644909 22 C 3.105615 4.125741 4.617408 4.556185 3.865324 23 C 4.750385 5.575494 6.279869 6.590023 6.129395 24 C 4.831409 5.531899 5.924041 6.115274 5.739735 25 C 6.072710 6.587826 6.783437 7.001458 6.786336 26 C 7.185881 7.700747 8.006623 8.320919 8.112519 27 C 8.377093 8.780642 8.949846 9.267816 9.159997 28 C 8.614020 8.900898 8.841239 9.081636 9.078067 29 C 7.718540 7.966326 7.757926 7.896108 7.921015 30 C 6.408866 6.760930 6.653437 6.766984 6.688898 31 C 9.972321 10.183510 10.038045 10.283142 10.352175 32 H 5.621685 6.317404 7.038200 6.643860 5.774523 33 H 5.519456 6.145247 6.052106 4.955867 3.927748 34 H 1.082006 2.111291 3.399725 3.841131 3.429494 35 H 3.303440 2.191753 1.088083 2.158239 3.326453 36 H 3.480368 4.375921 4.345945 3.672940 2.713365 37 H 5.576507 6.345885 7.138367 7.554739 7.138220 38 H 7.280434 7.885617 8.374606 8.740620 8.453012 39 H 9.261059 9.674118 9.914782 10.283065 10.167834 40 H 8.181811 8.328337 7.933470 7.997010 8.113723 41 H 5.817589 6.132693 5.871238 5.859683 5.798909 42 H 4.297538 5.238991 5.254799 4.244297 2.943703 43 H 4.685372 5.886941 6.292712 5.536916 4.211883 21 22 23 24 25 21 C 0.000000 22 C 1.476936 0.000000 23 C 3.888513 2.423154 0.000000 24 C 3.611259 2.217038 1.367230 0.000000 25 C 4.861517 3.587725 2.540734 1.475757 0.000000 26 C 6.092587 4.721817 3.032776 2.509041 1.399992 27 C 7.276756 5.973682 4.413968 3.780147 2.421842 28 C 7.447444 6.309038 5.213393 4.271903 2.796295 29 C 6.484748 5.518015 4.950575 3.764157 2.421229 30 C 5.125463 4.133086 3.767899 2.484987 1.399530 31 C 8.825622 7.727410 6.625303 5.707733 4.232140 32 H 6.319253 7.334463 9.050991 9.470158 10.900832 33 H 5.016752 6.466828 8.799975 8.614446 9.790519 34 H 2.972894 3.099856 4.335832 4.720284 6.054141 35 H 4.843440 5.226954 6.636112 6.188573 6.853841 36 H 1.085256 2.125810 4.475729 3.903611 4.937043 37 H 4.931702 3.482439 1.080045 2.209846 2.943482 38 H 6.288807 4.841752 2.741802 2.738001 2.161349 39 H 8.219652 6.866933 5.077289 4.655021 3.405064 40 H 6.945090 6.153825 5.890069 4.632146 3.404444 41 H 4.471563 3.735303 4.030246 2.674304 2.145393 42 H 2.759418 4.155585 6.491555 6.216448 7.363267 43 H 3.069502 4.100722 6.082508 6.126203 7.404838 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399269 0.000000 29 C 2.785740 2.423010 1.398734 0.000000 30 C 2.411565 2.786919 2.409235 1.386063 0.000000 31 C 3.721134 2.454597 1.435846 2.455769 3.722775 32 H 11.926445 13.246227 13.629191 12.750146 11.375116 33 H 11.061350 12.185285 12.180874 11.044575 9.796892 34 H 7.023693 8.287993 8.698056 7.945318 6.616789 35 H 8.030482 8.851608 8.650381 7.577317 6.605479 36 H 6.243009 7.309393 7.307178 6.232027 4.945371 37 H 2.926783 4.257256 5.286605 5.303354 4.303194 38 H 1.084575 2.132056 3.385497 3.870150 3.400205 39 H 2.147898 1.084066 2.155225 3.404495 3.870963 40 H 3.869885 3.404522 2.154578 1.084156 2.148144 41 H 3.390160 3.870288 3.394534 2.146832 1.083422 42 H 8.608663 9.725980 9.766449 8.692765 7.427743 43 H 8.477044 9.697121 9.971746 9.082964 7.770833 31 32 33 34 35 31 C 0.000000 32 H 15.040084 0.000000 33 H 13.469742 4.162746 0.000000 34 H 10.087709 5.528064 6.065257 0.000000 35 H 9.757903 8.079471 7.050570 4.189711 0.000000 36 H 8.624492 6.893133 4.890312 3.982077 5.084036 37 H 6.627293 9.743417 9.778000 5.035159 7.434884 38 H 4.584665 11.783628 11.266830 6.957959 8.470794 39 H 2.673484 14.059863 13.158327 9.091739 9.804156 40 H 2.675255 13.221344 11.231789 8.530575 7.677143 41 H 4.599856 10.744883 8.923110 6.177640 5.855797 42 H 11.072944 5.192932 2.573824 4.775417 6.225458 43 H 11.332437 4.806811 3.537204 4.764105 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584496 2.284589 0.000000 39 H 8.301426 4.713439 2.456809 0.000000 40 H 6.560938 6.321082 4.954261 4.298533 0.000000 41 H 4.160431 4.771230 4.292827 4.954337 2.479763 42 H 2.499255 7.500256 8.826357 10.684232 8.967508 43 H 3.207746 6.965524 8.488351 10.552382 9.535355 41 42 43 41 H 0.000000 42 H 6.627343 0.000000 43 H 7.165616 1.779083 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237994 0.0641727 0.0618165 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9983173379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9642336166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000246 0.000134 -0.000095 Rot= 1.000000 -0.000003 -0.000000 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2142 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1951 1829. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 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 0.000001205 -0.000001680 0.000000415 2 9 0.000005014 0.000000874 0.000001324 3 9 0.000003283 0.000003014 -0.000001619 4 8 0.000001105 -0.000002462 -0.000001939 5 1 0.000000812 0.000000829 0.000002746 6 7 0.000007118 -0.000000460 0.000003012 7 7 -0.000002509 0.000000143 -0.000003615 8 7 0.000008433 0.000005037 0.000006220 9 7 0.000001918 0.000001027 -0.000000286 10 7 -0.000001120 -0.000001297 0.000001865 11 6 -0.000002146 -0.000000060 -0.000000793 12 6 -0.000008829 0.000004664 -0.000007883 13 6 0.000003795 -0.000000405 -0.000002079 14 6 -0.000005012 0.000003032 0.000003201 15 6 0.000004968 -0.000000426 -0.000004591 16 6 0.000002746 -0.000000528 0.000001445 17 6 -0.000008952 -0.000005793 -0.000002345 18 6 -0.000000234 0.000002162 0.000001004 19 6 0.000001112 -0.000001188 -0.000000681 20 6 -0.000011074 -0.000001884 0.000003354 21 6 0.000000327 0.000000794 -0.000000713 22 6 0.000000614 0.000002737 0.000000657 23 6 -0.000000592 -0.000002878 -0.000000774 24 6 0.000000514 -0.000001182 0.000001169 25 6 -0.000000129 -0.000002601 -0.000001054 26 6 -0.000000053 -0.000002276 0.000001593 27 6 -0.000000023 -0.000003196 -0.000000157 28 6 -0.000001158 -0.000000250 0.000003381 29 6 0.000000513 0.000000817 -0.000002647 30 6 -0.000000534 0.000003759 0.000001661 31 6 0.000000558 -0.000000244 -0.000005207 32 1 0.000001298 0.000000905 0.000001401 33 1 -0.000001228 -0.000000068 0.000000494 34 1 0.000000492 0.000000194 0.000000141 35 1 -0.000001970 -0.000002890 -0.000000465 36 1 -0.000001603 -0.000000380 0.000000244 37 1 0.000002050 0.000001168 0.000000241 38 1 0.000001494 0.000000782 0.000000618 39 1 0.000001225 -0.000000588 -0.000000846 40 1 -0.000001281 -0.000001067 -0.000000385 41 1 -0.000001305 -0.000000631 0.000000987 42 1 0.000000577 0.000000016 0.000000474 43 1 -0.000001419 0.000002478 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011074 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006036 RMS 0.000001287 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= -2.23D-09 DEPred=-2.72D-09 R= 8.22D-01 Trust test= 8.22D-01 RLast= 5.91D-04 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00372 0.00967 0.01061 0.01142 Eigenvalues --- 0.01383 0.01467 0.01520 0.01702 0.01788 Eigenvalues --- 0.01847 0.01879 0.01952 0.02053 0.02096 Eigenvalues --- 0.02101 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02215 0.02217 0.02286 0.02377 Eigenvalues --- 0.02387 0.02477 0.02512 0.02524 0.02567 Eigenvalues --- 0.02710 0.02906 0.04178 0.04432 0.04844 Eigenvalues --- 0.05272 0.05492 0.05982 0.06400 0.06685 Eigenvalues --- 0.07520 0.08841 0.09233 0.10757 0.12108 Eigenvalues --- 0.12946 0.15611 0.15855 0.15958 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16092 0.16121 Eigenvalues --- 0.16758 0.17361 0.17797 0.20117 0.20974 Eigenvalues --- 0.21998 0.22434 0.22844 0.23112 0.23526 Eigenvalues --- 0.23826 0.23997 0.24327 0.24562 0.24904 Eigenvalues --- 0.24993 0.25006 0.25651 0.26027 0.27291 Eigenvalues --- 0.27821 0.30126 0.30324 0.31022 0.32463 Eigenvalues --- 0.33086 0.33324 0.34279 0.34645 0.34964 Eigenvalues --- 0.35027 0.35088 0.35270 0.35307 0.35386 Eigenvalues --- 0.35410 0.35434 0.35605 0.35631 0.35767 Eigenvalues --- 0.35966 0.36090 0.36569 0.37642 0.40318 Eigenvalues --- 0.41963 0.42535 0.44299 0.45798 0.46268 Eigenvalues --- 0.46801 0.47586 0.48026 0.48929 0.49963 Eigenvalues --- 0.50345 0.51309 0.52160 0.52729 0.54144 Eigenvalues --- 0.54616 0.56319 0.57162 0.57986 0.60138 Eigenvalues --- 0.64391 0.65910 1.28507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.43642387D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97298926D-03 Quartic linear search produced a step of -0.16674. Iteration 1 RMS(Cart)= 0.00009022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29385 0.00000 0.00000 -0.00000 0.00000 3.29385 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53380 -0.00001 0.00000 -0.00001 -0.00001 2.53379 R4 2.55359 0.00001 -0.00000 0.00001 0.00001 2.55359 R5 1.84774 -0.00000 -0.00000 0.00001 0.00001 1.84775 R6 2.60237 0.00000 0.00000 -0.00001 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00001 -0.00000 2.55861 R8 2.49628 -0.00000 0.00000 -0.00001 -0.00001 2.49628 R9 2.56006 0.00000 -0.00000 0.00001 0.00001 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53575 0.00000 -0.00000 0.00001 0.00001 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19115 0.00000 0.00000 0.00000 0.00000 2.19115 R16 2.04114 -0.00000 -0.00000 -0.00000 -0.00000 2.04114 R17 2.04009 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86807 0.00000 0.00000 0.00001 0.00001 2.86808 R19 2.05378 -0.00000 -0.00000 -0.00000 -0.00000 2.05378 R20 2.06626 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 R21 2.95438 0.00000 -0.00000 0.00000 0.00000 2.95438 R22 2.78245 -0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 0.00000 2.80357 R24 2.78431 -0.00000 0.00000 -0.00001 -0.00000 2.78430 R25 2.98754 -0.00000 -0.00000 0.00000 0.00000 2.98754 R26 2.54324 0.00000 -0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74533 0.00000 0.00000 0.00000 0.00000 2.74533 R29 2.54326 0.00000 0.00000 -0.00000 -0.00000 2.54326 R30 2.05618 -0.00000 -0.00000 0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 -0.00000 -0.00000 2.51670 R32 2.79101 -0.00000 -0.00000 0.00000 0.00000 2.79101 R33 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R34 2.58369 0.00000 -0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 -0.00000 -0.00000 -0.00000 2.04099 R36 2.78878 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 -0.00000 0.00001 0.00001 2.64473 R39 2.61821 -0.00000 0.00000 -0.00001 -0.00000 2.61821 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 -0.00000 0.00000 0.00000 2.64424 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R43 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64323 R44 2.71336 -0.00000 0.00000 -0.00001 -0.00001 2.71335 R45 2.61928 -0.00000 0.00000 -0.00001 -0.00001 2.61927 R46 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 -0.00000 0.00000 0.00000 1.55264 A2 1.86642 0.00000 0.00000 0.00001 0.00001 1.86642 A3 1.79340 0.00000 -0.00000 0.00001 0.00001 1.79341 A4 1.79240 0.00000 -0.00000 0.00001 0.00001 1.79240 A5 1.90857 -0.00000 0.00000 -0.00001 -0.00001 1.90856 A6 2.09501 -0.00000 0.00000 -0.00001 -0.00001 2.09500 A7 2.27938 0.00001 -0.00000 0.00002 0.00002 2.27940 A8 1.95057 -0.00000 -0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00001 -0.00001 2.00239 A10 2.15729 0.00000 -0.00000 0.00001 0.00001 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 0.00000 2.21099 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92803 0.00000 -0.00000 0.00001 0.00001 1.92804 A16 1.88685 0.00000 0.00000 0.00000 0.00000 1.88686 A17 1.90425 0.00000 -0.00000 0.00000 0.00000 1.90425 A18 1.95767 0.00000 -0.00000 0.00001 0.00001 1.95768 A19 1.87763 -0.00000 0.00000 -0.00001 -0.00001 1.87762 A20 1.90893 -0.00000 0.00000 -0.00001 -0.00001 1.90892 A21 1.97378 -0.00000 -0.00000 0.00000 -0.00000 1.97378 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01315 A23 2.00441 -0.00000 -0.00000 0.00000 0.00000 2.00441 A24 2.11759 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.180174D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669796 5.269831 7.278577 2 9 0 -1.115106 8.032152 3.890170 3 9 0 3.891381 9.710655 3.949273 4 8 0 3.114518 5.648233 4.846588 5 1 0 3.310371 5.419903 3.916226 6 7 0 5.280719 7.424303 0.936269 7 7 0 4.418925 6.009586 2.463360 8 7 0 4.982825 7.078452 3.075598 9 7 0 2.048274 7.513472 8.466224 10 7 0 -0.476544 9.384323 15.405773 11 6 0 4.621130 6.267973 1.183349 12 6 0 5.485268 7.908098 2.148323 13 6 0 4.947674 7.189118 4.523421 14 6 0 3.542194 6.942801 5.040564 15 6 0 2.431946 8.037983 4.930481 16 6 0 1.069229 7.566232 4.581934 17 6 0 0.118710 8.445141 4.214130 18 6 0 0.358900 9.865643 4.401256 19 6 0 1.646216 10.254471 4.347340 20 6 0 2.669016 9.406400 4.438432 21 6 0 3.080969 7.565664 6.292485 22 6 0 2.302176 6.892462 7.351550 23 6 0 1.021561 5.485152 8.851951 24 6 0 1.322292 6.728912 9.333554 25 6 0 0.937326 7.281644 10.646620 26 6 0 0.398856 6.469759 11.652041 27 6 0 0.031528 7.005811 12.875691 28 6 0 0.204831 8.373623 13.114471 29 6 0 0.748847 9.193467 12.120307 30 6 0 1.110887 8.647259 10.898936 31 6 0 -0.172062 8.933195 14.381939 32 1 0 4.280162 5.596973 0.408647 33 1 0 5.976255 8.836660 2.397654 34 1 0 0.844831 6.509489 4.642551 35 1 0 -0.460532 10.489122 4.753009 36 1 0 3.714719 8.343818 6.705543 37 1 0 0.453557 4.697013 9.323866 38 1 0 0.273668 5.404911 11.488558 39 1 0 -0.383386 6.370564 13.649968 40 1 0 0.883803 10.252683 12.308034 41 1 0 1.533254 9.275139 10.123583 42 1 0 5.318231 8.173761 4.796048 43 1 0 5.597784 6.424145 4.956706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183377 0.000000 3 F 5.978346 5.280699 0.000000 4 O 2.853941 4.948487 4.232252 0.000000 5 H 3.744251 5.139005 4.330037 0.977787 0.000000 6 N 7.609559 7.071181 4.029374 4.810140 4.096344 7 N 5.593859 6.062348 4.022953 2.740771 1.920270 8 N 5.649098 6.225579 2.980445 2.944911 2.500908 9 N 2.566647 5.587152 5.350467 4.209247 5.165114 10 N 9.358800 11.612288 12.265262 11.762248 12.730556 11 C 6.845324 6.583586 4.476039 4.009149 3.147368 12 C 6.916486 6.827471 3.005513 4.243592 3.747902 13 C 4.692444 6.153781 2.793484 2.416449 2.485874 14 C 3.363541 4.919404 2.995641 1.377113 1.907118 15 C 3.709055 3.696466 2.427046 2.486735 2.941886 16 C 3.592495 2.338148 3.600465 2.816375 3.173739 17 C 4.677530 1.340825 3.988073 4.146994 4.407666 18 C 5.578433 2.407404 3.564650 5.057499 5.358269 19 C 5.782675 3.573878 2.344133 4.860307 5.131113 20 C 5.116255 4.063094 1.351304 3.806426 4.071388 21 C 2.869606 4.857548 3.278474 2.401725 3.209910 22 C 1.743031 4.995784 4.695027 2.912532 3.871220 23 C 1.715249 5.972590 7.080042 4.522168 5.440983 24 C 2.544132 6.104897 6.669445 4.951041 5.917213 25 C 3.990942 7.101082 7.712393 6.406916 7.375340 26 C 4.709809 8.061005 9.057250 7.373189 8.331984 27 C 6.084837 9.116345 10.094335 8.707144 9.671502 28 C 6.770326 9.324515 9.968910 9.178885 10.147737 29 C 6.299636 8.518106 8.769766 8.430425 9.386594 30 C 4.982610 7.379445 7.560409 7.045539 8.000738 31 C 8.201855 10.572532 11.223036 10.607333 11.575912 32 H 7.356424 6.867315 5.441467 4.588755 3.643481 33 H 7.422349 7.291244 2.741913 4.934863 4.592083 34 H 3.027532 2.593440 4.473205 2.436159 2.791709 35 H 6.177199 2.685082 4.493456 6.018633 6.373139 36 H 3.736238 5.599167 3.081635 3.328984 4.061166 37 H 2.447563 6.565737 8.114277 5.294484 6.158452 38 H 4.437495 8.158835 9.405749 7.228099 8.158555 39 H 6.783937 9.927233 11.114555 9.500348 10.454346 40 H 7.123344 8.932347 8.899899 9.047111 9.983308 41 H 4.914793 6.885802 6.623635 6.595568 7.520125 42 H 5.282692 6.498345 2.261631 3.352192 3.519847 43 H 4.706656 6.984703 3.837692 2.603992 2.706170 6 7 8 9 10 6 N 0.000000 7 N 2.253025 0.000000 8 N 2.187483 1.354730 0.000000 9 N 8.194929 6.626917 6.153022 0.000000 10 N 15.695677 14.242911 13.680459 7.617882 0.000000 11 C 1.353959 1.321393 2.090048 7.823753 15.426446 12 C 1.320974 2.200156 1.341864 7.203091 14.611037 13 C 3.610248 2.432020 1.452472 4.904836 12.355835 14 C 4.483252 2.877764 2.440268 3.780557 11.381953 15 C 4.944274 3.761538 3.296707 3.594967 10.954619 16 C 5.572043 4.258165 4.221755 4.006123 11.083788 17 C 6.199421 5.242993 5.179161 4.761463 11.246744 18 C 6.495427 5.925236 5.559361 4.991058 11.046675 19 C 5.731916 5.408914 4.778848 4.963862 11.293901 20 C 4.797379 4.301330 3.553923 4.493507 11.409540 21 C 5.792057 4.344387 3.768659 2.407140 9.950650 22 C 7.092983 5.399491 5.050173 1.301006 8.877002 23 C 9.195584 7.254737 7.183069 2.305864 7.771771 24 C 9.309517 7.570081 7.258353 1.376534 6.867231 25 C 10.638437 8.983619 8.586485 2.458064 5.391644 26 C 11.814039 10.040148 9.743647 3.736222 4.832340 27 C 13.049098 11.342767 10.980094 4.875284 3.509525 28 C 13.227791 11.695872 11.193109 5.073889 2.595351 29 C 12.196331 10.810328 10.208164 4.226490 3.511737 30 C 10.869124 9.437128 8.868917 2.842931 4.834747 31 C 14.587516 13.102564 12.563689 6.476202 1.159509 32 H 2.149101 2.100322 3.130677 8.577811 16.182832 33 H 2.148061 3.228303 2.130213 7.348972 14.530991 34 H 5.852394 4.215795 4.461172 4.132400 11.218629 35 H 7.544706 7.008412 6.639015 5.379271 10.709912 36 H 6.048337 4.892919 4.047931 2.562520 9.713050 37 H 10.054421 8.032032 8.076285 3.348301 7.734698 38 H 11.853241 9.950024 9.785438 4.090204 5.634102 39 H 13.958173 12.179191 11.879168 5.838700 3.489165 40 H 12.515975 11.287983 10.588466 4.859915 3.492933 41 H 10.093355 8.813055 8.148562 2.472965 5.652675 42 H 3.932046 3.306635 2.066918 4.959716 12.149532 43 H 4.155088 2.788968 2.084433 5.109047 12.443597 11 12 13 14 15 11 C 0.000000 12 C 2.089957 0.000000 13 C 3.480117 2.539100 0.000000 14 C 4.061723 3.615576 1.517723 0.000000 15 C 4.686839 4.132802 2.686105 1.563392 0.000000 16 C 5.084472 5.053784 3.897176 2.591248 1.483587 17 C 5.847861 5.775459 4.999215 3.828872 2.455605 18 C 6.439313 5.931892 5.313714 4.368648 2.813883 19 C 5.895177 5.007940 4.508550 3.878459 2.422858 20 C 4.925041 3.926930 3.180542 2.682223 1.473390 21 C 5.491754 4.803331 2.599223 1.472411 1.580940 22 C 6.619232 6.183621 3.883939 2.623135 2.681536 23 C 8.507477 8.410349 6.087203 4.796354 4.887132 24 C 8.804580 8.387395 6.040908 4.837714 4.725679 25 C 10.205461 9.659051 7.320179 6.190963 5.956524 26 C 11.289899 10.874790 8.486840 7.335938 7.195287 27 C 12.582516 12.067884 9.693427 8.585917 8.363836 28 C 12.895314 12.180153 9.884521 8.852866 8.488250 29 C 11.965372 11.114239 8.908436 7.936690 7.474059 30 C 10.600728 9.810953 7.582500 6.567874 6.143197 31 C 14.292686 13.517306 11.244727 10.247862 9.844405 32 H 1.080122 3.133696 4.462271 4.879601 5.460899 33 H 3.147864 1.079565 2.879454 4.061567 4.428908 34 H 5.126875 5.450774 4.160458 2.760786 2.222191 35 H 7.508918 6.985600 6.339671 5.355455 3.795524 36 H 5.968696 4.908456 2.759559 2.182835 2.211308 37 H 9.279256 9.333681 7.032208 5.738460 5.863270 38 H 11.217960 10.984840 8.575714 7.390873 7.389155 39 H 13.433998 13.003575 10.601137 9.479424 9.313207 40 H 12.393713 11.396942 9.300574 8.416560 7.856839 41 H 9.925009 9.005109 6.882700 5.942451 5.413548 42 H 4.143618 2.666257 1.086811 2.174708 2.892602 43 H 3.900829 3.178332 1.093418 2.121670 3.553546 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413401 1.452768 0.000000 19 C 2.759451 2.371644 1.345836 0.000000 20 C 2.442566 2.734665 2.355615 1.331782 0.000000 21 C 2.640660 3.723979 4.034391 3.615493 2.644906 22 C 3.105624 4.125741 4.617398 4.556168 3.865323 23 C 4.750391 5.575487 6.279850 6.590001 6.129392 24 C 4.831463 5.531957 5.924084 6.115294 5.739759 25 C 6.072793 6.587928 6.783525 7.001511 6.786380 26 C 7.185964 7.700853 8.006717 8.320974 8.112561 27 C 8.377190 8.780770 8.949965 9.267890 9.160050 28 C 8.614132 8.901045 8.841379 9.081727 9.078133 29 C 7.718653 7.966473 7.758068 7.896202 7.921085 30 C 6.408969 6.761058 6.653555 6.767062 6.688960 31 C 9.972437 10.183668 10.038198 10.283243 10.352246 32 H 5.621779 6.317551 7.038378 6.644039 5.774659 33 H 5.519417 6.145218 6.052099 4.955875 3.927748 34 H 1.082005 2.111290 3.399724 3.841126 3.429491 35 H 3.303441 2.191751 1.088083 2.158243 3.326457 36 H 3.480370 4.375921 4.345942 3.672931 2.713368 37 H 5.576504 6.345864 7.138333 7.554706 7.138211 38 H 7.280501 7.885703 8.374679 8.740659 8.453041 39 H 9.261154 9.674245 9.914900 10.283137 10.167884 40 H 8.181933 8.328497 7.933629 7.997120 8.113804 41 H 5.817694 6.132819 5.871357 5.859764 5.798977 42 H 4.297552 5.239017 5.254835 4.244336 2.943744 43 H 4.685363 5.886943 6.292721 5.536932 4.211904 21 22 23 24 25 21 C 0.000000 22 C 1.476937 0.000000 23 C 3.888517 2.423158 0.000000 24 C 3.611261 2.217038 1.367230 0.000000 25 C 4.861520 3.587724 2.540731 1.475756 0.000000 26 C 6.092585 4.721814 3.032773 2.509039 1.399992 27 C 7.276753 5.973678 4.413961 3.780143 2.421841 28 C 7.447447 6.309038 5.213386 4.271900 2.796294 29 C 6.484755 5.518015 4.950567 3.764155 2.421228 30 C 5.125473 4.133090 3.767897 2.484989 1.399533 31 C 8.825624 7.727407 6.625293 5.707728 4.232136 32 H 6.319284 7.334482 9.050988 9.470177 10.900861 33 H 5.016753 6.466827 8.799974 8.614446 9.790522 34 H 2.972894 3.099870 4.335845 4.720341 6.054224 35 H 4.843431 5.226943 6.636086 6.188621 6.853946 36 H 1.085256 2.125804 4.475728 3.903597 4.937025 37 H 4.931706 3.482444 1.080044 2.209843 2.943472 38 H 6.288798 4.841744 2.741802 2.737999 2.161349 39 H 8.219647 6.866927 5.077282 4.655017 3.405062 40 H 6.945102 6.153828 5.890062 4.632145 3.404443 41 H 4.471582 3.735312 4.030245 2.674308 2.145395 42 H 2.759428 4.155587 6.491559 6.216436 7.363246 43 H 3.069483 4.100687 6.082471 6.126133 7.404748 26 27 28 29 30 26 C 0.000000 27 C 1.385497 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785741 2.423013 1.398735 0.000000 30 C 2.411568 2.786921 2.409234 1.386060 0.000000 31 C 3.721130 2.454596 1.435842 2.455768 3.722771 32 H 11.926450 13.246242 13.629237 12.750213 11.375180 33 H 11.061342 12.185280 12.180883 11.044595 9.796912 34 H 7.023776 8.288087 8.698162 7.945425 6.616887 35 H 8.030596 8.851754 8.650555 7.577492 6.605622 36 H 6.242988 7.309370 7.307159 6.232012 4.945358 37 H 2.926776 4.257243 5.286588 5.303336 4.303181 38 H 1.084574 2.132054 3.385497 3.870150 3.400207 39 H 2.147895 1.084065 2.155227 3.404497 3.870965 40 H 3.869886 3.404524 2.154579 1.084156 2.148141 41 H 3.390162 3.870288 3.394533 2.146828 1.083421 42 H 8.608630 9.725943 9.766420 8.692746 7.427731 43 H 8.476936 9.697003 9.971637 9.082869 7.770751 31 32 33 34 35 31 C 0.000000 32 H 15.040132 0.000000 33 H 13.469752 4.162746 0.000000 34 H 10.087819 5.528122 6.065212 0.000000 35 H 9.758095 8.079653 7.050571 4.189708 0.000000 36 H 8.624471 6.893169 4.890331 3.982079 5.084037 37 H 6.627273 9.743406 9.778000 5.035164 7.434838 38 H 4.584661 11.783604 11.266807 6.958026 8.470884 39 H 2.673484 14.059862 13.158314 9.091830 9.804303 40 H 2.675254 13.221433 11.231821 8.530688 7.677339 41 H 4.599851 10.744970 8.923144 6.177739 5.855937 42 H 11.072911 5.192948 2.573854 4.775423 6.225500 43 H 11.332320 4.806785 3.537261 4.764088 7.298542 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584470 2.284594 0.000000 39 H 8.301400 4.713428 2.456807 0.000000 40 H 6.560926 6.321063 4.954261 4.298535 0.000000 41 H 4.160426 4.771219 4.292829 4.954337 2.479759 42 H 2.499268 7.500264 8.826315 10.684187 8.967497 43 H 3.207726 6.965496 8.488235 10.552254 9.535268 41 42 43 41 H 0.000000 42 H 6.627345 0.000000 43 H 7.165555 1.779077 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237940 0.0641722 0.0618162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9928591327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9587755682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000129 0.000084 -0.000058 Rot= 1.000000 -0.000002 -0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2087 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3426 2682. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 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 -0.000000317 -0.000002142 -0.000000017 2 9 0.000001919 -0.000001073 0.000000489 3 9 0.000001067 0.000000537 -0.000000643 4 8 0.000002187 -0.000003334 -0.000004335 5 1 -0.000000114 0.000002154 0.000005353 6 7 0.000001256 0.000004782 -0.000001196 7 7 0.000000991 -0.000002178 -0.000001157 8 7 0.000000129 0.000005334 0.000000557 9 7 0.000000779 0.000000906 0.000000587 10 7 -0.000001843 -0.000000323 0.000000945 11 6 -0.000000430 -0.000000458 0.000003652 12 6 0.000000349 -0.000000563 -0.000002668 13 6 0.000001140 0.000000036 -0.000001789 14 6 -0.000002439 0.000005073 0.000001474 15 6 0.000003198 -0.000001809 -0.000003638 16 6 0.000000213 0.000000804 0.000000835 17 6 -0.000004315 -0.000004424 -0.000000935 18 6 -0.000001010 0.000000727 0.000000774 19 6 0.000000084 0.000001470 -0.000001734 20 6 -0.000005245 -0.000001929 0.000002925 21 6 -0.000000064 -0.000000598 0.000000593 22 6 0.000001563 0.000001404 0.000000598 23 6 0.000001794 -0.000001301 -0.000001120 24 6 -0.000000035 -0.000000464 0.000000626 25 6 0.000000073 -0.000000473 -0.000000565 26 6 0.000000954 -0.000001904 -0.000000444 27 6 -0.000000436 -0.000000773 0.000001749 28 6 -0.000001184 -0.000001137 0.000000224 29 6 -0.000000451 0.000001426 -0.000000286 30 6 -0.000000487 0.000000027 0.000000178 31 6 0.000001398 -0.000001431 -0.000001517 32 1 0.000000988 0.000000978 0.000000813 33 1 -0.000001167 0.000001063 0.000000662 34 1 0.000000683 -0.000000302 -0.000000293 35 1 -0.000001451 -0.000002421 -0.000000113 36 1 -0.000001115 0.000000360 -0.000000304 37 1 0.000001938 0.000000285 0.000000111 38 1 0.000001372 0.000000221 0.000000454 39 1 0.000001047 -0.000000560 -0.000000522 40 1 -0.000001356 -0.000001051 -0.000000305 41 1 -0.000001049 -0.000000400 0.000000224 42 1 -0.000000414 0.000001316 0.000000275 43 1 -0.000000199 0.000002145 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005353 RMS 0.000001736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005625 RMS 0.000000785 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= -1.23D-09 DEPred=-1.18D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.23D-04 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00338 0.00962 0.01042 0.01137 Eigenvalues --- 0.01405 0.01467 0.01535 0.01702 0.01788 Eigenvalues --- 0.01849 0.01880 0.01966 0.02056 0.02095 Eigenvalues --- 0.02101 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02216 0.02217 0.02295 0.02376 Eigenvalues --- 0.02386 0.02490 0.02513 0.02525 0.02592 Eigenvalues --- 0.02719 0.02915 0.04186 0.04790 0.05252 Eigenvalues --- 0.05341 0.05513 0.05985 0.06407 0.06733 Eigenvalues --- 0.07592 0.08872 0.09219 0.10616 0.12131 Eigenvalues --- 0.13051 0.15299 0.15844 0.15983 0.15997 Eigenvalues --- 0.16002 0.16003 0.16007 0.16050 0.16122 Eigenvalues --- 0.16673 0.17526 0.17899 0.20117 0.21011 Eigenvalues --- 0.22014 0.22490 0.22754 0.23043 0.23574 Eigenvalues --- 0.23829 0.24059 0.24357 0.24664 0.24909 Eigenvalues --- 0.24987 0.25001 0.25108 0.25890 0.27488 Eigenvalues --- 0.28187 0.29938 0.30567 0.31148 0.32571 Eigenvalues --- 0.33310 0.33542 0.34318 0.34830 0.35024 Eigenvalues --- 0.35056 0.35093 0.35300 0.35317 0.35383 Eigenvalues --- 0.35414 0.35435 0.35582 0.35675 0.35761 Eigenvalues --- 0.35969 0.36063 0.36739 0.37949 0.40230 Eigenvalues --- 0.41958 0.42543 0.45755 0.46007 0.46376 Eigenvalues --- 0.47044 0.47207 0.47989 0.49034 0.50150 Eigenvalues --- 0.50771 0.51405 0.51735 0.52678 0.54230 Eigenvalues --- 0.55425 0.56573 0.57919 0.58396 0.60371 Eigenvalues --- 0.64567 0.66865 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.87388643D-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= 2.01919618D-03 Quartic linear search produced a step of 0.01134. Iteration 1 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29385 0.00000 0.00000 0.00001 0.00001 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53379 -0.00000 -0.00000 -0.00001 -0.00001 2.53378 R4 2.55359 0.00000 0.00000 0.00001 0.00001 2.55360 R5 1.84775 -0.00001 0.00000 -0.00001 -0.00001 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55861 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00001 0.00001 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19115 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04114 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0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 -0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 -0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64474 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 -0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86642 -0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79341 -0.00000 0.00000 -0.00000 -0.00000 1.79341 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 -0.00000 -0.00000 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3.13366 0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13502 D97 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D98 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D99 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12384 D100 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D101 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 -0.00000 -0.00000 3.13364 D104 -0.00432 0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.096574D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669752 5.269860 7.278555 2 9 0 -1.115101 8.032175 3.890130 3 9 0 3.891394 9.710662 3.949281 4 8 0 3.114517 5.648243 4.846604 5 1 0 3.310383 5.419904 3.916251 6 7 0 5.280711 7.424267 0.936269 7 7 0 4.418970 6.009545 2.463388 8 7 0 4.982826 7.078450 3.075605 9 7 0 2.048271 7.513485 8.466226 10 7 0 -0.476526 9.384280 15.405800 11 6 0 4.621164 6.267916 1.183374 12 6 0 5.485244 7.908092 2.148312 13 6 0 4.947670 7.189129 4.523425 14 6 0 3.542186 6.942817 5.040566 15 6 0 2.431943 8.037996 4.930466 16 6 0 1.069227 7.566250 4.581914 17 6 0 0.118710 8.445158 4.214100 18 6 0 0.358906 9.865662 4.401224 19 6 0 1.646223 10.254487 4.347313 20 6 0 2.669017 9.406412 4.438422 21 6 0 3.080954 7.565683 6.292481 22 6 0 2.302157 6.892483 7.351545 23 6 0 1.021531 5.485173 8.851935 24 6 0 1.322280 6.728923 9.333550 25 6 0 0.937324 7.281644 10.646624 26 6 0 0.398882 6.469747 11.652050 27 6 0 0.031561 7.005789 12.875707 28 6 0 0.204847 8.373604 13.114489 29 6 0 0.748837 9.193460 12.120320 30 6 0 1.110868 8.647262 10.898944 31 6 0 -0.172036 8.933164 14.381963 32 1 0 4.280220 5.596887 0.408687 33 1 0 5.976198 8.836674 2.397629 34 1 0 0.844825 6.509509 4.642532 35 1 0 -0.460529 10.489140 4.752971 36 1 0 3.714699 8.343839 6.705541 37 1 0 0.453515 4.697042 9.323846 38 1 0 0.273711 5.404898 11.488567 39 1 0 -0.383331 6.370532 13.649986 40 1 0 0.883781 10.252677 12.308049 41 1 0 1.533216 9.275151 10.123588 42 1 0 5.318230 8.173771 4.796050 43 1 0 5.597772 6.424156 4.956718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183360 0.000000 3 F 5.978334 5.280702 0.000000 4 O 2.853927 4.948499 4.232255 0.000000 5 H 3.744232 5.139023 4.330043 0.977784 0.000000 6 N 7.609539 7.071157 4.029397 4.810133 4.096334 7 N 5.593850 6.062390 4.022994 2.740777 1.920273 8 N 5.649092 6.225573 2.980449 2.944913 2.500904 9 N 2.566650 5.587184 5.350466 4.209236 5.165103 10 N 9.358797 11.612348 12.265280 11.762235 12.730542 11 C 6.845303 6.583606 4.476081 4.009144 3.147361 12 C 6.916476 6.827436 3.005513 4.243589 3.747894 13 C 4.692449 6.153778 2.793473 2.416449 2.485865 14 C 3.363537 4.919403 2.995633 1.377114 1.907113 15 C 3.709047 3.696466 2.427042 2.486737 2.941886 16 C 3.592480 2.338149 3.600466 2.816385 3.173751 17 C 4.677514 1.340821 3.988080 4.147006 4.407682 18 C 5.578418 2.407403 3.564653 5.057507 5.358282 19 C 5.782666 3.573877 2.344135 4.860315 5.131124 20 C 5.116243 4.063090 1.351308 3.806431 4.071395 21 C 2.869606 4.857549 3.278465 2.401721 3.209903 22 C 1.743034 4.995793 4.695020 2.912523 3.871209 23 C 1.715248 5.972598 7.080035 4.522151 5.440964 24 C 2.544132 6.104926 6.669443 4.951027 5.917197 25 C 3.990942 7.101124 7.712397 6.406902 7.375325 26 C 4.709809 8.061063 9.057253 7.373170 8.331963 27 C 6.084836 9.116408 10.094342 8.707125 9.671482 28 C 6.770325 9.324572 9.968922 9.178872 10.147723 29 C 6.299636 8.518150 8.769780 8.430417 9.386586 30 C 4.982611 7.379481 7.560421 7.045533 8.000732 31 C 8.201853 10.572593 11.223049 10.607318 11.575896 32 H 7.356396 6.867355 5.441519 4.588748 3.643474 33 H 7.422336 7.291180 2.741876 4.934855 4.592069 34 H 3.027515 2.593440 4.473205 2.436170 2.791720 35 H 6.177180 2.685077 4.493460 6.018638 6.373150 36 H 3.736241 5.599164 3.081623 3.328979 4.061158 37 H 2.447564 6.565741 8.114269 5.294470 6.158435 38 H 4.437496 8.158899 9.405747 7.228074 8.158528 39 H 6.783935 9.927303 11.114560 9.500325 10.454321 40 H 7.123344 8.932386 8.899918 9.047108 9.983305 41 H 4.914795 6.885824 6.623650 6.595569 7.520126 42 H 5.282699 6.498345 2.261618 3.352193 3.519840 43 H 4.706662 6.984698 3.837679 2.603983 2.706149 6 7 8 9 10 6 N 0.000000 7 N 2.253027 0.000000 8 N 2.187483 1.354732 0.000000 9 N 8.194931 6.626923 6.153021 0.000000 10 N 15.695692 14.242919 13.680464 7.617884 0.000000 11 C 1.353961 1.321391 2.090048 7.823756 15.426456 12 C 1.320972 2.200158 1.341865 7.203093 14.611052 13 C 3.610249 2.432014 1.452470 4.904834 12.355835 14 C 4.483249 2.877776 2.440269 3.780554 11.381953 15 C 4.944264 3.761564 3.296701 3.594985 10.954647 16 C 5.572027 4.258200 4.221750 4.006145 11.083822 17 C 6.199408 5.243038 5.179159 4.761491 11.246795 18 C 6.495421 5.925283 5.559358 4.991086 11.046735 19 C 5.731917 5.408959 4.778846 4.963888 11.293956 20 C 4.797387 4.301372 3.553926 4.493518 11.409571 21 C 5.792058 4.344399 3.768661 2.407141 9.950655 22 C 7.092978 5.399495 5.050172 1.301006 8.877002 23 C 9.195568 7.254729 7.183062 2.305865 7.771767 24 C 9.309512 7.570080 7.258350 1.376535 6.867229 25 C 10.638437 8.983621 8.586484 2.458066 5.391642 26 C 11.814031 10.040139 9.743638 3.736221 4.832337 27 C 13.049095 11.342761 10.980087 4.875284 3.509522 28 C 13.227799 11.695878 11.193110 5.073890 2.595350 29 C 12.196348 10.810343 10.208173 4.226493 3.511739 30 C 10.869139 9.437144 8.868927 2.842936 4.834746 31 C 14.587526 13.102569 12.563690 6.476202 1.159509 32 H 2.149103 2.100318 3.130676 8.577813 16.182842 33 H 2.148061 3.228303 2.130209 7.348967 14.531003 34 H 5.852372 4.215821 4.461166 4.132419 11.218655 35 H 7.544700 7.008457 6.639012 5.379300 10.709983 36 H 6.048347 4.892932 4.047937 2.562515 9.713052 37 H 10.054404 8.032022 8.076279 3.348299 7.734684 38 H 11.853223 9.950006 9.785421 4.090201 5.634097 39 H 13.958164 12.179178 11.879155 5.838698 3.489161 40 H 12.516001 11.288006 10.588481 4.859919 3.492937 41 H 10.093380 8.813082 8.148581 2.472973 5.652675 42 H 3.932057 3.306638 2.066920 4.959718 12.149540 43 H 4.155088 2.788937 2.084430 5.109036 12.443582 11 12 13 14 15 11 C 0.000000 12 C 2.089956 0.000000 13 C 3.480112 2.539106 0.000000 14 C 4.061726 3.615573 1.517725 0.000000 15 C 4.686850 4.132784 2.686101 1.563387 0.000000 16 C 5.084486 5.053760 3.897174 2.591246 1.483587 17 C 5.847886 5.775432 4.999215 3.828872 2.455608 18 C 6.439346 5.931867 5.313711 4.368645 2.813884 19 C 5.895212 5.007920 4.508546 3.878457 2.422861 20 C 4.925075 3.926920 3.180539 2.682219 1.473388 21 C 5.491759 4.803331 2.599227 1.472409 1.580942 22 C 6.619230 6.183619 3.883941 2.623133 2.681542 23 C 8.507460 8.410341 6.087202 4.796348 4.887135 24 C 8.804574 8.387393 6.040906 4.837710 4.725693 25 C 10.205460 9.659054 7.320177 6.190960 5.956544 26 C 11.289888 10.874786 8.486829 7.335930 7.195307 27 C 12.582510 12.067884 9.693418 8.585912 8.363859 28 C 12.895320 12.180162 9.884520 8.852864 8.488276 29 C 11.965387 11.114255 8.908442 7.936693 7.474085 30 C 10.600743 9.810968 7.582508 6.567878 6.143222 31 C 14.292692 13.517316 11.244724 10.247859 9.844432 32 H 1.080121 3.133695 4.462263 4.879603 5.460918 33 H 3.147864 1.079564 2.879459 4.061555 4.428870 34 H 5.126878 5.450749 4.160457 2.760786 2.222189 35 H 7.508952 6.985577 6.339667 5.355450 3.795525 36 H 5.968707 4.908467 2.759565 2.182834 2.211310 37 H 9.279236 9.333672 7.032209 5.738456 5.863271 38 H 11.217938 10.984827 8.575696 7.390861 7.389172 39 H 13.433984 13.003568 10.601122 9.479415 9.313229 40 H 12.393738 11.396965 9.300586 8.416567 7.856867 41 H 9.925034 9.005132 6.882718 5.942462 5.413574 42 H 4.143623 2.666271 1.086811 2.174711 2.892603 43 H 3.900807 3.178344 1.093416 2.121668 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413400 1.452770 0.000000 19 C 2.759452 2.371647 1.345836 0.000000 20 C 2.442563 2.734666 2.355613 1.331781 0.000000 21 C 2.640660 3.723980 4.034389 3.615493 2.644902 22 C 3.105630 4.125749 4.617403 4.556174 3.865321 23 C 4.750394 5.575492 6.279856 6.590008 6.129390 24 C 4.831480 5.531981 5.924108 6.115316 5.739767 25 C 6.072817 6.587963 6.783564 7.001546 6.786396 26 C 7.185994 7.700899 8.006767 8.321015 8.112579 27 C 8.377223 8.780821 8.950021 9.267937 9.160073 28 C 8.614163 8.901093 8.841434 9.081776 9.078159 29 C 7.718680 7.966513 7.758114 7.896246 7.921110 30 C 6.408993 6.761092 6.653593 6.767099 6.688982 31 C 9.972470 10.183718 10.038257 10.283295 10.352273 32 H 5.621805 6.317593 7.038430 6.644091 5.774705 33 H 5.519370 6.145162 6.052040 4.955820 3.927707 34 H 1.082004 2.111288 3.399722 3.841126 3.429488 35 H 3.303437 2.191748 1.088083 2.158246 3.326455 36 H 3.480368 4.375920 4.345937 3.672929 2.713363 37 H 5.576503 6.345863 7.138333 7.554709 7.138206 38 H 7.280532 7.885751 8.374730 8.740698 8.453055 39 H 9.261188 9.674299 9.914961 10.283186 10.167906 40 H 8.181959 8.328534 7.933672 7.997164 8.113832 41 H 5.817713 6.132843 5.871384 5.859797 5.798999 42 H 4.297553 5.239019 5.254834 4.244335 2.943744 43 H 4.685359 5.886940 6.292715 5.536926 4.211898 21 22 23 24 25 21 C 0.000000 22 C 1.476936 0.000000 23 C 3.888515 2.423158 0.000000 24 C 3.611261 2.217038 1.367230 0.000000 25 C 4.861521 3.587724 2.540730 1.475756 0.000000 26 C 6.092583 4.721812 3.032775 2.509039 1.399993 27 C 7.276754 5.973676 4.413961 3.780143 2.421841 28 C 7.447451 6.309038 5.213384 4.271900 2.796293 29 C 6.484762 5.518017 4.950565 3.764155 2.421228 30 C 5.125480 4.133093 3.767895 2.484990 1.399534 31 C 8.825626 7.727405 6.625289 5.707725 4.232134 32 H 6.319290 7.334478 9.050965 9.470169 10.900858 33 H 5.016745 6.466819 8.799963 8.614440 9.790520 34 H 2.972895 3.099877 4.335846 4.720356 6.054244 35 H 4.843427 5.226946 6.636090 6.188646 6.853989 36 H 1.085254 2.125801 4.475727 3.903594 4.937023 37 H 4.931705 3.482443 1.080043 2.209839 2.943464 38 H 6.288793 4.841740 2.741807 2.737998 2.161348 39 H 8.219644 6.866924 5.077282 4.655016 3.405061 40 H 6.945111 6.153831 5.890059 4.632145 3.404443 41 H 4.471594 3.735318 4.030243 2.674309 2.145396 42 H 2.759434 4.155592 6.491562 6.216438 7.363249 43 H 3.069483 4.100684 6.082466 6.126123 7.404735 26 27 28 29 30 26 C 0.000000 27 C 1.385497 0.000000 28 C 2.408536 1.399272 0.000000 29 C 2.785742 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386058 0.000000 31 C 3.721128 2.454594 1.435841 2.455767 3.722769 32 H 11.926436 13.246233 13.629241 12.750229 11.375195 33 H 11.061334 12.185277 12.180888 11.044606 9.796921 34 H 7.023802 8.288115 8.698188 7.945446 6.616907 35 H 8.030654 8.851820 8.650618 7.577544 6.605663 36 H 6.242981 7.309366 7.307158 6.232016 4.945364 37 H 2.926773 4.257238 5.286579 5.303325 4.303172 38 H 1.084573 2.132052 3.385495 3.870150 3.400208 39 H 2.147894 1.084064 2.155228 3.404498 3.870965 40 H 3.869886 3.404525 2.154579 1.084155 2.148140 41 H 3.390163 3.870288 3.394531 2.146826 1.083420 42 H 8.608624 9.725939 9.766424 8.692758 7.427745 43 H 8.476911 9.696978 9.971621 9.082863 7.770750 31 32 33 34 35 31 C 0.000000 32 H 15.040138 0.000000 33 H 13.469757 4.162745 0.000000 34 H 10.087845 5.528134 6.065169 0.000000 35 H 9.758165 8.079706 7.050513 4.189703 0.000000 36 H 8.624469 6.893179 4.890335 3.982078 5.084031 37 H 6.627261 9.743380 9.777989 5.035163 7.434836 38 H 4.584658 11.783578 11.266792 6.958055 8.470943 39 H 2.673484 14.059845 13.158306 9.091860 9.804375 40 H 2.675254 13.221460 11.231839 8.530708 7.677388 41 H 4.599848 10.744996 8.923161 6.177753 5.855964 42 H 11.072914 5.192952 2.573867 4.775425 6.225500 43 H 11.332301 4.806756 3.537285 4.764085 7.298536 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584459 2.284601 0.000000 39 H 8.301392 4.713424 2.456804 0.000000 40 H 6.560934 6.321050 4.954260 4.298536 0.000000 41 H 4.160439 4.771208 4.292829 4.954337 2.479757 42 H 2.499278 7.500268 8.826301 10.684177 8.967515 43 H 3.207730 6.965495 8.488201 10.552222 9.535269 41 42 43 41 H 0.000000 42 H 6.627369 0.000000 43 H 7.165566 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237933 0.0641721 0.0618161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9919622539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9578787189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000058 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2660 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2118 376. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 -0.000001216 0.000000435 2 9 -0.000000387 -0.000002140 0.000000153 3 9 -0.000001135 0.000000743 -0.000000134 4 8 0.000001342 -0.000000836 -0.000003147 5 1 0.000000278 0.000000472 0.000002708 6 7 0.000000933 0.000002832 -0.000002189 7 7 0.000000673 0.000000530 -0.000000021 8 7 0.000000464 0.000002244 -0.000000397 9 7 0.000000130 0.000000220 0.000000574 10 7 -0.000000972 -0.000000627 0.000000230 11 6 0.000000247 0.000000170 0.000002380 12 6 -0.000000839 0.000000023 0.000000372 13 6 0.000000557 0.000000789 -0.000000542 14 6 -0.000000003 0.000003389 0.000001092 15 6 0.000000241 -0.000001635 -0.000001944 16 6 -0.000000583 0.000000544 0.000000130 17 6 -0.000000438 -0.000002138 -0.000000309 18 6 -0.000001460 -0.000001299 0.000000243 19 6 -0.000000434 0.000001737 -0.000000978 20 6 -0.000001612 -0.000001272 0.000000978 21 6 0.000000145 -0.000000127 0.000001409 22 6 0.000001164 0.000000431 -0.000000167 23 6 0.000001656 -0.000000014 -0.000000867 24 6 0.000000498 -0.000000324 0.000000386 25 6 0.000000253 0.000000200 0.000000035 26 6 0.000001157 -0.000000907 -0.000000840 27 6 0.000000047 0.000000330 0.000001370 28 6 -0.000000325 -0.000001535 -0.000000726 29 6 -0.000000919 0.000000451 0.000000724 30 6 -0.000000671 -0.000001501 -0.000000489 31 6 -0.000000357 -0.000000774 0.000000077 32 1 0.000000950 0.000000749 -0.000000026 33 1 -0.000000851 0.000001676 0.000000222 34 1 0.000000632 -0.000000970 -0.000000234 35 1 -0.000001425 -0.000001662 0.000000012 36 1 -0.000000716 0.000001086 -0.000000219 37 1 0.000001515 -0.000000646 0.000000260 38 1 0.000001259 -0.000000630 0.000000177 39 1 0.000000795 -0.000000774 -0.000000007 40 1 -0.000001321 -0.000000551 -0.000000164 41 1 -0.000000755 -0.000000096 -0.000000307 42 1 -0.000000573 0.000001459 0.000000076 43 1 0.000000547 0.000001596 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002637 RMS 0.000000406 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= -3.97D-10 DEPred=-3.10D-10 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.55D-04 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00315 0.00892 0.01022 0.01115 Eigenvalues --- 0.01413 0.01471 0.01529 0.01671 0.01788 Eigenvalues --- 0.01849 0.01880 0.01968 0.02060 0.02096 Eigenvalues --- 0.02101 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02216 0.02218 0.02294 0.02379 Eigenvalues --- 0.02400 0.02448 0.02514 0.02526 0.02585 Eigenvalues --- 0.02733 0.02950 0.04223 0.04776 0.05284 Eigenvalues --- 0.05550 0.05591 0.05945 0.06384 0.06737 Eigenvalues --- 0.07709 0.08739 0.09224 0.10540 0.12269 Eigenvalues --- 0.13104 0.15186 0.15824 0.15943 0.15994 Eigenvalues --- 0.16000 0.16005 0.16006 0.16042 0.16125 Eigenvalues --- 0.16597 0.17420 0.18102 0.20251 0.21182 Eigenvalues --- 0.22016 0.22456 0.22768 0.22945 0.23622 Eigenvalues --- 0.23812 0.23938 0.24381 0.24626 0.24844 Eigenvalues --- 0.25000 0.25007 0.25814 0.26135 0.27284 Eigenvalues --- 0.28383 0.30049 0.30589 0.31437 0.32545 Eigenvalues --- 0.33261 0.33571 0.34375 0.34559 0.34945 Eigenvalues --- 0.35032 0.35111 0.35286 0.35311 0.35388 Eigenvalues --- 0.35416 0.35437 0.35495 0.35662 0.35765 Eigenvalues --- 0.35969 0.36116 0.36809 0.36989 0.40580 Eigenvalues --- 0.41957 0.42539 0.45532 0.45803 0.46357 Eigenvalues --- 0.46673 0.47408 0.48051 0.49560 0.49746 Eigenvalues --- 0.50737 0.51062 0.52640 0.53238 0.54296 Eigenvalues --- 0.55851 0.56599 0.57428 0.58424 0.60190 Eigenvalues --- 0.64459 0.66306 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.14629893D-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= 2.11374402D-03 Quartic linear search produced a step of 0.43313. Iteration 1 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55361 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00001 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 -0.00000 2.49627 R9 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56008 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 -0.00000 0.00000 0.00000 2.45855 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 -0.00000 0.00000 -0.00000 2.04113 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 R21 2.95437 -0.00000 -0.00000 -0.00001 -0.00001 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 -0.00000 -0.00000 2.78430 R25 2.98755 0.00000 0.00000 0.00001 0.00001 2.98755 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 -0.00000 0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54326 0.00000 0.00000 0.00000 0.00000 2.54326 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 0.00000 -0.00000 0.00000 0.00000 2.51670 R32 2.79100 -0.00000 -0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 -0.00000 0.00000 -0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 -0.00000 -0.00000 0.00000 -0.00000 2.04098 R36 2.78877 0.00000 -0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64474 -0.00000 0.00000 -0.00000 0.00000 2.64474 R39 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 0.00000 2.64323 R44 2.71335 0.00000 -0.00000 0.00000 -0.00000 2.71335 R45 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R47 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 -0.00000 0.00000 -0.00000 1.55264 A2 1.86642 0.00000 -0.00000 0.00001 0.00001 1.86642 A3 1.79341 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 -0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 -0.00000 0.00000 -0.00000 1.90856 A6 2.09499 -0.00000 -0.00000 -0.00000 -0.00001 2.09498 A7 2.27941 0.00000 0.00000 0.00000 0.00001 2.27942 A8 1.95057 -0.00000 -0.00000 0.00000 -0.00000 1.95057 A9 2.00239 0.00000 0.00000 0.00000 0.00000 2.00239 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21100 A14 2.14419 -0.00000 -0.00000 -0.00000 -0.00001 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88686 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87761 0.00000 -0.00000 0.00000 -0.00000 1.87761 A20 1.90892 0.00000 -0.00000 0.00000 -0.00000 1.90892 A21 1.97377 0.00000 -0.00000 0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00001 -0.00000 2.01315 A23 2.00440 0.00000 -0.00000 0.00000 -0.00000 2.00440 A24 2.11759 -0.00000 -0.00000 0.00000 -0.00000 2.11759 A25 2.10731 -0.00000 0.00000 -0.00000 0.00000 2.10731 A26 2.03319 0.00000 0.00000 0.00000 0.00000 2.03319 A27 2.16501 -0.00000 0.00000 0.00000 0.00000 2.16502 A28 1.94406 -0.00000 -0.00000 -0.00000 -0.00000 1.94406 A29 2.07657 0.00000 -0.00000 0.00000 0.00000 2.07657 A30 2.09338 -0.00000 -0.00000 -0.00001 -0.00001 2.09337 A31 2.10050 0.00000 0.00000 -0.00000 0.00000 2.10050 A32 2.08046 -0.00000 -0.00000 -0.00000 -0.00000 2.08046 A33 2.10209 -0.00000 -0.00000 0.00000 -0.00000 2.10209 A34 2.11156 -0.00000 0.00000 -0.00000 0.00000 2.11156 A35 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 -0.00000 -0.00000 -0.00000 -0.00000 2.07897 A37 2.02137 0.00000 0.00000 0.00000 0.00000 2.02137 A38 2.06849 -0.00000 -0.00000 -0.00000 -0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 0.00000 2.17458 A40 2.15062 -0.00000 -0.00000 -0.00000 -0.00001 2.15062 A41 2.06638 -0.00000 -0.00000 0.00000 -0.00000 2.06638 A42 2.12536 -0.00000 -0.00000 -0.00000 -0.00000 2.12536 A43 2.08369 0.00000 0.00000 0.00000 0.00000 2.08370 A44 2.19204 0.00000 -0.00000 0.00000 0.00000 2.19204 A45 2.03086 -0.00000 0.00000 0.00000 0.00000 2.03087 A46 2.13824 0.00000 0.00000 0.00000 0.00001 2.13824 A47 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A48 1.94102 -0.00000 -0.00000 -0.00000 -0.00000 1.94102 A49 1.99262 0.00000 0.00000 -0.00000 -0.00000 1.99262 A50 2.19643 0.00000 -0.00000 0.00000 0.00000 2.19643 A51 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A52 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A53 2.10360 -0.00000 0.00000 0.00000 0.00000 2.10360 A54 2.24668 -0.00000 -0.00000 -0.00000 -0.00000 2.24668 A55 1.99604 -0.00000 0.00000 -0.00000 0.00000 1.99604 A56 2.07685 -0.00000 0.00000 0.00000 0.00000 2.07685 A57 2.21025 0.00000 -0.00000 -0.00000 -0.00000 2.21024 A58 2.12013 0.00000 -0.00000 -0.00000 -0.00000 2.12013 A59 2.08694 -0.00000 0.00000 0.00000 0.00000 2.08694 A60 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A61 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A62 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A63 2.07418 0.00000 -0.00000 0.00000 0.00000 2.07418 A64 2.08987 -0.00000 -0.00000 -0.00000 -0.00000 2.08987 A65 2.10082 0.00000 -0.00000 -0.00000 -0.00000 2.10082 A66 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A67 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A69 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 -0.00000 -0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A72 2.10026 0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 -0.00000 -0.00000 0.00000 -0.00000 2.09910 A76 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 A77 3.14171 -0.00000 -0.00001 0.00000 -0.00000 3.14170 D1 0.00923 -0.00000 -0.00000 -0.00000 -0.00000 0.00923 D2 3.13707 -0.00000 0.00000 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0.53504 D57 1.26485 -0.00000 0.00000 0.00001 0.00001 1.26486 D58 -2.00778 -0.00000 -0.00000 0.00001 0.00001 -2.00777 D59 -0.21184 -0.00000 0.00000 -0.00000 0.00000 -0.21183 D60 -2.55728 0.00000 0.00000 0.00000 0.00000 -2.55728 D61 2.28635 -0.00000 -0.00000 -0.00001 -0.00001 2.28634 D62 -0.05910 -0.00000 -0.00000 -0.00001 -0.00001 -0.05911 D63 3.13583 0.00000 -0.00000 0.00000 0.00000 3.13584 D64 -0.19985 0.00000 -0.00000 0.00000 -0.00000 -0.19985 D65 -0.02312 0.00000 -0.00000 0.00001 0.00001 -0.02311 D66 2.92438 0.00000 0.00000 0.00000 0.00000 2.92438 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 -0.00000 0.00000 -0.00000 0.00000 0.51323 D69 0.50616 0.00000 0.00000 0.00000 0.00001 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27163 -0.00000 -0.00000 -0.00000 -0.00001 -0.27164 D72 2.65925 -0.00000 -0.00000 -0.00000 -0.00001 2.65925 D73 2.74618 0.00000 0.00001 0.00000 0.00001 2.74618 D74 -0.25979 0.00000 0.00001 -0.00000 0.00000 -0.25978 D75 -0.08769 -0.00000 -0.00001 -0.00003 -0.00004 -0.08773 D76 3.03942 -0.00000 -0.00001 -0.00003 -0.00004 3.03938 D77 1.24056 -0.00000 -0.00001 -0.00003 -0.00004 1.24051 D78 -1.91552 -0.00000 -0.00001 -0.00003 -0.00004 -1.91557 D79 -2.70072 -0.00000 -0.00001 -0.00003 -0.00004 -2.70076 D80 0.42639 -0.00000 -0.00001 -0.00003 -0.00004 0.42635 D81 0.00953 -0.00000 -0.00000 0.00000 0.00000 0.00953 D82 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D83 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11981 D84 0.01077 0.00000 0.00000 -0.00000 0.00000 0.01077 D85 -2.95327 0.00000 0.00001 0.00003 0.00004 -2.95323 D86 0.18904 0.00000 0.00001 0.00003 0.00004 0.18908 D87 0.19978 0.00000 0.00001 0.00003 0.00004 0.19982 D88 -2.94109 0.00000 0.00001 0.00003 0.00004 -2.94105 D89 -3.13176 -0.00000 0.00000 0.00000 0.00000 -3.13176 D90 0.02303 0.00000 0.00000 0.00000 0.00000 0.02303 D91 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11928 0.00000 0.00000 0.00000 0.00000 -3.11928 D93 3.13366 0.00000 -0.00000 0.00000 0.00000 3.13366 D94 -0.00728 0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 0.00000 -0.00000 0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 -0.00000 -0.00000 -0.00000 3.13502 D97 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D98 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12384 -0.00000 -0.00000 -0.00000 -0.00000 3.12384 D100 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 -0.00000 -0.00000 3.13364 D104 -0.00432 0.00000 -0.00000 0.00000 0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO 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=-1.245436D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669659 5.269894 7.278524 2 9 0 -1.115103 8.032176 3.890056 3 9 0 3.891389 9.710672 3.949285 4 8 0 3.114502 5.648251 4.846603 5 1 0 3.310393 5.419899 3.916260 6 7 0 5.280751 7.424247 0.936288 7 7 0 4.419032 6.009515 2.463415 8 7 0 4.982840 7.078451 3.075625 9 7 0 2.048249 7.513494 8.466224 10 7 0 -0.476436 9.384242 15.405853 11 6 0 4.621238 6.267876 1.183402 12 6 0 5.485245 7.908096 2.148327 13 6 0 4.947660 7.189139 4.523443 14 6 0 3.542167 6.942827 5.040566 15 6 0 2.431927 8.037999 4.930438 16 6 0 1.069217 7.566252 4.581864 17 6 0 0.118702 8.445159 4.214044 18 6 0 0.358894 9.865664 4.401185 19 6 0 1.646210 10.254494 4.347289 20 6 0 2.669003 9.406417 4.438406 21 6 0 3.080915 7.565696 6.292472 22 6 0 2.302110 6.892501 7.351531 23 6 0 1.021458 5.485203 8.851912 24 6 0 1.322246 6.728938 9.333544 25 6 0 0.937317 7.281648 10.646630 26 6 0 0.398906 6.469741 11.652064 27 6 0 0.031609 7.005773 12.875733 28 6 0 0.204890 8.373588 13.114518 29 6 0 0.748850 9.193455 12.120341 30 6 0 1.110856 8.647266 10.898953 31 6 0 -0.171964 8.933137 14.382006 32 1 0 4.280331 5.596824 0.408720 33 1 0 5.976163 8.836697 2.397643 34 1 0 0.844820 6.509509 4.642467 35 1 0 -0.460548 10.489133 4.752930 36 1 0 3.714650 8.343857 6.705537 37 1 0 0.453423 4.697084 9.323819 38 1 0 0.273743 5.404892 11.488579 39 1 0 -0.383258 6.370508 13.650019 40 1 0 0.883790 10.252671 12.308073 41 1 0 1.533180 9.275162 10.123591 42 1 0 5.318213 8.173782 4.796071 43 1 0 5.597756 6.424169 4.956749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183320 0.000000 3 F 5.978329 5.280702 0.000000 4 O 2.853939 4.948499 4.232257 0.000000 5 H 3.744239 5.139036 4.330055 0.977781 0.000000 6 N 7.609545 7.071158 4.029419 4.810131 4.096335 7 N 5.593869 6.062434 4.023031 2.740783 1.920283 8 N 5.649107 6.225576 2.980459 2.944915 2.500908 9 N 2.566652 5.587230 5.350467 4.209238 5.165106 10 N 9.358796 11.612474 12.265292 11.762238 12.730547 11 C 6.845312 6.583642 4.476118 4.009143 3.147363 12 C 6.916482 6.827415 3.005513 4.243585 3.747891 13 C 4.692468 6.153777 2.793474 2.416451 2.485865 14 C 3.363546 4.919402 2.995633 1.377116 1.907116 15 C 3.709038 3.696465 2.427040 2.486732 2.941888 16 C 3.592459 2.338148 3.600464 2.816382 3.173756 17 C 4.677479 1.340820 3.988080 4.147004 4.407694 18 C 5.578376 2.407404 3.564653 5.057504 5.358295 19 C 5.782640 3.573879 2.344136 4.860316 5.131140 20 C 5.116227 4.063088 1.351310 3.806430 4.071406 21 C 2.869608 4.857548 3.278462 2.401721 3.209905 22 C 1.743036 4.995799 4.695016 2.912526 3.871212 23 C 1.715247 5.972602 7.080031 4.522159 5.440969 24 C 2.544132 6.104970 6.669443 4.951031 5.917201 25 C 3.990941 7.101197 7.712400 6.406905 7.375329 26 C 4.709809 8.061153 9.057255 7.373168 8.331962 27 C 6.084836 9.116515 10.094347 8.707125 9.671483 28 C 6.770324 9.324679 9.968930 9.178874 10.147728 29 C 6.299635 8.518243 8.769790 8.430424 9.386595 30 C 4.982611 7.379557 7.560428 7.045540 8.000741 31 C 8.201852 10.572712 11.223059 10.607320 11.575901 32 H 7.356405 6.867412 5.441565 4.588748 3.643477 33 H 7.422335 7.291131 2.741844 4.934845 4.592062 34 H 3.027507 2.593440 4.473201 2.436164 2.791716 35 H 6.177124 2.685075 4.493461 6.018629 6.373158 36 H 3.736248 5.599159 3.081614 3.328980 4.061160 37 H 2.447565 6.565736 8.114264 5.294481 6.158444 38 H 4.437495 8.158986 9.405745 7.228069 8.158521 39 H 6.783934 9.927417 11.114564 9.500322 10.454318 40 H 7.123343 8.932479 8.899930 9.047116 9.983317 41 H 4.914794 6.885882 6.623659 6.595580 7.520139 42 H 5.282716 6.498344 2.261616 3.352194 3.519841 43 H 4.706691 6.984697 3.837678 2.603984 2.706142 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187484 1.354734 0.000000 9 N 8.194936 6.626936 6.153019 0.000000 10 N 15.695703 14.242931 13.680457 7.617885 0.000000 11 C 1.353963 1.321390 2.090047 7.823767 15.426475 12 C 1.320971 2.200158 1.341865 7.203088 14.611045 13 C 3.610250 2.432010 1.452470 4.904825 12.355814 14 C 4.483251 2.877789 2.440272 3.780553 11.381952 15 C 4.944262 3.761587 3.296699 3.595010 10.954691 16 C 5.572020 4.258229 4.221747 4.006188 11.083901 17 C 6.199411 5.243081 5.179163 4.761532 11.246895 18 C 6.495437 5.925331 5.559365 4.991109 11.046821 19 C 5.731937 5.409007 4.778857 4.963905 11.294017 20 C 4.797401 4.301411 3.553934 4.493530 11.409608 21 C 5.792063 4.344414 3.768664 2.407140 9.950657 22 C 7.092983 5.399510 5.050175 1.301006 8.877003 23 C 9.195574 7.254744 7.183069 2.305866 7.771765 24 C 9.309518 7.570094 7.258351 1.376536 6.867229 25 C 10.638444 8.983633 8.586481 2.458066 5.391642 26 C 11.814032 10.040144 9.743628 3.736218 4.832336 27 C 13.049098 11.342767 10.980077 4.875283 3.509520 28 C 13.227808 11.695890 11.193104 5.073891 2.595350 29 C 12.196363 10.810362 10.208173 4.226497 3.511740 30 C 10.869153 9.437164 8.868929 2.842941 4.834747 31 C 14.587535 13.102580 12.563682 6.476203 1.159510 32 H 2.149104 2.100316 3.130674 8.577831 16.182873 33 H 2.148062 3.228302 2.130206 7.348949 14.530979 34 H 5.852350 4.215834 4.461155 4.132475 11.218747 35 H 7.544720 7.008506 6.639019 5.379317 10.710080 36 H 6.048354 4.892944 4.047941 2.562501 9.713037 37 H 10.054412 8.032040 8.076290 3.348298 7.734677 38 H 11.853217 9.950003 9.785407 4.090195 5.634096 39 H 13.958163 12.179179 11.879141 5.838695 3.489159 40 H 12.516020 11.288029 10.588484 4.859924 3.492939 41 H 10.093399 8.813108 8.148590 2.472981 5.652676 42 H 3.932065 3.306639 2.066921 4.959705 12.149512 43 H 4.155088 2.788914 2.084426 5.109016 12.443537 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539109 0.000000 14 C 4.061732 3.615569 1.517727 0.000000 15 C 4.686865 4.132767 2.686097 1.563382 0.000000 16 C 5.084504 5.053737 3.897171 2.591244 1.483586 17 C 5.847921 5.775413 4.999214 3.828871 2.455608 18 C 6.439393 5.931856 5.313709 4.368639 2.813882 19 C 5.895260 5.007913 4.508547 3.878456 2.422863 20 C 4.925111 3.926913 3.180539 2.682217 1.473387 21 C 5.491769 4.803329 2.599229 1.472408 1.580946 22 C 6.619240 6.183617 3.883943 2.623135 2.681550 23 C 8.507470 8.410342 6.087208 4.796353 4.887141 24 C 8.804586 8.387390 6.040900 4.837711 4.725714 25 C 10.205473 9.659049 7.320165 6.190960 5.956573 26 C 11.289895 10.874775 8.486809 7.335926 7.195336 27 C 12.582519 12.067873 9.693396 8.585908 8.363894 28 C 12.895336 12.180155 9.884501 8.852864 8.488314 29 C 11.965410 11.114254 8.908431 7.936697 7.474124 30 C 10.600765 9.810968 7.582501 6.567883 6.143257 31 C 14.292709 13.517308 11.244702 10.247858 9.844473 32 H 1.080121 3.133693 4.462258 4.879612 5.460941 33 H 3.147863 1.079564 2.879460 4.061542 4.428835 34 H 5.126875 5.450717 4.160452 2.760784 2.222188 35 H 7.509000 6.985568 6.339663 5.355441 3.795521 36 H 5.968717 4.908468 2.759569 2.182834 2.211312 37 H 9.279249 9.333676 7.032219 5.738463 5.863274 38 H 11.217937 10.984811 8.575671 7.390852 7.389196 39 H 13.433988 13.003553 10.601095 9.479408 9.313263 40 H 12.393765 11.396967 9.300577 8.416573 7.856908 41 H 9.925061 9.005138 6.882718 5.942470 5.413608 42 H 4.143625 2.666278 1.086811 2.174711 2.892601 43 H 3.900790 3.178353 1.093416 2.121668 3.553535 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413400 1.452772 0.000000 19 C 2.759455 2.371651 1.345837 0.000000 20 C 2.442560 2.734664 2.355609 1.331781 0.000000 21 C 2.640664 3.723979 4.034379 3.615487 2.644897 22 C 3.105644 4.125753 4.617394 4.556169 3.865318 23 C 4.750406 5.575493 6.279840 6.589998 6.129384 24 C 4.831519 5.532017 5.924125 6.115328 5.739775 25 C 6.072872 6.588023 6.783604 7.001574 6.786414 26 C 7.186055 7.700970 8.006818 8.321050 8.112599 27 C 8.377293 8.780904 8.950087 9.267982 9.160099 28 C 8.614235 8.901179 8.841504 9.081824 9.078188 29 C 7.718747 7.966590 7.758176 7.896290 7.921140 30 C 6.409051 6.761155 6.653640 6.767133 6.689005 31 C 9.972546 10.183813 10.038336 10.283350 10.352306 32 H 5.621835 6.317647 7.038497 6.644156 5.774752 33 H 5.519327 6.145117 6.051997 4.955780 3.927672 34 H 1.082004 2.111287 3.399723 3.841128 3.429484 35 H 3.303434 2.191748 1.088082 2.158247 3.326452 36 H 3.480369 4.375915 4.345921 3.672916 2.713354 37 H 5.576510 6.345857 7.138311 7.554694 7.138198 38 H 7.280588 7.885817 8.374777 8.740728 8.453070 39 H 9.261259 9.674386 9.915030 10.283232 10.167932 40 H 8.182026 8.328611 7.933737 7.997211 8.113864 41 H 5.817763 6.132894 5.871419 5.859823 5.799020 42 H 4.297551 5.239019 5.254831 4.244334 2.943744 43 H 4.685355 5.886938 6.292711 5.536925 4.211897 21 22 23 24 25 21 C 0.000000 22 C 1.476935 0.000000 23 C 3.888515 2.423158 0.000000 24 C 3.611260 2.217038 1.367230 0.000000 25 C 4.861521 3.587724 2.540729 1.475755 0.000000 26 C 6.092579 4.721810 3.032777 2.509039 1.399993 27 C 7.276751 5.973676 4.413963 3.780144 2.421841 28 C 7.447451 6.309039 5.213383 4.271900 2.796293 29 C 6.484766 5.518020 4.950563 3.764155 2.421229 30 C 5.125485 4.133097 3.767892 2.484990 1.399534 31 C 8.825626 7.727406 6.625287 5.707725 4.232133 32 H 6.319303 7.334492 9.050978 9.470186 10.900879 33 H 5.016731 6.466806 8.799955 8.614424 9.790502 34 H 2.972906 3.099904 4.335877 4.720412 6.054315 35 H 4.843411 5.226927 6.636061 6.188654 6.854027 36 H 1.085254 2.125797 4.475724 3.903585 4.937010 37 H 4.931706 3.482444 1.080043 2.209837 2.943460 38 H 6.288785 4.841736 2.741813 2.737998 2.161348 39 H 8.219639 6.866922 5.077284 4.655016 3.405061 40 H 6.945117 6.153835 5.890055 4.632145 3.404444 41 H 4.471603 3.735323 4.030238 2.674309 2.145395 42 H 2.759436 4.155591 6.491564 6.216429 7.363232 43 H 3.069483 4.100683 6.082471 6.126108 7.404708 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399272 0.000000 29 C 2.785743 2.423015 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721128 2.454593 1.435840 2.455767 3.722768 32 H 11.926451 13.246252 13.629268 12.750262 11.375226 33 H 11.061310 12.185252 12.180865 11.044588 9.796906 34 H 7.023879 8.288200 8.698273 7.945525 6.616978 35 H 8.030706 8.851889 8.650694 7.577610 6.605709 36 H 6.242964 7.309348 7.307143 6.232005 4.945355 37 H 2.926774 4.257237 5.286573 5.303316 4.303162 38 H 1.084572 2.132053 3.385495 3.870150 3.400207 39 H 2.147894 1.084064 2.155228 3.404499 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870288 3.394531 2.146826 1.083420 42 H 8.608599 9.725912 9.766400 8.692741 7.427732 43 H 8.476872 9.696936 9.971582 9.082834 7.770728 31 32 33 34 35 31 C 0.000000 32 H 15.040167 0.000000 33 H 13.469733 4.162744 0.000000 34 H 10.087935 5.528141 6.065123 0.000000 35 H 9.758253 8.079776 7.050473 4.189701 0.000000 36 H 8.624453 6.893192 4.890326 3.982087 5.084010 37 H 6.627254 9.743395 9.777984 5.035190 7.434797 38 H 4.584658 11.783584 11.266765 6.958129 8.470989 39 H 2.673484 14.059859 13.158278 9.091946 9.804450 40 H 2.675254 13.221498 11.231824 8.530786 7.677458 41 H 4.599847 10.745033 8.923151 6.177815 5.855995 42 H 11.072886 5.192954 2.573871 4.775421 6.225495 43 H 11.332257 4.806732 3.537302 4.764080 7.298528 36 37 38 39 40 36 H 0.000000 37 H 5.548869 0.000000 38 H 6.584439 2.284614 0.000000 39 H 8.301372 4.713426 2.456805 0.000000 40 H 6.560926 6.321039 4.954260 4.298536 0.000000 41 H 4.160436 4.771196 4.292828 4.954336 2.479757 42 H 2.499280 7.500274 8.826272 10.684145 8.967501 43 H 3.207733 6.965507 8.488158 10.552172 9.535244 41 42 43 41 H 0.000000 42 H 6.627366 0.000000 43 H 7.165556 1.779074 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237911 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9898236335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9557401352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000082 0.000049 -0.000034 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2494 1746. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001021 -0.000000515 0.000000059 2 9 -0.000001089 -0.000002366 -0.000000184 3 9 -0.000001875 0.000000705 0.000000133 4 8 0.000000970 0.000000074 -0.000000253 5 1 0.000000988 0.000000293 0.000000581 6 7 -0.000000334 0.000001415 -0.000001271 7 7 0.000000876 0.000001538 0.000000238 8 7 -0.000000414 0.000000712 -0.000000346 9 7 0.000000007 -0.000000105 0.000000603 10 7 -0.000000659 -0.000000795 -0.000000249 11 6 0.000000711 0.000000489 0.000000612 12 6 -0.000000036 0.000000818 0.000001456 13 6 0.000000153 0.000001099 0.000000286 14 6 0.000001272 0.000001944 -0.000000605 15 6 -0.000001006 -0.000000980 -0.000000793 16 6 -0.000000713 -0.000000176 -0.000000043 17 6 0.000000652 -0.000000461 0.000000424 18 6 -0.000001426 -0.000002352 -0.000000230 19 6 -0.000001466 0.000001081 -0.000000425 20 6 0.000000261 -0.000000331 -0.000000027 21 6 -0.000000361 -0.000000224 0.000001053 22 6 0.000000700 -0.000000216 -0.000000180 23 6 0.000001467 0.000000185 -0.000000278 24 6 0.000000736 -0.000000004 -0.000000103 25 6 0.000000184 0.000000181 0.000000275 26 6 0.000000977 -0.000000452 -0.000000437 27 6 0.000000420 0.000000112 0.000000483 28 6 -0.000000024 -0.000001138 -0.000000817 29 6 -0.000000972 -0.000000350 0.000000581 30 6 -0.000000648 -0.000001274 -0.000000429 31 6 -0.000000953 -0.000000557 0.000000720 32 1 0.000000904 0.000000673 -0.000000267 33 1 -0.000000671 0.000002014 -0.000000149 34 1 0.000000567 -0.000001009 -0.000000025 35 1 -0.000001450 -0.000001247 -0.000000064 36 1 -0.000000437 0.000001255 -0.000000268 37 1 0.000001381 -0.000000989 0.000000205 38 1 0.000001224 -0.000000923 0.000000102 39 1 0.000000669 -0.000000926 0.000000269 40 1 -0.000001305 -0.000000248 -0.000000114 41 1 -0.000000689 -0.000000009 -0.000000355 42 1 -0.000000502 0.000001638 -0.000000043 43 1 0.000000889 0.000001418 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 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 0.000000942 RMS 0.000000239 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= -1.32D-10 DEPred=-1.25D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.73D-04 DXMaxT set to 1.79D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00272 0.00805 0.01040 0.01110 Eigenvalues --- 0.01416 0.01473 0.01542 0.01650 0.01789 Eigenvalues --- 0.01851 0.01881 0.01966 0.02059 0.02095 Eigenvalues --- 0.02102 0.02151 0.02157 0.02187 0.02188 Eigenvalues --- 0.02213 0.02215 0.02218 0.02295 0.02375 Eigenvalues --- 0.02381 0.02413 0.02514 0.02525 0.02580 Eigenvalues --- 0.02778 0.02980 0.04204 0.04735 0.05325 Eigenvalues --- 0.05556 0.05626 0.06010 0.06405 0.06726 Eigenvalues --- 0.07772 0.08791 0.09224 0.10551 0.12336 Eigenvalues --- 0.12988 0.15591 0.15813 0.15908 0.15994 Eigenvalues --- 0.16001 0.16005 0.16006 0.16113 0.16208 Eigenvalues --- 0.16634 0.17299 0.18270 0.20195 0.20968 Eigenvalues --- 0.22003 0.22428 0.22784 0.23000 0.23617 Eigenvalues --- 0.23863 0.23936 0.24447 0.24570 0.24975 Eigenvalues --- 0.25004 0.25412 0.25754 0.26149 0.27225 Eigenvalues --- 0.28122 0.30243 0.30681 0.30879 0.32564 Eigenvalues --- 0.33144 0.33306 0.34325 0.34673 0.34933 Eigenvalues --- 0.35036 0.35130 0.35305 0.35352 0.35389 Eigenvalues --- 0.35417 0.35438 0.35612 0.35691 0.35784 Eigenvalues --- 0.35975 0.36152 0.36738 0.38261 0.40803 Eigenvalues --- 0.41984 0.42541 0.44189 0.45811 0.46365 Eigenvalues --- 0.46753 0.47509 0.48014 0.49073 0.49801 Eigenvalues --- 0.50544 0.51079 0.52631 0.53376 0.54228 Eigenvalues --- 0.54637 0.56372 0.57110 0.58035 0.60180 Eigenvalues --- 0.64341 0.67280 1.28584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.02894977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10435158D-03 Quartic linear search produced a step of 1.86891. Iteration 1 RMS(Cart)= 0.00018898 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 3.29386 -0.00000 0.00001 -0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55361 -0.00000 0.00001 -0.00000 0.00000 2.55361 R5 1.84774 -0.00000 -0.00001 0.00001 -0.00001 1.84773 R6 2.60237 0.00000 0.00001 -0.00001 -0.00000 2.60237 R7 2.55862 0.00000 0.00001 -0.00000 0.00000 2.55862 R8 2.49627 0.00000 -0.00000 0.00000 -0.00000 2.49627 R9 2.56008 -0.00000 0.00000 0.00000 0.00000 2.56008 R10 2.49707 0.00000 -0.00000 0.00000 -0.00000 2.49706 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 0.00000 2.19116 R16 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00001 -0.00000 0.00000 2.86809 R19 2.05377 0.00000 -0.00000 0.00000 -0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 -0.00000 2.06626 R21 2.95436 0.00000 -0.00002 0.00002 -0.00000 2.95436 R22 2.78245 0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 -0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 -0.00001 0.00000 -0.00001 2.78429 R25 2.98755 0.00000 0.00001 -0.00000 0.00001 2.98757 R26 2.54324 -0.00000 -0.00000 0.00000 -0.00000 2.54324 R27 2.04469 0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 0.00001 -0.00000 0.00000 2.74534 R29 2.54326 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 -0.00000 0.00000 -0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51670 R32 2.79100 -0.00000 -0.00000 -0.00000 -0.00001 2.79100 R33 2.05083 0.00000 -0.00000 0.00000 -0.00000 2.05083 R34 2.58369 0.00000 -0.00000 0.00000 0.00000 2.58369 R35 2.04098 0.00000 -0.00000 0.00000 -0.00000 2.04098 R36 2.78877 0.00000 -0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.64474 -0.00000 0.00000 -0.00000 -0.00000 2.64474 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R41 2.64424 -0.00000 -0.00000 0.00000 -0.00000 2.64424 R42 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 0.00000 2.64323 R44 2.71335 0.00000 -0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 R47 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 -0.00000 -0.00000 -0.00000 1.55264 A2 1.86642 0.00000 0.00001 0.00000 0.00001 1.86644 A3 1.79340 -0.00000 -0.00001 0.00000 -0.00000 1.79340 A4 1.79240 0.00000 -0.00000 0.00000 -0.00000 1.79240 A5 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90855 A6 2.09498 0.00000 -0.00001 -0.00000 -0.00001 2.09497 A7 2.27942 -0.00000 0.00001 0.00000 0.00001 2.27943 A8 1.95057 -0.00000 -0.00000 -0.00000 -0.00000 1.95057 A9 2.00239 -0.00000 0.00001 -0.00000 0.00000 2.00240 A10 2.15729 -0.00000 -0.00000 0.00000 -0.00000 2.15729 A11 2.12350 0.00000 -0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 0.00000 1.92799 A13 2.21100 -0.00000 0.00000 -0.00000 0.00000 2.21100 A14 2.14419 0.00000 -0.00001 0.00001 -0.00000 2.14418 A15 1.92804 -0.00000 0.00000 -0.00001 -0.00000 1.92804 A16 1.88687 0.00000 0.00001 0.00000 0.00001 1.88687 A17 1.90424 0.00000 -0.00001 -0.00000 -0.00001 1.90423 A18 1.95768 -0.00000 -0.00000 0.00000 0.00000 1.95768 A19 1.87761 0.00000 -0.00000 0.00000 -0.00000 1.87761 A20 1.90892 -0.00000 -0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 -0.00000 0.00000 0.00000 1.97378 A22 2.01315 -0.00000 -0.00000 0.00000 -0.00000 2.01315 A23 2.00440 -0.00000 -0.00000 -0.00001 -0.00001 2.00439 A24 2.11759 0.00000 -0.00000 0.00001 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 -0.00000 0.00000 2.10731 A26 2.03319 0.00000 0.00001 0.00000 0.00001 2.03320 A27 2.16502 -0.00000 0.00001 0.00001 0.00001 2.16503 A28 1.94406 -0.00000 -0.00000 -0.00000 -0.00000 1.94406 A29 2.07657 0.00000 0.00000 0.00000 0.00001 2.07658 A30 2.09337 -0.00000 -0.00002 -0.00001 -0.00003 2.09335 A31 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A32 2.08046 -0.00000 -0.00000 0.00000 0.00000 2.08047 A33 2.10209 0.00000 -0.00000 0.00000 -0.00000 2.10209 A34 2.11156 -0.00000 0.00000 -0.00000 0.00000 2.11156 A35 2.07651 0.00000 0.00000 -0.00000 -0.00000 2.07651 A36 2.07897 0.00000 -0.00001 0.00001 -0.00000 2.07897 A37 2.02137 0.00000 0.00000 -0.00000 0.00000 2.02137 A38 2.06849 0.00000 -0.00001 0.00000 -0.00000 2.06849 A39 2.17458 -0.00000 0.00000 -0.00000 0.00000 2.17458 A40 2.15062 -0.00000 -0.00001 0.00000 -0.00001 2.15061 A41 2.06638 0.00000 -0.00001 0.00000 -0.00000 2.06638 A42 2.12536 -0.00000 -0.00000 -0.00000 -0.00000 2.12536 A43 2.08370 0.00000 0.00001 -0.00000 0.00001 2.08370 A44 2.19204 0.00000 0.00001 -0.00001 0.00000 2.19204 A45 2.03087 -0.00000 0.00000 0.00000 0.00000 2.03087 A46 2.13824 0.00000 0.00001 0.00001 0.00003 2.13827 A47 1.93202 -0.00000 -0.00000 -0.00001 -0.00001 1.93201 A48 1.94102 0.00000 -0.00001 -0.00000 -0.00001 1.94101 A49 1.99262 0.00000 -0.00000 0.00000 0.00000 1.99262 A50 2.19643 0.00000 0.00000 -0.00000 0.00000 2.19643 A51 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A52 1.93284 0.00000 0.00000 -0.00000 0.00000 1.93284 A53 2.10360 -0.00000 0.00000 -0.00000 0.00000 2.10361 A54 2.24668 -0.00000 -0.00001 0.00000 -0.00001 2.24668 A55 1.99604 -0.00000 0.00000 0.00000 0.00000 1.99604 A56 2.07685 -0.00000 0.00000 0.00000 0.00000 2.07685 A57 2.21024 0.00000 -0.00000 -0.00000 -0.00000 2.21024 A58 2.12013 0.00000 -0.00000 -0.00000 -0.00000 2.12013 A59 2.08694 -0.00000 0.00000 0.00000 0.00000 2.08694 A60 2.07612 -0.00000 -0.00000 0.00000 0.00000 2.07612 A61 2.10816 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A62 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A63 2.07418 0.00000 0.00000 0.00000 0.00000 2.07418 A64 2.08987 0.00000 -0.00000 0.00000 -0.00000 2.08987 A65 2.10082 0.00000 -0.00000 0.00000 -0.00000 2.10082 A66 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09248 A67 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A69 2.09564 0.00000 -0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 -0.00000 -0.00000 0.00000 -0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 0.00000 2.09208 A72 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A74 2.07695 -0.00000 -0.00000 0.00000 -0.00000 2.07695 A75 2.09910 0.00000 -0.00000 0.00000 0.00000 2.09910 A76 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14088 A77 3.14170 0.00000 -0.00001 0.00001 -0.00000 3.14170 D1 0.00923 0.00000 -0.00000 0.00001 0.00001 0.00924 D2 3.13707 0.00000 -0.00000 0.00002 0.00002 3.13708 D3 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0.00000 -0.00007 -0.00008 -0.00015 -2.99957 D22 1.20931 0.00000 -0.00007 -0.00008 -0.00015 1.20916 D23 2.26474 -0.00000 -0.00005 -0.00012 -0.00017 2.26456 D24 0.11661 0.00000 -0.00006 -0.00012 -0.00018 0.11643 D25 -1.95784 0.00000 -0.00006 -0.00012 -0.00018 -1.95802 D26 -0.00555 -0.00000 0.00000 -0.00001 -0.00000 -0.00555 D27 -3.13427 -0.00000 0.00000 -0.00001 -0.00001 -3.13428 D28 -0.00263 0.00000 -0.00001 0.00000 -0.00000 -0.00263 D29 -3.13412 0.00000 -0.00000 0.00001 0.00001 -3.13412 D30 1.16317 0.00000 -0.00001 -0.00001 -0.00002 1.16316 D31 -1.34206 0.00000 0.00001 -0.00003 -0.00002 -1.34209 D32 -2.64666 -0.00000 -0.00001 -0.00003 -0.00003 -2.64669 D33 -3.01365 0.00000 0.00000 -0.00001 -0.00001 -3.01365 D34 0.76430 -0.00000 0.00001 -0.00003 -0.00001 0.76429 D35 -0.54029 -0.00000 0.00000 -0.00002 -0.00002 -0.54031 D36 -0.91368 0.00000 -0.00000 -0.00000 -0.00001 -0.91368 D37 2.86427 0.00000 0.00001 -0.00002 -0.00001 2.86426 D38 1.55968 0.00000 -0.00000 -0.00002 -0.00002 1.55966 D39 -0.03916 -0.00000 0.00000 -0.00002 -0.00001 -0.03917 D40 -2.58642 -0.00000 -0.00002 -0.00003 -0.00005 -2.58648 D41 2.45281 -0.00000 -0.00001 0.00000 -0.00001 2.45280 D42 -0.09446 -0.00000 -0.00003 -0.00001 -0.00005 -0.09450 D43 0.07567 0.00000 0.00001 0.00002 0.00003 0.07569 D44 2.66492 0.00000 0.00001 0.00000 0.00001 2.66493 D45 -2.38682 0.00000 0.00001 0.00003 0.00004 -2.38678 D46 0.20243 0.00000 0.00001 0.00001 0.00002 0.20245 D47 -2.91672 0.00000 -0.00003 -0.00002 -0.00004 -2.91676 D48 0.24202 0.00000 -0.00004 -0.00003 -0.00006 0.24195 D49 -0.29674 0.00000 -0.00000 0.00000 -0.00000 -0.29674 D50 2.86200 0.00000 -0.00001 -0.00001 -0.00002 2.86197 D51 2.25251 -0.00000 -0.00003 -0.00001 -0.00005 2.25246 D52 -0.87194 -0.00000 -0.00004 -0.00002 -0.00007 -0.87201 D53 0.09777 0.00000 0.00002 0.00001 0.00003 0.09780 D54 3.10832 0.00000 0.00003 0.00002 0.00005 3.10837 D55 -2.47551 -0.00000 -0.00000 -0.00001 -0.00001 -2.47552 D56 0.53504 -0.00000 0.00000 0.00000 0.00001 0.53505 D57 1.26486 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-0.00013 -0.00021 -0.08794 D76 3.03938 -0.00000 -0.00008 -0.00012 -0.00020 3.03918 D77 1.24051 -0.00000 -0.00008 -0.00011 -0.00020 1.24032 D78 -1.91557 0.00000 -0.00008 -0.00010 -0.00019 -1.91575 D79 -2.70076 -0.00000 -0.00008 -0.00011 -0.00019 -2.70095 D80 0.42635 -0.00000 -0.00008 -0.00010 -0.00018 0.42616 D81 0.00953 -0.00000 0.00000 0.00000 0.00001 0.00954 D82 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D83 -3.11981 0.00000 0.00001 0.00001 0.00001 -3.11980 D84 0.01077 -0.00000 0.00000 0.00000 0.00000 0.01077 D85 -2.95323 0.00000 0.00007 0.00011 0.00019 -2.95304 D86 0.18908 0.00000 0.00007 0.00012 0.00019 0.18927 D87 0.19982 0.00000 0.00008 0.00012 0.00020 0.20002 D88 -2.94105 0.00000 0.00008 0.00012 0.00020 -2.94085 D89 -3.13176 0.00000 0.00000 0.00001 0.00001 -3.13175 D90 0.02303 0.00000 0.00001 0.00001 0.00002 0.02305 D91 0.00912 0.00000 0.00000 0.00000 0.00001 0.00912 D92 -3.11928 0.00000 0.00001 0.00001 0.00002 -3.11926 D93 3.13366 -0.00000 0.00000 -0.00001 -0.00001 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00001 -0.00001 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00001 -0.00723 D96 3.13502 -0.00000 -0.00000 -0.00000 -0.00001 3.13501 D97 -0.00475 0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12384 -0.00000 -0.00001 -0.00001 -0.00001 3.12383 D100 -0.01137 -0.00000 -0.00000 -0.00001 -0.00001 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00001 -0.00000 0.00000 -3.13956 D103 3.13364 0.00000 -0.00000 -0.00000 -0.00001 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000761 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-6.187646D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669292 5.270059 7.278375 2 9 0 -1.115106 8.032209 3.889760 3 9 0 3.891370 9.710736 3.949299 4 8 0 3.114455 5.648293 4.846626 5 1 0 3.310490 5.419864 3.916336 6 7 0 5.280834 7.424137 0.936375 7 7 0 4.419295 6.009351 2.463555 8 7 0 4.982911 7.078414 3.075724 9 7 0 2.048190 7.513533 8.466221 10 7 0 -0.476104 9.384065 15.406055 11 6 0 4.621506 6.267669 1.183535 12 6 0 5.485210 7.908087 2.148393 13 6 0 4.947630 7.189177 4.523531 14 6 0 3.542103 6.942877 5.040571 15 6 0 2.431866 8.038039 4.930340 16 6 0 1.069177 7.566288 4.581685 17 6 0 0.118676 8.445194 4.213829 18 6 0 0.358849 9.865698 4.401003 19 6 0 1.646166 10.254541 4.347180 20 6 0 2.668954 9.406463 4.438340 21 6 0 3.080771 7.565772 6.292432 22 6 0 2.301936 6.892587 7.351474 23 6 0 1.021168 5.485337 8.851797 24 6 0 1.322126 6.729000 9.333509 25 6 0 0.937302 7.281660 10.646646 26 6 0 0.399037 6.469699 11.652115 27 6 0 0.031828 7.005686 12.875832 28 6 0 0.205057 8.373504 13.114630 29 6 0 0.748878 9.193424 12.120419 30 6 0 1.110794 8.647281 10.898984 31 6 0 -0.171704 8.933004 14.382166 32 1 0 4.280734 5.596517 0.408880 33 1 0 5.975975 8.836777 2.397674 34 1 0 0.844788 6.509540 4.642240 35 1 0 -0.460619 10.489156 4.752708 36 1 0 3.714465 8.343955 6.705515 37 1 0 0.453045 4.697260 9.323668 38 1 0 0.273929 5.404845 11.488620 39 1 0 -0.382926 6.370380 13.650145 40 1 0 0.883778 10.252642 12.308162 41 1 0 1.533011 9.275216 10.123594 42 1 0 5.318160 8.173833 4.796143 43 1 0 5.597701 6.424229 4.956913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183151 0.000000 3 F 5.978293 5.280701 0.000000 4 O 2.853937 4.948518 4.232285 0.000000 5 H 3.744232 5.139160 4.330138 0.977778 0.000000 6 N 7.609485 7.071089 4.029498 4.810082 4.096284 7 N 5.593885 6.062641 4.023232 2.740802 1.920290 8 N 5.649115 6.225608 2.980556 2.944906 2.500882 9 N 2.566655 5.587438 5.350477 4.209217 5.165104 10 N 9.358790 11.612961 12.265349 11.762212 12.730546 11 C 6.845280 6.583766 4.476300 4.009123 3.147338 12 C 6.916439 6.827294 3.005517 4.243538 3.747837 13 C 4.692513 6.153791 2.793509 2.416453 2.485836 14 C 3.363556 4.919412 2.995648 1.377115 1.907123 15 C 3.708975 3.696464 2.427038 2.486729 2.941943 16 C 3.592344 2.338148 3.600464 2.816391 3.173848 17 C 4.677321 1.340819 3.988081 4.147020 4.407812 18 C 5.578210 2.407405 3.564653 5.057514 5.358408 19 C 5.782516 3.573880 2.344136 4.860334 5.131249 20 C 5.116146 4.063081 1.351312 3.806443 4.071490 21 C 2.869608 4.857549 3.278448 2.401711 3.209910 22 C 1.743038 4.995836 4.695004 2.912511 3.871210 23 C 1.715246 5.972607 7.080011 4.522145 5.440961 24 C 2.544132 6.105150 6.669444 4.951009 5.917194 25 C 3.990940 7.101494 7.712418 6.406880 7.375322 26 C 4.709808 8.061527 9.057268 7.373119 8.331926 27 C 6.084835 9.116945 10.094373 8.707080 9.671454 28 C 6.770319 9.325102 9.968971 9.178848 10.147724 29 C 6.299630 8.518603 8.769839 8.430419 9.386617 30 C 4.982605 7.379848 7.560467 7.045538 8.000765 31 C 8.201846 10.573175 11.223109 10.607294 11.575899 32 H 7.356369 6.867621 5.441780 4.588734 3.643464 33 H 7.422280 7.290891 2.741701 4.934785 4.591998 34 H 3.027429 2.593440 4.473196 2.436166 2.791777 35 H 6.176931 2.685073 4.493463 6.018631 6.373265 36 H 3.736273 5.599144 3.081576 3.328975 4.061160 37 H 2.447567 6.565694 8.114239 5.294475 6.158441 38 H 4.437496 8.159358 9.405740 7.227996 8.158456 39 H 6.783934 9.927883 11.114585 9.500264 10.454274 40 H 7.123337 8.932825 8.899993 9.047125 9.983357 41 H 4.914787 6.886093 6.623704 6.595599 7.520188 42 H 5.282766 6.498346 2.261625 3.352196 3.519821 43 H 4.706771 6.984712 3.837705 2.603988 2.706083 6 7 8 9 10 6 N 0.000000 7 N 2.253032 0.000000 8 N 2.187486 1.354736 0.000000 9 N 8.194911 6.626967 6.152998 0.000000 10 N 15.695709 14.242960 13.680421 7.617889 0.000000 11 C 1.353965 1.321389 2.090047 7.823787 15.426523 12 C 1.320971 2.200159 1.341865 7.203036 14.611001 13 C 3.610253 2.432001 1.452467 4.904769 12.355717 14 C 4.483216 2.877837 2.440271 3.780543 11.381944 15 C 4.944215 3.761712 3.296713 3.595103 10.954846 16 C 5.571943 4.258381 4.221759 4.006354 11.084187 17 C 6.199366 5.243292 5.179204 4.761708 11.247274 18 C 6.495445 5.925567 5.559430 4.991248 11.047184 19 C 5.731980 5.409245 4.778939 4.963995 11.294266 20 C 4.797426 4.301608 3.554002 4.493591 11.409761 21 C 5.792037 4.344467 3.768670 2.407137 9.950661 22 C 7.092946 5.399543 5.050168 1.301008 8.877006 23 C 9.195522 7.254757 7.183059 2.305866 7.771756 24 C 9.309482 7.570113 7.258327 1.376535 6.867227 25 C 10.638419 8.983653 8.586451 2.458067 5.391641 26 C 11.813975 10.040121 9.743559 3.736204 4.832335 27 C 13.049054 11.342753 10.980011 4.875274 3.509517 28 C 13.227801 11.695914 11.193068 5.073893 2.595350 29 C 12.196386 10.810425 10.208174 4.226512 3.511741 30 C 10.869172 9.437230 8.868936 2.842961 4.834748 31 C 14.587535 13.102607 12.563646 6.476205 1.159510 32 H 2.149104 2.100315 3.130675 8.577876 16.182963 33 H 2.148062 3.228302 2.130204 7.348860 14.530892 34 H 5.852215 4.215916 4.461126 4.132676 11.219062 35 H 7.544735 7.008739 6.639085 5.379464 10.710521 36 H 6.048352 4.892993 4.047954 2.562452 9.712985 37 H 10.054358 8.032053 8.076286 3.348298 7.734655 38 H 11.853123 9.949938 9.785304 4.090166 5.634096 39 H 13.958099 12.179140 11.879053 5.838680 3.489154 40 H 12.516074 11.288122 10.588510 4.859947 3.492942 41 H 10.093447 8.813212 8.148634 2.473019 5.652679 42 H 3.932079 3.306646 2.066924 4.959655 12.149419 43 H 4.155111 2.788835 2.084418 5.108899 12.443323 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480102 2.539115 0.000000 14 C 4.061741 3.615520 1.517728 0.000000 15 C 4.686927 4.132678 2.686100 1.563380 0.000000 16 C 5.084572 5.053620 3.897177 2.591251 1.483587 17 C 5.848057 5.775309 4.999229 3.828879 2.455608 18 C 6.439577 5.931784 5.313727 4.368643 2.813883 19 C 5.895460 5.007871 4.508572 3.878465 2.422867 20 C 4.925265 3.926867 3.180562 2.682224 1.473384 21 C 5.491791 4.803287 2.599231 1.472407 1.580952 22 C 6.619245 6.183569 3.883931 2.623131 2.681572 23 C 8.507451 8.410292 6.087205 4.796351 4.887144 24 C 8.804590 8.387336 6.040855 4.837702 4.725780 25 C 10.205489 9.658995 7.320097 6.190949 5.956676 26 C 11.289873 10.874689 8.486699 7.335890 7.195439 27 C 12.582512 12.067794 9.693282 8.585878 8.364017 28 C 12.895370 12.180106 9.884412 8.852853 8.488451 29 C 11.965480 11.114235 8.908379 7.936707 7.474262 30 C 10.600830 9.810951 7.582465 6.567896 6.143379 31 C 14.292751 13.517261 11.244607 10.247847 9.844620 32 H 1.080121 3.133692 4.462250 4.879633 5.461039 33 H 3.147863 1.079564 2.879471 4.061465 4.428668 34 H 5.126864 5.450570 4.160446 2.760789 2.222189 35 H 7.509190 6.985503 6.339680 5.355440 3.795523 36 H 5.968748 4.908450 2.759576 2.182835 2.211310 37 H 9.279225 9.333631 7.032230 5.738467 5.863264 38 H 11.217872 10.984694 8.575534 7.390794 7.389278 39 H 13.433959 13.003455 10.600959 9.479366 9.313384 40 H 12.393867 11.396974 9.300548 8.416598 7.857054 41 H 9.925160 9.005151 6.882724 5.942506 5.413726 42 H 4.143636 2.666290 1.086810 2.174713 2.892602 43 H 3.900750 3.178407 1.093415 2.121668 3.553534 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413400 1.452774 0.000000 19 C 2.759460 2.371655 1.345838 0.000000 20 C 2.442556 2.734659 2.355605 1.331782 0.000000 21 C 2.640675 3.723974 4.034356 3.615464 2.644881 22 C 3.105688 4.125776 4.617386 4.556155 3.865310 23 C 4.750423 5.575482 6.279793 6.589955 6.129358 24 C 4.831653 5.532155 5.924221 6.115384 5.739811 25 C 6.073069 6.588255 6.783799 7.001699 6.786492 26 C 7.186278 7.701253 8.007063 8.321204 8.112685 27 C 8.377544 8.781232 8.950382 9.268174 9.160209 28 C 8.614491 8.901509 8.841809 9.082030 9.078315 29 C 7.718981 7.966879 7.758444 7.896476 7.921263 30 C 6.409255 6.761393 6.653850 6.767277 6.689106 31 C 9.972820 10.184173 10.038676 10.283582 10.352448 32 H 5.621956 6.317857 7.038760 6.644423 5.774952 33 H 5.519123 6.144893 6.051786 4.955591 3.927499 34 H 1.082004 2.111286 3.399725 3.841133 3.429477 35 H 3.303435 2.191747 1.088082 2.158249 3.326451 36 H 3.480369 4.375894 4.345876 3.672865 2.713318 37 H 5.576500 6.345807 7.138225 7.554624 7.138156 38 H 7.280797 7.886089 8.375006 8.740866 8.453137 39 H 9.261521 9.674736 9.915347 10.283437 10.168044 40 H 8.182257 8.328895 7.934006 7.997404 8.113999 41 H 5.817932 6.133075 5.871573 5.859935 5.799112 42 H 4.297553 5.239023 5.254837 4.244344 2.943754 43 H 4.685363 5.886951 6.292719 5.536939 4.211911 21 22 23 24 25 21 C 0.000000 22 C 1.476932 0.000000 23 C 3.888511 2.423157 0.000000 24 C 3.611255 2.217036 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092559 4.721798 3.032787 2.509037 1.399992 27 C 7.276737 5.973668 4.413967 3.780142 2.421841 28 C 7.447452 6.309039 5.213375 4.271898 2.796292 29 C 6.484782 5.518031 4.950548 3.764155 2.421229 30 C 5.125503 4.133109 3.767876 2.484990 1.399534 31 C 8.825628 7.727407 6.625279 5.707723 4.232132 32 H 6.319341 7.334511 9.050966 9.470210 10.900922 33 H 5.016653 6.466728 8.799885 8.614340 9.790412 34 H 2.972941 3.099993 4.335952 4.720596 6.054554 35 H 4.843383 5.226911 6.635994 6.188755 6.854248 36 H 1.085254 2.125787 4.475720 3.903552 4.936965 37 H 4.931703 3.482443 1.080043 2.209834 2.943450 38 H 6.288746 4.841711 2.741838 2.737993 2.161346 39 H 8.219616 6.866909 5.077294 4.655014 3.405060 40 H 6.945146 6.153852 5.890036 4.632145 3.404444 41 H 4.471639 3.735347 4.030215 2.674308 2.145395 42 H 2.759444 4.155588 6.491570 6.216392 7.363171 43 H 3.069474 4.100652 6.082458 6.126012 7.404564 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721128 2.454592 1.435841 2.455767 3.722768 32 H 11.926457 13.246277 13.629339 12.750368 11.375322 33 H 11.061193 12.185138 12.180774 11.044524 9.796844 34 H 7.024147 8.288493 8.698564 7.945791 6.617215 35 H 8.030994 8.852243 8.651060 7.577926 6.605947 36 H 6.242896 7.309282 7.307090 6.231973 4.945330 37 H 2.926794 4.257243 5.286554 5.303283 4.303129 38 H 1.084572 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870964 40 H 3.869887 3.404526 2.154580 1.084154 2.148140 41 H 3.390163 3.870289 3.394531 2.146826 1.083420 42 H 8.608496 9.725804 9.766315 8.692694 7.427701 43 H 8.476669 9.696717 9.971390 9.082694 7.770617 31 32 33 34 35 31 C 0.000000 32 H 15.040249 0.000000 33 H 13.469643 4.162744 0.000000 34 H 10.088241 5.528170 6.064914 0.000000 35 H 9.758665 8.080048 7.050268 4.189705 0.000000 36 H 8.624399 6.893235 4.890276 3.982113 5.083961 37 H 6.627234 9.743373 9.777922 5.035236 7.434683 38 H 4.584659 11.783542 11.266623 6.958387 8.471262 39 H 2.673483 14.059861 13.158147 9.092250 9.804832 40 H 2.675253 13.221639 11.231782 8.531044 7.677775 41 H 4.599848 10.745161 8.923116 6.178014 5.856161 42 H 11.072795 5.192965 2.573882 4.775417 6.225503 43 H 11.332051 4.806674 3.537398 4.764082 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584356 2.284682 0.000000 39 H 8.301295 4.713446 2.456808 0.000000 40 H 6.560909 6.320997 4.954261 4.298536 0.000000 41 H 4.160439 4.771152 4.292826 4.954336 2.479759 42 H 2.499296 7.500293 8.826143 10.684015 8.967476 43 H 3.207730 6.965520 8.487926 10.551923 9.535129 41 42 43 41 H 0.000000 42 H 6.627378 0.000000 43 H 7.165502 1.779074 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237815 0.0641710 0.0618156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9833150115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9492316763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000357 0.000223 -0.000152 Rot= 1.000000 -0.000005 -0.000000 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2869 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2013 739. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 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 0.000001828 0.000000008 0.000000677 2 9 -0.000001497 -0.000002637 -0.000000195 3 9 -0.000002240 0.000000032 0.000000283 4 8 0.000000721 0.000000461 0.000000754 5 1 0.000000748 0.000000113 -0.000001647 6 7 0.000000379 -0.000000592 -0.000000249 7 7 0.000001182 0.000001750 0.000001261 8 7 -0.000001352 -0.000000851 -0.000001754 9 7 -0.000000982 -0.000000059 -0.000000089 10 7 -0.000000468 -0.000000783 -0.000000597 11 6 -0.000000371 0.000002284 -0.000000835 12 6 0.000000497 0.000002213 0.000002109 13 6 -0.000000115 0.000001258 0.000000980 14 6 0.000002511 0.000002107 -0.000000627 15 6 -0.000003382 -0.000001463 0.000001125 16 6 0.000000027 -0.000000996 -0.000000973 17 6 0.000001413 0.000001030 0.000000179 18 6 -0.000001511 -0.000003321 -0.000000392 19 6 -0.000002262 0.000000079 0.000000017 20 6 0.000002394 0.000001093 -0.000001207 21 6 0.000000243 0.000000608 0.000001167 22 6 0.000000244 -0.000000588 -0.000000558 23 6 0.000000936 0.000000244 0.000000890 24 6 0.000000807 -0.000000214 -0.000000193 25 6 0.000000285 -0.000000061 0.000000418 26 6 0.000000639 -0.000000113 -0.000000159 27 6 0.000000528 -0.000000336 -0.000000188 28 6 0.000000095 -0.000000555 -0.000000747 29 6 -0.000000991 -0.000000908 0.000000336 30 6 -0.000000429 -0.000001021 -0.000000452 31 6 -0.000001244 -0.000000682 0.000001180 32 1 0.000001001 0.000000546 -0.000000218 33 1 -0.000000713 0.000002161 -0.000000552 34 1 0.000000448 -0.000001111 0.000000373 35 1 -0.000001316 -0.000000979 0.000000031 36 1 0.000000210 0.000000976 -0.000000116 37 1 0.000001328 -0.000001217 0.000000254 38 1 0.000001219 -0.000001112 -0.000000032 39 1 0.000000643 -0.000000988 0.000000447 40 1 -0.000001263 -0.000000027 -0.000000081 41 1 -0.000000639 0.000000016 -0.000000268 42 1 -0.000000762 0.000001961 -0.000000429 43 1 0.000001210 0.000001673 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001685 RMS 0.000000441 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= 4.75D-10 DEPred=-6.19D-10 R=-7.67D-01 Trust test=-7.67D-01 RLast= 7.81D-04 DXMaxT set to 8.93D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00231 0.00784 0.01030 0.01109 Eigenvalues --- 0.01414 0.01471 0.01533 0.01672 0.01789 Eigenvalues --- 0.01853 0.01881 0.01964 0.02073 0.02097 Eigenvalues --- 0.02102 0.02151 0.02157 0.02187 0.02188 Eigenvalues --- 0.02213 0.02215 0.02218 0.02296 0.02371 Eigenvalues --- 0.02386 0.02429 0.02514 0.02526 0.02598 Eigenvalues --- 0.02774 0.03116 0.04185 0.04739 0.05334 Eigenvalues --- 0.05544 0.05666 0.06013 0.06409 0.06732 Eigenvalues --- 0.07811 0.08826 0.09232 0.10517 0.12187 Eigenvalues --- 0.12988 0.15544 0.15824 0.15901 0.15994 Eigenvalues --- 0.16001 0.16005 0.16007 0.16104 0.16168 Eigenvalues --- 0.16627 0.17338 0.18189 0.20220 0.21002 Eigenvalues --- 0.22000 0.22427 0.22749 0.22981 0.23628 Eigenvalues --- 0.23804 0.23909 0.24445 0.24548 0.24969 Eigenvalues --- 0.25006 0.25309 0.25709 0.25979 0.27268 Eigenvalues --- 0.28424 0.30233 0.30490 0.30916 0.32667 Eigenvalues --- 0.33313 0.33490 0.34326 0.34804 0.34955 Eigenvalues --- 0.35084 0.35095 0.35310 0.35367 0.35388 Eigenvalues --- 0.35424 0.35451 0.35602 0.35714 0.35794 Eigenvalues --- 0.35973 0.36171 0.36730 0.38593 0.40411 Eigenvalues --- 0.41995 0.42550 0.44263 0.45821 0.46406 Eigenvalues --- 0.46618 0.47239 0.48011 0.48863 0.49830 Eigenvalues --- 0.50389 0.51079 0.52419 0.52846 0.53720 Eigenvalues --- 0.54634 0.56408 0.56875 0.58069 0.60279 Eigenvalues --- 0.64372 0.67643 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.03679464D-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: 0.13637 0.86363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016976 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 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55361 -0.00000 -0.00000 -0.00000 -0.00001 2.55360 R5 1.84773 0.00000 0.00000 -0.00000 0.00000 1.84773 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49627 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56008 -0.00000 -0.00000 -0.00000 -0.00001 2.56007 R10 2.49706 0.00000 0.00000 -0.00000 0.00000 2.49706 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 0.00000 -0.00000 0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78429 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98757 0.00000 -0.00001 0.00000 -0.00001 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 -0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 -0.00000 0.00000 0.00000 2.51670 R32 2.79100 0.00000 0.00000 -0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 -0.00000 0.00000 -0.00000 2.58369 R35 2.04098 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.64474 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 -0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 -0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R47 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86644 0.00000 -0.00001 0.00000 -0.00001 1.86643 A3 1.79340 0.00000 0.00000 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2.08694 0.00000 -0.00000 -0.00000 -0.00000 2.08694 A60 2.07612 0.00000 -0.00000 0.00000 -0.00000 2.07612 A61 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10816 A62 2.10078 -0.00000 0.00000 -0.00000 0.00000 2.10078 A63 2.07418 0.00000 -0.00000 0.00000 -0.00000 2.07418 A64 2.08987 0.00000 0.00000 -0.00000 0.00000 2.08987 A65 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A66 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A68 2.09333 0.00000 0.00000 -0.00000 0.00000 2.09333 A69 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A70 2.09084 0.00000 0.00000 -0.00000 0.00000 2.09084 A71 2.09208 -0.00000 -0.00000 0.00000 0.00000 2.09208 A72 2.10027 -0.00000 -0.00000 0.00000 -0.00000 2.10027 A73 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 0.00000 -0.00000 0.00000 -0.00000 2.09910 A76 3.14088 0.00000 0.00000 0.00000 0.00001 3.14089 A77 3.14170 0.00000 0.00000 0.00000 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-3.11926 0.00000 -0.00001 0.00000 -0.00001 -3.11928 D93 3.13366 0.00000 0.00000 -0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 -0.00000 0.00000 3.13502 D97 -0.00476 0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00001 -0.00000 0.00001 3.12384 D100 -0.01138 0.00000 0.00001 -0.00000 0.00001 -0.01137 D101 -0.00160 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 0.00000 3.13364 D104 -0.00432 -0.00000 0.00000 -0.00000 0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000717 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-6.583351D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669616 5.269908 7.278507 2 9 0 -1.115098 8.032186 3.890018 3 9 0 3.891397 9.710680 3.949312 4 8 0 3.114498 5.648250 4.846608 5 1 0 3.310402 5.419887 3.916272 6 7 0 5.280751 7.424245 0.936298 7 7 0 4.419049 6.009503 2.463427 8 7 0 4.982844 7.078445 3.075636 9 7 0 2.048249 7.513492 8.466225 10 7 0 -0.476406 9.384232 15.405868 11 6 0 4.621253 6.267865 1.183414 12 6 0 5.485239 7.908095 2.148339 13 6 0 4.947658 7.189136 4.523454 14 6 0 3.542162 6.942827 5.040568 15 6 0 2.431923 8.037999 4.930427 16 6 0 1.069215 7.566256 4.581841 17 6 0 0.118706 8.445167 4.214018 18 6 0 0.358898 9.865669 4.401167 19 6 0 1.646216 10.254504 4.347285 20 6 0 2.669004 9.406420 4.438409 21 6 0 3.080902 7.565697 6.292469 22 6 0 2.302094 6.892503 7.351526 23 6 0 1.021425 5.485216 8.851899 24 6 0 1.322236 6.728942 9.333540 25 6 0 0.937317 7.281649 10.646631 26 6 0 0.398938 6.469733 11.652076 27 6 0 0.031648 7.005763 12.875749 28 6 0 0.204906 8.373581 13.114527 29 6 0 0.748835 9.193456 12.120339 30 6 0 1.110833 8.647270 10.898947 31 6 0 -0.171941 8.933128 14.382018 32 1 0 4.280354 5.596809 0.408731 33 1 0 5.976145 8.836703 2.397655 34 1 0 0.844816 6.509512 4.642433 35 1 0 -0.460547 10.489139 4.752904 36 1 0 3.714629 8.343864 6.705535 37 1 0 0.453376 4.697103 9.323801 38 1 0 0.273796 5.404881 11.488596 39 1 0 -0.383194 6.370493 13.650043 40 1 0 0.883756 10.252676 12.308066 41 1 0 1.533134 9.275172 10.123576 42 1 0 5.318211 8.173778 4.796083 43 1 0 5.597752 6.424165 4.956761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183308 0.000000 3 F 5.978320 5.280705 0.000000 4 O 2.853938 4.948505 4.232263 0.000000 5 H 3.744235 5.139051 4.330075 0.977779 0.000000 6 N 7.609539 7.071134 4.029434 4.810128 4.096336 7 N 5.593870 6.062441 4.023056 2.740786 1.920287 8 N 5.649107 6.225571 2.980474 2.944914 2.500909 9 N 2.566653 5.587261 5.350452 4.209234 5.165103 10 N 9.358796 11.612526 12.265274 11.762233 12.730544 11 C 6.845308 6.583636 4.476143 4.009143 3.147366 12 C 6.916476 6.827393 3.005520 4.243580 3.747890 13 C 4.692475 6.153778 2.793477 2.416451 2.485863 14 C 3.363549 4.919405 2.995632 1.377116 1.907118 15 C 3.709032 3.696464 2.427038 2.486732 2.941894 16 C 3.592451 2.338148 3.600466 2.816386 3.173767 17 C 4.677466 1.340821 3.988082 4.147009 4.407708 18 C 5.578360 2.407405 3.564652 5.057507 5.358309 19 C 5.782630 3.573883 2.344135 4.860324 5.131160 20 C 5.116216 4.063087 1.351309 3.806433 4.071420 21 C 2.869608 4.857551 3.278450 2.401718 3.209904 22 C 1.743036 4.995811 4.695005 2.912522 3.871208 23 C 1.715247 5.972609 7.080017 4.522156 5.440965 24 C 2.544133 6.104996 6.669428 4.951026 5.917197 25 C 3.990942 7.101235 7.712384 6.406901 7.375325 26 C 4.709810 8.061211 9.057239 7.373161 8.331954 27 C 6.084838 9.116575 10.094331 8.707119 9.671476 28 C 6.770324 9.324727 9.968912 9.178869 10.147724 29 C 6.299635 8.518273 8.769772 8.430422 9.386595 30 C 4.982610 7.379579 7.560410 7.045538 8.000741 31 C 8.201852 10.572763 11.223042 10.607316 11.575898 32 H 7.356402 6.867410 5.441593 4.588749 3.643481 33 H 7.422327 7.291099 2.741833 4.934838 4.592060 34 H 3.027508 2.593439 4.473203 2.436168 2.791721 35 H 6.177106 2.685075 4.493459 6.018632 6.373172 36 H 3.736252 5.599156 3.081590 3.328979 4.061160 37 H 2.447564 6.565736 8.114251 5.294479 6.158440 38 H 4.437497 8.159053 9.405729 7.228058 8.158510 39 H 6.783936 9.927488 11.114548 9.500314 10.454310 40 H 7.123343 8.932498 8.899912 9.047116 9.983319 41 H 4.914792 6.885883 6.623640 6.595579 7.520141 42 H 5.282721 6.498343 2.261611 3.352193 3.519841 43 H 4.706705 6.984700 3.837679 2.603984 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626935 6.153013 0.000000 10 N 15.695695 14.242930 13.680449 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426473 12 C 1.320972 2.200158 1.341864 7.203076 14.611033 13 C 3.610251 2.432010 1.452469 4.904817 12.355803 14 C 4.483245 2.877791 2.440269 3.780551 11.381951 15 C 4.944247 3.761589 3.296694 3.595022 10.954706 16 C 5.572000 4.258232 4.221742 4.006212 11.083932 17 C 6.199390 5.243089 5.179159 4.761556 11.246933 18 C 6.495422 5.925342 5.559364 4.991127 11.046853 19 C 5.731932 5.409025 4.778863 4.963914 11.294032 20 C 4.797397 4.301425 3.553938 4.493531 11.409612 21 C 5.792056 4.344415 3.768662 2.407139 9.950656 22 C 7.092975 5.399509 5.050172 1.301007 8.877004 23 C 9.195566 7.254743 7.183066 2.305865 7.771765 24 C 9.309509 7.570093 7.258345 1.376535 6.867230 25 C 10.638436 8.983632 8.586475 2.458066 5.391643 26 C 11.814021 10.040138 9.743616 3.736215 4.832337 27 C 13.049088 11.342763 10.980066 4.875281 3.509521 28 C 13.227800 11.695888 11.193096 5.073891 2.595351 29 C 12.196358 10.810364 10.208171 4.226500 3.511739 30 C 10.869148 9.437166 8.868928 2.842945 4.834747 31 C 14.587528 13.102579 12.563675 6.476204 1.159510 32 H 2.149103 2.100316 3.130674 8.577831 16.182876 33 H 2.148063 3.228302 2.130205 7.348932 14.530961 34 H 5.852323 4.215829 4.461144 4.132507 11.218787 35 H 7.544704 7.008516 6.639018 5.379339 10.710122 36 H 6.048349 4.892946 4.047940 2.562494 9.713030 37 H 10.054404 8.032041 8.076288 3.348298 7.734676 38 H 11.853203 9.949993 9.785389 4.090189 5.634098 39 H 13.958151 12.179172 11.879127 5.838692 3.489159 40 H 12.516017 11.288035 10.588485 4.859929 3.492938 41 H 10.093395 8.813114 8.148593 2.472988 5.652677 42 H 3.932065 3.306639 2.066921 4.959695 12.149499 43 H 4.155090 2.788907 2.084425 5.109007 12.443522 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061730 3.615561 1.517727 0.000000 15 C 4.686859 4.132751 2.686098 1.563382 0.000000 16 C 5.084496 5.053717 3.897172 2.591247 1.483586 17 C 5.847918 5.775393 4.999215 3.828873 2.455606 18 C 6.439395 5.931838 5.313709 4.368640 2.813881 19 C 5.895271 5.007904 4.508552 3.878461 2.422867 20 C 4.925119 3.926905 3.180543 2.682218 1.473386 21 C 5.491766 4.803321 2.599229 1.472408 1.580949 22 C 6.619236 6.183607 3.883941 2.623134 2.681555 23 C 8.507465 8.410333 6.087207 4.796352 4.887141 24 C 8.804582 8.387379 6.040894 4.837710 4.725721 25 C 10.205470 9.659037 7.320157 6.190958 5.956584 26 C 11.289888 10.874758 8.486793 7.335920 7.195349 27 C 12.582514 12.067858 9.693380 8.585903 8.363909 28 C 12.895333 12.180143 9.884491 8.852861 8.488328 29 C 11.965410 11.114246 8.908428 7.936698 7.474135 30 C 10.600764 9.810961 7.582500 6.567884 6.143266 31 C 14.292708 13.517296 11.244692 10.247856 9.844488 32 H 1.080121 3.133692 4.462257 4.879611 5.460938 33 H 3.147863 1.079564 2.879459 4.061530 4.428812 34 H 5.126859 5.450694 4.160451 2.760788 2.222188 35 H 7.509002 6.985551 6.339665 5.355442 3.795522 36 H 5.968715 4.908461 2.759572 2.182834 2.211311 37 H 9.279245 9.333669 7.032221 5.738463 5.863272 38 H 11.217928 10.984790 8.575649 7.390843 7.389208 39 H 13.433982 13.003536 10.601076 9.479402 9.313279 40 H 12.393768 11.396963 9.300579 8.416576 7.856918 41 H 9.925063 9.005134 6.882724 5.942474 5.413613 42 H 4.143625 2.666277 1.086811 2.174710 2.892601 43 H 3.900786 3.178356 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640669 3.723981 4.034377 3.615487 2.644893 22 C 3.105655 4.125762 4.617396 4.556171 3.865314 23 C 4.750411 5.575495 6.279835 6.589993 6.129376 24 C 4.831538 5.532036 5.924136 6.115333 5.739772 25 C 6.072897 6.588050 6.783624 7.001583 6.786414 26 C 7.186088 7.701011 8.006851 8.321067 8.112602 27 C 8.377327 8.780948 8.950123 9.268001 9.160104 28 C 8.614263 8.901214 8.841531 9.081837 9.078191 29 C 7.718768 7.966612 7.758191 7.896295 7.921139 30 C 6.409068 6.761171 6.653649 6.767135 6.689003 31 C 9.972577 10.183850 10.038367 10.283365 10.352311 32 H 5.621831 6.317648 7.038504 6.644172 5.774764 33 H 5.519299 6.145085 6.051966 4.955755 3.927651 34 H 1.082004 2.111287 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088082 2.158247 3.326451 36 H 3.480368 4.375909 4.345910 3.672904 2.713341 37 H 5.576511 6.345854 7.138300 7.554686 7.138188 38 H 7.280625 7.885865 8.374815 8.740749 8.453075 39 H 9.261298 9.674438 9.915073 10.283256 10.167939 40 H 8.182041 8.328625 7.933744 7.997211 8.113862 41 H 5.817769 6.132894 5.871412 5.859813 5.799013 42 H 4.297551 5.239017 5.254830 4.244336 2.943745 43 H 4.685359 5.886941 6.292713 5.536931 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611258 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540729 1.475755 0.000000 26 C 6.092574 4.721807 3.032780 2.509039 1.399992 27 C 7.276747 5.973675 4.413965 3.780144 2.421842 28 C 7.447450 6.309038 5.213382 4.271899 2.796293 29 C 6.484767 5.518023 4.950560 3.764156 2.421229 30 C 5.125487 4.133099 3.767888 2.484989 1.399533 31 C 8.825625 7.727407 6.625287 5.707725 4.232134 32 H 6.319302 7.334490 9.050976 9.470186 10.900880 33 H 5.016718 6.466792 8.799942 8.614409 9.790484 34 H 2.972915 3.099924 4.335894 4.720442 6.054349 35 H 4.843411 5.226932 6.636056 6.188669 6.854052 36 H 1.085254 2.125796 4.475723 3.903580 4.937003 37 H 4.931703 3.482442 1.080043 2.209837 2.943459 38 H 6.288776 4.841731 2.741819 2.737997 2.161347 39 H 8.219634 6.866920 5.077288 4.655016 3.405061 40 H 6.945121 6.153838 5.890052 4.632145 3.404444 41 H 4.471607 3.735327 4.030232 2.674308 2.145395 42 H 2.759436 4.155589 6.491562 6.216421 7.363222 43 H 3.069486 4.100683 6.082475 6.126102 7.404698 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926450 13.246252 13.629270 12.750265 11.375228 33 H 11.061288 12.185230 12.180847 11.044575 9.796893 34 H 7.023923 8.288245 8.698311 7.945555 6.617004 35 H 8.030748 8.851936 8.650731 7.577631 6.605722 36 H 6.242951 7.309337 7.307135 6.232002 4.945353 37 H 2.926781 4.257241 5.286571 5.303311 4.303156 38 H 1.084572 2.132054 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870288 3.394531 2.146827 1.083420 42 H 8.608580 9.725894 9.766387 8.692737 7.427730 43 H 8.476850 9.696914 9.971568 9.082831 7.770728 31 32 33 34 35 31 C 0.000000 32 H 15.040170 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.087975 5.528126 6.065095 0.000000 35 H 9.758294 8.079782 7.050443 4.189702 0.000000 36 H 8.624446 6.893192 4.890314 3.982092 5.084001 37 H 6.627253 9.743393 9.777973 5.035202 7.434785 38 H 4.584659 11.783580 11.266738 6.958177 8.471038 39 H 2.673483 14.059859 13.158253 9.091996 9.804505 40 H 2.675254 13.221503 11.231814 8.530810 7.677469 41 H 4.599849 10.745035 8.923142 6.177830 5.855988 42 H 11.072874 5.192954 2.573869 4.775421 6.225496 43 H 11.332243 4.806728 3.537308 4.764083 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548869 0.000000 38 H 6.584423 2.284630 0.000000 39 H 8.301358 4.713434 2.456806 0.000000 40 H 6.560927 6.321032 4.954260 4.298536 0.000000 41 H 4.160440 4.771187 4.292827 4.954336 2.479759 42 H 2.499282 7.500274 8.826247 10.684123 8.967502 43 H 3.207741 6.965514 8.488128 10.552145 9.535247 41 42 43 41 H 0.000000 42 H 6.627372 0.000000 43 H 7.165566 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894918588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9554083619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000310 -0.000190 0.000131 Rot= 1.000000 0.000004 0.000000 -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 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2422 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3236 1114. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 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 0.000001232 0.000000053 0.000000180 2 9 -0.000000444 -0.000001987 0.000000002 3 9 -0.000001442 0.000000603 -0.000000053 4 8 0.000000626 0.000000321 0.000000604 5 1 0.000001109 0.000000389 -0.000000488 6 7 -0.000000072 0.000000959 0.000000145 7 7 0.000000993 0.000001033 0.000000117 8 7 -0.000000109 0.000000913 -0.000000391 9 7 0.000000255 -0.000000143 0.000000043 10 7 -0.000000689 -0.000000857 -0.000000226 11 6 0.000000341 0.000000958 -0.000000157 12 6 -0.000000075 0.000001599 0.000000397 13 6 0.000000155 0.000001145 0.000000134 14 6 0.000001091 0.000001429 -0.000000088 15 6 -0.000001093 -0.000000820 -0.000000075 16 6 0.000000075 -0.000000725 -0.000000105 17 6 -0.000000331 -0.000000681 -0.000000050 18 6 -0.000001335 -0.000001755 -0.000000173 19 6 -0.000001392 -0.000000344 -0.000000135 20 6 -0.000000201 0.000000454 -0.000000298 21 6 -0.000000097 0.000000370 0.000000584 22 6 0.000000396 0.000000055 -0.000000250 23 6 0.000000890 -0.000000363 0.000000241 24 6 0.000000567 -0.000000293 -0.000000002 25 6 0.000000204 -0.000000408 0.000000175 26 6 0.000000680 -0.000000503 0.000000175 27 6 0.000000460 -0.000000570 -0.000000021 28 6 -0.000000239 -0.000000624 -0.000000091 29 6 -0.000000789 -0.000000590 -0.000000061 30 6 -0.000000557 -0.000000245 -0.000000117 31 6 -0.000000718 -0.000000683 0.000000157 32 1 0.000000956 0.000000621 -0.000000033 33 1 -0.000000758 0.000001788 -0.000000260 34 1 0.000000542 -0.000000947 0.000000149 35 1 -0.000001533 -0.000001334 -0.000000063 36 1 -0.000000369 0.000000915 -0.000000185 37 1 0.000001446 -0.000000815 0.000000261 38 1 0.000001256 -0.000000810 0.000000128 39 1 0.000000755 -0.000000916 0.000000198 40 1 -0.000001286 -0.000000217 -0.000000143 41 1 -0.000000796 -0.000000079 -0.000000152 42 1 -0.000000356 0.000001509 -0.000000130 43 1 0.000000651 0.000001598 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 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 0.000000590 RMS 0.000000118 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 20 21 DE= -5.83D-10 DEPred=-6.58D-10 R= 8.86D-01 Trust test= 8.86D-01 RLast= 6.76D-04 DXMaxT set to 8.93D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00212 0.00287 0.00676 0.01028 0.01101 Eigenvalues --- 0.01404 0.01468 0.01519 0.01696 0.01789 Eigenvalues --- 0.01854 0.01881 0.01953 0.02062 0.02097 Eigenvalues --- 0.02103 0.02151 0.02156 0.02186 0.02189 Eigenvalues --- 0.02213 0.02216 0.02218 0.02309 0.02376 Eigenvalues --- 0.02397 0.02438 0.02515 0.02526 0.02613 Eigenvalues --- 0.02790 0.03043 0.04165 0.04795 0.05334 Eigenvalues --- 0.05563 0.05729 0.06028 0.06433 0.06804 Eigenvalues --- 0.07853 0.08751 0.09234 0.10542 0.12110 Eigenvalues --- 0.13038 0.15459 0.15831 0.15944 0.15995 Eigenvalues --- 0.16001 0.16006 0.16009 0.16088 0.16185 Eigenvalues --- 0.16610 0.17535 0.18275 0.20000 0.20847 Eigenvalues --- 0.22010 0.22454 0.22762 0.23036 0.23673 Eigenvalues --- 0.23794 0.23902 0.24445 0.24520 0.24987 Eigenvalues --- 0.25009 0.25156 0.25671 0.25956 0.27229 Eigenvalues --- 0.28541 0.30008 0.30459 0.30994 0.32537 Eigenvalues --- 0.33330 0.33693 0.34325 0.34884 0.34993 Eigenvalues --- 0.35113 0.35126 0.35308 0.35380 0.35388 Eigenvalues --- 0.35427 0.35460 0.35596 0.35749 0.35871 Eigenvalues --- 0.35974 0.36167 0.36708 0.38829 0.40137 Eigenvalues --- 0.41983 0.42551 0.45331 0.45862 0.46360 Eigenvalues --- 0.46674 0.47245 0.48050 0.48987 0.50020 Eigenvalues --- 0.50423 0.50997 0.52083 0.52770 0.53949 Eigenvalues --- 0.55266 0.56573 0.57420 0.58181 0.60315 Eigenvalues --- 0.64445 0.67758 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.35781994D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85660 0.14340 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 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84773 0.00000 -0.00000 0.00000 -0.00000 1.84773 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49706 0.00000 -0.00000 -0.00000 -0.00000 2.49706 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.975748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669567 5.269920 7.278494 2 9 0 -1.115088 8.032191 3.889973 3 9 0 3.891410 9.710680 3.949334 4 8 0 3.114491 5.648249 4.846604 5 1 0 3.310404 5.419886 3.916271 6 7 0 5.280752 7.424251 0.936310 7 7 0 4.419069 6.009493 2.463436 8 7 0 4.982848 7.078443 3.075646 9 7 0 2.048243 7.513489 8.466227 10 7 0 -0.476369 9.384224 15.405887 11 6 0 4.621268 6.267862 1.183423 12 6 0 5.485230 7.908103 2.148351 13 6 0 4.947657 7.189130 4.523464 14 6 0 3.542158 6.942825 5.040571 15 6 0 2.431921 8.037997 4.930421 16 6 0 1.069217 7.566256 4.581819 17 6 0 0.118713 8.445170 4.213988 18 6 0 0.358905 9.865670 4.401143 19 6 0 1.646224 10.254507 4.347276 20 6 0 2.669009 9.406419 4.438410 21 6 0 3.080890 7.565694 6.292469 22 6 0 2.302075 6.892504 7.351523 23 6 0 1.021384 5.485229 8.851889 24 6 0 1.322219 6.728945 9.333539 25 6 0 0.937313 7.281649 10.646634 26 6 0 0.398968 6.469727 11.652091 27 6 0 0.031689 7.005755 12.875769 28 6 0 0.204923 8.373577 13.114538 29 6 0 0.748818 9.193459 12.120337 30 6 0 1.110808 8.647275 10.898942 31 6 0 -0.171913 8.933121 14.382034 32 1 0 4.280382 5.596801 0.408738 33 1 0 5.976122 8.836718 2.397669 34 1 0 0.844817 6.509513 4.642405 35 1 0 -0.460543 10.489140 4.752873 36 1 0 3.714614 8.343862 6.705537 37 1 0 0.453320 4.697124 9.323786 38 1 0 0.273847 5.404871 11.488618 39 1 0 -0.383126 6.370479 13.650074 40 1 0 0.883722 10.252682 12.308058 41 1 0 1.533083 9.275182 10.123561 42 1 0 5.318211 8.173771 4.796097 43 1 0 5.597748 6.424156 4.956772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978314 5.280708 0.000000 4 O 2.853948 4.948501 4.232262 0.000000 5 H 3.744246 5.139048 4.330077 0.977779 0.000000 6 N 7.609540 7.071102 4.029434 4.810122 4.096330 7 N 5.593882 6.062443 4.023071 2.740787 1.920288 8 N 5.649116 6.225559 2.980476 2.944912 2.500905 9 N 2.566653 5.587291 5.350443 4.209237 5.165106 10 N 9.358796 11.612589 12.265263 11.762237 12.730550 11 C 6.845313 6.583621 4.476153 4.009139 3.147362 12 C 6.916477 6.827360 3.005509 4.243574 3.747883 13 C 4.692487 6.153775 2.793474 2.416451 2.485861 14 C 3.363556 4.919404 2.995629 1.377116 1.907119 15 C 3.709027 3.696463 2.427037 2.486729 2.941893 16 C 3.592442 2.338147 3.600467 2.816382 3.173764 17 C 4.677452 1.340821 3.988083 4.147005 4.407706 18 C 5.578342 2.407405 3.564652 5.057502 5.358306 19 C 5.782619 3.573885 2.344135 4.860323 5.131161 20 C 5.116208 4.063087 1.351309 3.806431 4.071420 21 C 2.869609 4.857554 3.278443 2.401718 3.209904 22 C 1.743037 4.995820 4.694997 2.912526 3.871212 23 C 1.715247 5.972615 7.080009 4.522165 5.440975 24 C 2.544133 6.105024 6.669419 4.951032 5.917204 25 C 3.990942 7.101277 7.712374 6.406906 7.375331 26 C 4.709811 8.061274 9.057230 7.373164 8.331959 27 C 6.084838 9.116644 10.094321 8.707122 9.671482 28 C 6.770324 9.324782 9.968902 9.178874 10.147730 29 C 6.299634 8.518309 8.769761 8.430428 9.386601 30 C 4.982608 7.379606 7.560399 7.045544 8.000747 31 C 8.201852 10.572823 11.223031 10.607320 11.575903 32 H 7.356408 6.867403 5.441609 4.588748 3.643479 33 H 7.422325 7.291055 2.741805 4.934830 4.592051 34 H 3.027502 2.593440 4.473204 2.436163 2.791716 35 H 6.177086 2.685074 4.493459 6.018627 6.373169 36 H 3.736257 5.599157 3.081576 3.328980 4.061161 37 H 2.447565 6.565737 8.114243 5.294490 6.158452 38 H 4.437498 8.159127 9.405720 7.228058 8.158513 39 H 6.783938 9.927568 11.114538 9.500316 10.454315 40 H 7.123341 8.932523 8.899901 9.047122 9.983325 41 H 4.914789 6.885887 6.623628 6.595586 7.520147 42 H 5.282731 6.498341 2.261605 3.352193 3.519838 43 H 4.706725 6.984698 3.837676 2.603984 2.706130 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194921 6.626940 6.153010 0.000000 10 N 15.695687 14.242934 13.680442 7.617886 0.000000 11 C 1.353964 1.321390 2.090045 7.823764 15.426474 12 C 1.320972 2.200158 1.341864 7.203066 14.611018 13 C 3.610250 2.432009 1.452469 4.904814 12.355793 14 C 4.483239 2.877795 2.440268 3.780551 11.381949 15 C 4.944233 3.761595 3.296689 3.595031 10.954719 16 C 5.571977 4.258235 4.221732 4.006234 11.083966 17 C 6.199362 5.243092 5.179148 4.761582 11.246980 18 C 6.495396 5.925347 5.559354 4.991145 11.046893 19 C 5.731913 5.409035 4.778858 4.963926 11.294054 20 C 4.797385 4.301435 3.553935 4.493534 11.409620 21 C 5.792050 4.344420 3.768661 2.407137 9.950654 22 C 7.092970 5.399516 5.050172 1.301007 8.877004 23 C 9.195565 7.254754 7.183071 2.305865 7.771764 24 C 9.309505 7.570099 7.258345 1.376535 6.867229 25 C 10.638430 8.983637 8.586472 2.458066 5.391642 26 C 11.814013 10.040141 9.743608 3.736212 4.832338 27 C 13.049080 11.342765 10.980057 4.875279 3.509521 28 C 13.227793 11.695892 11.193091 5.073891 2.595351 29 C 12.196351 10.810371 10.208170 4.226503 3.511739 30 C 10.869142 9.437174 8.868928 2.842948 4.834747 31 C 14.587520 13.102584 12.563669 6.476204 1.159510 32 H 2.149103 2.100316 3.130674 8.577836 16.182883 33 H 2.148063 3.228303 2.130206 7.348916 14.530937 34 H 5.852299 4.215828 4.461134 4.132532 11.218826 35 H 7.544678 7.008521 6.639009 5.379360 10.710173 36 H 6.048343 4.892950 4.047939 2.562487 9.713021 37 H 10.054406 8.032053 8.076296 3.348298 7.734674 38 H 11.853193 9.949992 9.785378 4.090183 5.634099 39 H 13.958142 12.179173 11.879116 5.838689 3.489160 40 H 12.516012 11.288043 10.588487 4.859933 3.492937 41 H 10.093391 8.813124 8.148597 2.472995 5.652677 42 H 3.932065 3.306640 2.066921 4.959690 12.149485 43 H 4.155092 2.788899 2.084425 5.109003 12.443508 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480106 2.539107 0.000000 14 C 4.061729 3.615553 1.517726 0.000000 15 C 4.686855 4.132733 2.686097 1.563381 0.000000 16 C 5.084485 5.053691 3.897169 2.591247 1.483585 17 C 5.847905 5.775362 4.999212 3.828872 2.455606 18 C 6.439386 5.931808 5.313706 4.368637 2.813880 19 C 5.895269 5.007879 4.508552 3.878461 2.422869 20 C 4.925120 3.926885 3.180542 2.682216 1.473385 21 C 5.491765 4.803312 2.599231 1.472408 1.580951 22 C 6.619236 6.183601 3.883943 2.623135 2.681558 23 C 8.507470 8.410330 6.087213 4.796357 4.887141 24 C 8.804584 8.387371 6.040893 4.837711 4.725728 25 C 10.205472 9.659027 7.320153 6.190958 5.956594 26 C 11.289889 10.874745 8.486781 7.335917 7.195362 27 C 12.582515 12.067843 9.693368 8.585901 8.363922 28 C 12.895334 12.180130 9.884483 8.852861 8.488340 29 C 11.965412 11.114236 8.908427 7.936700 7.474144 30 C 10.600766 9.810952 7.582501 6.567886 6.143273 31 C 14.292709 13.517283 11.244684 10.247855 9.844501 32 H 1.080122 3.133692 4.462257 4.879613 5.460939 33 H 3.147863 1.079564 2.879459 4.061519 4.428786 34 H 5.126845 5.450669 4.160448 2.760788 2.222187 35 H 7.508993 6.985521 6.339663 5.355440 3.795520 36 H 5.968714 4.908453 2.759574 2.182833 2.211310 37 H 9.279252 9.333669 7.032230 5.738469 5.863271 38 H 11.217926 10.984774 8.575631 7.390837 7.389221 39 H 13.433982 13.003519 10.601059 9.479398 9.313295 40 H 12.393770 11.396954 9.300582 8.416579 7.856926 41 H 9.925065 9.005129 6.882733 5.942479 5.413616 42 H 4.143625 2.666277 1.086811 2.174709 2.892602 43 H 3.900782 3.178362 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452771 0.000000 19 C 2.759463 2.371657 1.345839 0.000000 20 C 2.442560 2.734662 2.355605 1.331783 0.000000 21 C 2.640673 3.723984 4.034377 3.615488 2.644891 22 C 3.105663 4.125769 4.617398 4.556172 3.865312 23 C 4.750417 5.575499 6.279831 6.589990 6.129371 24 C 4.831557 5.532057 5.924149 6.115340 5.739773 25 C 6.072922 6.588082 6.783648 7.001596 6.786417 26 C 7.186123 7.701059 8.006890 8.321090 8.112610 27 C 8.377365 8.780999 8.950166 9.268026 9.160113 28 C 8.614294 8.901256 8.841566 9.081857 9.078197 29 C 7.718789 7.966639 7.758212 7.896306 7.921142 30 C 6.409086 6.761192 6.653663 6.767141 6.689003 31 C 9.972610 10.183895 10.038406 10.283387 10.352318 32 H 5.621826 6.317643 7.038503 6.644177 5.774770 33 H 5.519266 6.145044 6.051923 4.955715 3.927618 34 H 1.082004 2.111288 3.399722 3.841137 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480370 4.375910 4.345907 3.672900 2.713334 37 H 5.576514 6.345853 7.138291 7.554679 7.138181 38 H 7.280665 7.885920 8.374859 8.740775 8.453083 39 H 9.261341 9.674498 9.915124 10.283286 10.167950 40 H 8.182058 8.328644 7.933758 7.997216 8.113862 41 H 5.817775 6.132896 5.871408 5.859807 5.799007 42 H 4.297550 5.239016 5.254828 4.244336 2.943745 43 H 4.685357 5.886939 6.292711 5.536932 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540729 1.475755 0.000000 26 C 6.092569 4.721805 3.032783 2.509038 1.399992 27 C 7.276744 5.973673 4.413967 3.780144 2.421841 28 C 7.447448 6.309038 5.213381 4.271899 2.796293 29 C 6.484769 5.518024 4.950557 3.764155 2.421229 30 C 5.125488 4.133101 3.767885 2.484989 1.399533 31 C 8.825624 7.727407 6.625287 5.707725 4.232134 32 H 6.319304 7.334494 9.050984 9.470192 10.900887 33 H 5.016705 6.466781 8.799935 8.614395 9.790467 34 H 2.972920 3.099936 4.335907 4.720466 6.054380 35 H 4.843412 5.226933 6.636050 6.188684 6.854081 36 H 1.085254 2.125795 4.475723 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288768 4.841726 2.741826 2.737996 2.161347 39 H 8.219628 6.866917 5.077292 4.655016 3.405061 40 H 6.945125 6.153841 5.890048 4.632145 3.404444 41 H 4.471612 3.735331 4.030227 2.674307 2.145395 42 H 2.759437 4.155590 6.491566 6.216418 7.363215 43 H 3.069490 4.100688 6.082485 6.126102 7.404693 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926456 13.246260 13.629277 12.750272 11.375235 33 H 11.061266 12.185207 12.180825 11.044557 9.796877 34 H 7.023964 8.288288 8.698347 7.945581 6.617026 35 H 8.030794 8.851989 8.650774 7.577656 6.605738 36 H 6.242939 7.309324 7.307127 6.231999 4.945352 37 H 2.926787 4.257245 5.286569 5.303306 4.303150 38 H 1.084572 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870288 3.394532 2.146827 1.083420 42 H 8.608564 9.725877 9.766376 8.692733 7.427730 43 H 8.476833 9.696896 9.971557 9.082831 7.770732 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469693 4.162744 0.000000 34 H 10.088012 5.528117 6.065065 0.000000 35 H 9.758342 8.079781 7.050400 4.189702 0.000000 36 H 8.624437 6.893193 4.890302 3.982096 5.083999 37 H 6.627251 9.743403 9.777968 5.035211 7.434772 38 H 4.584660 11.783586 11.266714 6.958224 8.471091 39 H 2.673483 14.059866 13.158228 9.092045 9.804567 40 H 2.675254 13.221510 11.231798 8.530831 7.677485 41 H 4.599849 10.745041 8.923129 6.177840 5.855982 42 H 11.072862 5.192955 2.573868 4.775420 6.225496 43 H 11.332231 4.806722 3.537319 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548870 0.000000 38 H 6.584406 2.284647 0.000000 39 H 8.301343 4.713441 2.456808 0.000000 40 H 6.560928 6.321024 4.954261 4.298536 0.000000 41 H 4.160447 4.771178 4.292827 4.954336 2.479759 42 H 2.499284 7.500281 8.826225 10.684101 8.967504 43 H 3.207748 6.965529 8.488102 10.552120 9.535253 41 42 43 41 H 0.000000 42 H 6.627380 0.000000 43 H 7.165581 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237894 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892558417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551723364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000048 0.000032 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3313 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1858 690. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001464 0.000000049 0.000000037 2 9 -0.000000367 -0.000001914 -0.000000058 3 9 -0.000001294 0.000000858 -0.000000088 4 8 0.000000755 0.000000283 0.000001105 5 1 0.000001160 0.000000325 -0.000000566 6 7 -0.000000741 0.000000912 0.000000136 7 7 0.000000618 0.000001387 0.000000027 8 7 -0.000000024 0.000000808 0.000000132 9 7 -0.000000012 0.000000039 0.000000099 10 7 -0.000000725 -0.000000848 -0.000000186 11 6 0.000001191 0.000000782 -0.000000611 12 6 0.000000221 0.000001449 0.000000142 13 6 0.000000111 0.000001315 0.000000290 14 6 0.000000748 0.000000860 -0.000000275 15 6 -0.000000783 -0.000000431 0.000000220 16 6 0.000000044 -0.000000824 -0.000000066 17 6 -0.000000288 -0.000000839 0.000000153 18 6 -0.000001046 -0.000001147 -0.000000187 19 6 -0.000001834 -0.000000934 0.000000005 20 6 -0.000000599 0.000000623 -0.000000422 21 6 -0.000000189 0.000000426 -0.000000076 22 6 0.000000356 -0.000000105 -0.000000101 23 6 0.000000887 -0.000000428 0.000000434 24 6 0.000000633 -0.000000253 -0.000000069 25 6 0.000000155 -0.000000490 0.000000123 26 6 0.000000724 -0.000000538 0.000000229 27 6 0.000000435 -0.000000830 -0.000000201 28 6 -0.000000243 -0.000000469 -0.000000001 29 6 -0.000000694 -0.000000582 -0.000000176 30 6 -0.000000592 -0.000000144 -0.000000088 31 6 -0.000000662 -0.000000678 0.000000093 32 1 0.000000860 0.000000696 0.000000060 33 1 -0.000000646 0.000001702 -0.000000262 34 1 0.000000520 -0.000000835 0.000000177 35 1 -0.000001518 -0.000001402 -0.000000172 36 1 -0.000000358 0.000000856 -0.000000108 37 1 0.000001483 -0.000000780 0.000000241 38 1 0.000001234 -0.000000744 0.000000112 39 1 0.000000692 -0.000000910 0.000000184 40 1 -0.000001268 -0.000000243 -0.000000131 41 1 -0.000000750 -0.000000112 -0.000000067 42 1 -0.000000268 0.000001471 -0.000000120 43 1 0.000000614 0.000001639 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 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 0.000000689 RMS 0.000000141 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 20 22 DE= -7.00D-11 DEPred=-2.98D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.13D-04 DXMaxT set to 8.93D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00220 0.00247 0.00639 0.01004 0.01110 Eigenvalues --- 0.01419 0.01471 0.01536 0.01679 0.01788 Eigenvalues --- 0.01857 0.01882 0.01969 0.02064 0.02095 Eigenvalues --- 0.02104 0.02151 0.02157 0.02186 0.02189 Eigenvalues --- 0.02212 0.02216 0.02220 0.02317 0.02380 Eigenvalues --- 0.02387 0.02432 0.02514 0.02528 0.02609 Eigenvalues --- 0.02811 0.03306 0.04149 0.04878 0.05325 Eigenvalues --- 0.05580 0.05745 0.06145 0.06419 0.06843 Eigenvalues --- 0.07863 0.08752 0.09225 0.10663 0.12224 Eigenvalues --- 0.13031 0.15364 0.15828 0.15949 0.15994 Eigenvalues --- 0.16001 0.16001 0.16006 0.16047 0.16160 Eigenvalues --- 0.16650 0.17541 0.18359 0.19889 0.20926 Eigenvalues --- 0.22014 0.22489 0.22712 0.22998 0.23660 Eigenvalues --- 0.23818 0.23919 0.24428 0.24536 0.24924 Eigenvalues --- 0.24994 0.25026 0.25647 0.25937 0.27642 Eigenvalues --- 0.29027 0.30004 0.30482 0.31090 0.32749 Eigenvalues --- 0.33303 0.33824 0.34342 0.34923 0.35026 Eigenvalues --- 0.35055 0.35176 0.35300 0.35381 0.35402 Eigenvalues --- 0.35431 0.35555 0.35582 0.35757 0.35848 Eigenvalues --- 0.35986 0.36176 0.36846 0.37898 0.40183 Eigenvalues --- 0.41976 0.42547 0.45369 0.45845 0.46220 Eigenvalues --- 0.46514 0.47246 0.48067 0.49123 0.49844 Eigenvalues --- 0.50700 0.51093 0.51811 0.52786 0.53909 Eigenvalues --- 0.55005 0.56562 0.57059 0.58158 0.60234 Eigenvalues --- 0.64430 0.67230 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.63542948D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19776822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84773 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49706 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78429 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51671 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00440 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 0.00000 0.00000 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-0.00000 -0.00000 3.13502 D97 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01137 -0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.053506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669595 5.269914 7.278502 2 9 0 -1.115095 8.032185 3.890001 3 9 0 3.891400 9.710684 3.949324 4 8 0 3.114493 5.648248 4.846609 5 1 0 3.310393 5.419887 3.916272 6 7 0 5.280763 7.424249 0.936304 7 7 0 4.419043 6.009509 2.463424 8 7 0 4.982846 7.078443 3.075639 9 7 0 2.048246 7.513491 8.466226 10 7 0 -0.476391 9.384231 15.405875 11 6 0 4.621256 6.267873 1.183412 12 6 0 5.485254 7.908091 2.148347 13 6 0 4.947658 7.189129 4.523457 14 6 0 3.542161 6.942825 5.040569 15 6 0 2.431921 8.037996 4.930423 16 6 0 1.069216 7.566253 4.581830 17 6 0 0.118707 8.445165 4.214007 18 6 0 0.358898 9.865666 4.401163 19 6 0 1.646216 10.254504 4.347287 20 6 0 2.669004 9.406419 4.438411 21 6 0 3.080897 7.565696 6.292469 22 6 0 2.302087 6.892503 7.351525 23 6 0 1.021406 5.485223 8.851895 24 6 0 1.322229 6.728944 9.333539 25 6 0 0.937316 7.281650 10.646632 26 6 0 0.398958 6.469731 11.652084 27 6 0 0.031672 7.005760 12.875759 28 6 0 0.204912 8.373581 13.114531 29 6 0 0.748821 9.193460 12.120335 30 6 0 1.110816 8.647275 10.898942 31 6 0 -0.171931 8.933126 14.382024 32 1 0 4.280353 5.596824 0.408725 33 1 0 5.976168 8.836694 2.397668 34 1 0 0.844817 6.509509 4.642419 35 1 0 -0.460548 10.489135 4.752899 36 1 0 3.714622 8.343864 6.705534 37 1 0 0.453350 4.697114 9.323795 38 1 0 0.273832 5.404875 11.488609 39 1 0 -0.383154 6.370486 13.650060 40 1 0 0.883729 10.252682 12.308058 41 1 0 1.533101 9.275180 10.123565 42 1 0 5.318215 8.173769 4.796090 43 1 0 5.597749 6.424154 4.956763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978317 5.280707 0.000000 4 O 2.853939 4.948502 4.232267 0.000000 5 H 3.744236 5.139040 4.330080 0.977780 0.000000 6 N 7.609545 7.071133 4.029442 4.810134 4.096344 7 N 5.593876 6.062428 4.023059 2.740791 1.920293 8 N 5.649112 6.225568 2.980482 2.944917 2.500914 9 N 2.566653 5.587272 5.350446 4.209233 5.165102 10 N 9.358795 11.612550 12.265265 11.762232 12.730543 11 C 6.845315 6.583627 4.476148 4.009150 3.147374 12 C 6.916482 6.827398 3.005533 4.243585 3.747898 13 C 4.692479 6.153779 2.793483 2.416451 2.485866 14 C 3.363552 4.919405 2.995634 1.377117 1.907118 15 C 3.709029 3.696463 2.427039 2.486729 2.941888 16 C 3.592446 2.338148 3.600468 2.816383 3.173756 17 C 4.677457 1.340821 3.988083 4.147007 4.407699 18 C 5.578347 2.407405 3.564652 5.057504 5.358301 19 C 5.782621 3.573884 2.344135 4.860324 5.131157 20 C 5.116211 4.063087 1.351309 3.806434 4.071418 21 C 2.869608 4.857552 3.278447 2.401717 3.209902 22 C 1.743036 4.995814 4.695000 2.912521 3.871207 23 C 1.715247 5.972608 7.080012 4.522157 5.440965 24 C 2.544133 6.105006 6.669421 4.951026 5.917197 25 C 3.990942 7.101250 7.712376 6.406900 7.375324 26 C 4.709809 8.061238 9.057231 7.373158 8.331952 27 C 6.084837 9.116604 10.094323 8.707116 9.671474 28 C 6.770323 9.324747 9.968904 9.178868 10.147723 29 C 6.299634 8.518283 8.769763 8.430423 9.386595 30 C 4.982608 7.379584 7.560402 7.045539 8.000741 31 C 8.201851 10.572786 11.223033 10.607315 11.575897 32 H 7.356410 6.867396 5.441596 4.588757 3.643489 33 H 7.422333 7.291111 2.741852 4.934843 4.592067 34 H 3.027506 2.593440 4.473205 2.436164 2.791707 35 H 6.177091 2.685074 4.493459 6.018628 6.373163 36 H 3.736255 5.599155 3.081581 3.328979 4.061161 37 H 2.447565 6.565732 8.114246 5.294481 6.158441 38 H 4.437496 8.159088 9.405721 7.228053 8.158506 39 H 6.783936 9.927524 11.114540 9.500311 10.454308 40 H 7.123342 8.932502 8.899903 9.047117 9.983320 41 H 4.914791 6.885877 6.623630 6.595581 7.520142 42 H 5.282724 6.498347 2.261618 3.352193 3.519843 43 H 4.706711 6.984699 3.837686 2.603982 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626935 6.153013 0.000000 10 N 15.695695 14.242930 13.680448 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426475 12 C 1.320973 2.200158 1.341864 7.203077 14.611032 13 C 3.610251 2.432011 1.452469 4.904816 12.355800 14 C 4.483246 2.877791 2.440270 3.780551 11.381950 15 C 4.944247 3.761582 3.296693 3.595026 10.954712 16 C 5.571998 4.258221 4.221738 4.006222 11.083947 17 C 6.199390 5.243077 5.179156 4.761565 11.246950 18 C 6.495423 5.925332 5.559363 4.991128 11.046863 19 C 5.731935 5.409020 4.778865 4.963913 11.294034 20 C 4.797400 4.301420 3.553940 4.493529 11.409612 21 C 5.792057 4.344415 3.768663 2.407138 9.950655 22 C 7.092977 5.399511 5.050173 1.301007 8.877004 23 C 9.195571 7.254748 7.183069 2.305865 7.771764 24 C 9.309512 7.570095 7.258346 1.376535 6.867229 25 C 10.638437 8.983633 8.586474 2.458066 5.391642 26 C 11.814020 10.040138 9.743612 3.736213 4.832338 27 C 13.049088 11.342763 10.980062 4.875279 3.509521 28 C 13.227800 11.695889 11.193095 5.073891 2.595351 29 C 12.196359 10.810366 10.208173 4.226502 3.511739 30 C 10.869149 9.437168 8.868930 2.842947 4.834747 31 C 14.587528 13.102580 12.563674 6.476204 1.159509 32 H 2.149103 2.100317 3.130675 8.577834 16.182879 33 H 2.148062 3.228302 2.130206 7.348933 14.530959 34 H 5.852320 4.215817 4.461140 4.132520 11.218806 35 H 7.544705 7.008506 6.639018 5.379340 10.710133 36 H 6.048347 4.892946 4.047940 2.562491 9.713027 37 H 10.054411 8.032048 8.076293 3.348298 7.734674 38 H 11.853201 9.949991 9.785382 4.090184 5.634100 39 H 13.958150 12.179172 11.879122 5.838690 3.489160 40 H 12.516019 11.288037 10.588489 4.859932 3.492936 41 H 10.093398 8.813117 8.148598 2.472993 5.652677 42 H 3.932064 3.306639 2.066921 4.959693 12.149495 43 H 4.155089 2.788910 2.084425 5.109007 12.443519 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061731 3.615563 1.517727 0.000000 15 C 4.686855 4.132755 2.686099 1.563381 0.000000 16 C 5.084488 5.053720 3.897172 2.591247 1.483585 17 C 5.847910 5.775398 4.999216 3.828872 2.455606 18 C 6.439388 5.931846 5.313711 4.368638 2.813880 19 C 5.895268 5.007914 4.508557 3.878461 2.422868 20 C 4.925117 3.926913 3.180547 2.682218 1.473386 21 C 5.491767 4.803323 2.599231 1.472408 1.580951 22 C 6.619239 6.183610 3.883942 2.623134 2.681556 23 C 8.507472 8.410338 6.087210 4.796354 4.887140 24 C 8.804586 8.387381 6.040894 4.837710 4.725724 25 C 10.205473 9.659038 7.320155 6.190958 5.956588 26 C 11.289891 10.874756 8.486786 7.335917 7.195354 27 C 12.582517 12.067855 9.693374 8.585901 8.363915 28 C 12.895336 12.180143 9.884488 8.852861 8.488333 29 C 11.965412 11.114249 8.908431 7.936699 7.474139 30 C 10.600767 9.810964 7.582503 6.567886 6.143269 31 C 14.292710 13.517296 11.244690 10.247856 9.844494 32 H 1.080122 3.133693 4.462259 4.879613 5.460932 33 H 3.147863 1.079564 2.879458 4.061533 4.428820 34 H 5.126851 5.450695 4.160450 2.760787 2.222187 35 H 7.508995 6.985559 6.339667 5.355440 3.795521 36 H 5.968714 4.908461 2.759574 2.182834 2.211311 37 H 9.279253 9.333674 7.032225 5.738466 5.863271 38 H 11.217929 10.984785 8.575637 7.390838 7.389213 39 H 13.433985 13.003532 10.601066 9.479399 9.313286 40 H 12.393770 11.396967 9.300585 8.416579 7.856922 41 H 9.925065 9.005139 6.882733 5.942478 5.413614 42 H 4.143625 2.666276 1.086811 2.174710 2.892606 43 H 3.900787 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355606 1.331783 0.000000 21 C 2.640672 3.723982 4.034375 3.615485 2.644891 22 C 3.105659 4.125763 4.617393 4.556167 3.865311 23 C 4.750413 5.575493 6.279826 6.589986 6.129371 24 C 4.831547 5.532042 5.924135 6.115329 5.739769 25 C 6.072908 6.588061 6.783627 7.001581 6.786412 26 C 7.186105 7.701031 8.006863 8.321071 8.112603 27 C 8.377345 8.780969 8.950136 9.268005 9.160105 28 C 8.614277 8.901229 8.841539 9.081838 9.078191 29 C 7.718777 7.966618 7.758191 7.896291 7.921137 30 C 6.409075 6.761174 6.653645 6.767128 6.688999 31 C 9.972592 10.183867 10.038377 10.283367 10.352311 32 H 5.621820 6.317635 7.038493 6.644165 5.774759 33 H 5.519308 6.145098 6.051982 4.955773 3.927665 34 H 1.082004 2.111288 3.399722 3.841136 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345905 3.672898 2.713335 37 H 5.576511 6.345849 7.138288 7.554676 7.138182 38 H 7.280644 7.885890 8.374831 8.740756 8.453076 39 H 9.261319 9.674464 9.915091 10.283264 10.167941 40 H 8.182047 8.328627 7.933739 7.997203 8.113859 41 H 5.817769 6.132887 5.871398 5.859800 5.799006 42 H 4.297555 5.239022 5.254836 4.244344 2.943753 43 H 4.685358 5.886941 6.292714 5.536935 4.211905 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888512 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540729 1.475755 0.000000 26 C 6.092571 4.721806 3.032781 2.509038 1.399992 27 C 7.276745 5.973673 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213380 4.271899 2.796293 29 C 6.484769 5.518024 4.950558 3.764155 2.421229 30 C 5.125488 4.133100 3.767886 2.484989 1.399533 31 C 8.825625 7.727407 6.625286 5.707725 4.232134 32 H 6.319303 7.334494 9.050984 9.470191 10.900884 33 H 5.016722 6.466796 8.799946 8.614410 9.790485 34 H 2.972919 3.099931 4.335901 4.720454 6.054365 35 H 4.843408 5.226927 6.636044 6.188666 6.854055 36 H 1.085254 2.125796 4.475724 3.903578 4.937001 37 H 4.931703 3.482443 1.080043 2.209837 2.943458 38 H 6.288770 4.841727 2.741821 2.737995 2.161347 39 H 8.219630 6.866918 5.077289 4.655016 3.405061 40 H 6.945124 6.153841 5.890049 4.632145 3.404444 41 H 4.471611 3.735330 4.030229 2.674308 2.145395 42 H 2.759437 4.155589 6.491564 6.216420 7.363219 43 H 3.069490 4.100686 6.082479 6.126103 7.404697 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926455 13.246257 13.629274 12.750268 11.375230 33 H 11.061284 12.185226 12.180846 11.044578 9.796897 34 H 7.023944 8.288267 8.698329 7.945567 6.617014 35 H 8.030761 8.851951 8.650739 7.577629 6.605715 36 H 6.242945 7.309331 7.307133 6.232003 4.945355 37 H 2.926783 4.257242 5.286569 5.303307 4.303152 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870288 3.394532 2.146827 1.083420 42 H 8.608571 9.725885 9.766384 8.692739 7.427733 43 H 8.476840 9.696905 9.971566 9.082837 7.770735 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.087993 5.528116 6.065101 0.000000 35 H 9.758305 8.079771 7.050460 4.189702 0.000000 36 H 8.624443 6.893191 4.890315 3.982095 5.083996 37 H 6.627251 9.743403 9.777978 5.035206 7.434769 38 H 4.584660 11.783585 11.266730 6.958201 8.471056 39 H 2.673483 14.059865 13.158247 9.092021 9.804526 40 H 2.675254 13.221505 11.231820 8.530819 7.677462 41 H 4.599849 10.745036 8.923149 6.177834 5.855969 42 H 11.072870 5.192954 2.573868 4.775423 6.225503 43 H 11.332241 4.806731 3.537304 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584413 2.284638 0.000000 39 H 8.301351 4.713436 2.456808 0.000000 40 H 6.560931 6.321027 4.954261 4.298536 0.000000 41 H 4.160447 4.771182 4.292827 4.954336 2.479759 42 H 2.499284 7.500277 8.826233 10.684111 8.967508 43 H 3.207748 6.965520 8.488111 10.552131 9.535257 41 42 43 41 H 0.000000 42 H 6.627381 0.000000 43 H 7.165580 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891958577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551123563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000032 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3124 3033. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2847 1761. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001164 -0.000000090 0.000000151 2 9 -0.000000364 -0.000001925 -0.000000029 3 9 -0.000001372 0.000000260 -0.000000029 4 8 0.000000953 0.000000289 -0.000000056 5 1 0.000001094 0.000000506 0.000000022 6 7 0.000000544 0.000000899 0.000000084 7 7 0.000001126 0.000000611 0.000000303 8 7 0.000000004 0.000000888 -0.000000330 9 7 0.000000287 -0.000000059 0.000000147 10 7 -0.000000728 -0.000000873 -0.000000140 11 6 -0.000000046 0.000001200 0.000000167 12 6 -0.000000762 0.000002009 0.000000092 13 6 0.000000094 0.000001196 -0.000000091 14 6 0.000000835 0.000000967 -0.000000118 15 6 -0.000000579 -0.000000169 0.000000011 16 6 0.000000079 -0.000000768 0.000000049 17 6 -0.000000418 -0.000001191 0.000000023 18 6 -0.000001427 -0.000001254 -0.000000189 19 6 -0.000001334 -0.000000367 -0.000000143 20 6 -0.000000189 0.000000139 -0.000000281 21 6 -0.000000130 0.000000531 0.000000047 22 6 0.000000307 -0.000000016 -0.000000033 23 6 0.000000997 -0.000000494 0.000000202 24 6 0.000000490 -0.000000236 0.000000010 25 6 0.000000206 -0.000000399 0.000000063 26 6 0.000000638 -0.000000590 0.000000175 27 6 0.000000479 -0.000000908 -0.000000004 28 6 -0.000000254 -0.000000653 -0.000000087 29 6 -0.000000706 -0.000000361 -0.000000262 30 6 -0.000000510 -0.000000232 -0.000000057 31 6 -0.000000685 -0.000000555 0.000000203 32 1 0.000001005 0.000000615 0.000000090 33 1 -0.000000800 0.000001787 -0.000000164 34 1 0.000000510 -0.000000771 0.000000087 35 1 -0.000001577 -0.000001423 -0.000000127 36 1 -0.000000428 0.000000831 -0.000000118 37 1 0.000001509 -0.000000719 0.000000206 38 1 0.000001252 -0.000000690 0.000000197 39 1 0.000000768 -0.000000893 0.000000172 40 1 -0.000001315 -0.000000252 -0.000000141 41 1 -0.000000871 -0.000000099 -0.000000099 42 1 -0.000000399 0.000001596 -0.000000126 43 1 0.000000552 0.000001662 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 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 0.000000765 RMS 0.000000182 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 20 23 DE= 9.60D-11 DEPred=-2.05D-11 R=-4.67D+00 Trust test=-4.67D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00201 0.00334 0.00528 0.01012 0.01107 Eigenvalues --- 0.01413 0.01479 0.01529 0.01677 0.01789 Eigenvalues --- 0.01855 0.01890 0.01932 0.02066 0.02099 Eigenvalues --- 0.02104 0.02151 0.02155 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02220 0.02312 0.02382 Eigenvalues --- 0.02410 0.02450 0.02514 0.02531 0.02630 Eigenvalues --- 0.02849 0.03338 0.04144 0.04877 0.05281 Eigenvalues --- 0.05617 0.05832 0.06153 0.06480 0.06862 Eigenvalues --- 0.07900 0.08862 0.09222 0.10661 0.12250 Eigenvalues --- 0.12988 0.15438 0.15833 0.15939 0.15979 Eigenvalues --- 0.15999 0.16001 0.16006 0.16053 0.16163 Eigenvalues --- 0.16792 0.17606 0.18594 0.19596 0.20847 Eigenvalues --- 0.22012 0.22516 0.22794 0.23046 0.23652 Eigenvalues --- 0.23796 0.23888 0.24375 0.24527 0.24960 Eigenvalues --- 0.24996 0.25386 0.25784 0.25975 0.27495 Eigenvalues --- 0.28985 0.30013 0.30446 0.31251 0.32509 Eigenvalues --- 0.33310 0.34010 0.34348 0.34839 0.35034 Eigenvalues --- 0.35107 0.35206 0.35294 0.35376 0.35400 Eigenvalues --- 0.35427 0.35500 0.35597 0.35762 0.35959 Eigenvalues --- 0.36015 0.36201 0.36885 0.37381 0.40139 Eigenvalues --- 0.41968 0.42542 0.45228 0.45813 0.46235 Eigenvalues --- 0.46685 0.47502 0.48056 0.49078 0.49893 Eigenvalues --- 0.50663 0.51024 0.52078 0.52859 0.53947 Eigenvalues --- 0.55372 0.56590 0.57633 0.58258 0.60397 Eigenvalues --- 0.64463 0.66807 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.30823515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00723476D-03 Quartic linear search produced a step of -0.92280. Iteration 1 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56008 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49706 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 0.00000 -0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51671 0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 -0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 -0.00000 0.00000 0.00000 2.05083 R34 2.58369 0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 -0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 -0.00000 0.00000 -0.00000 2.64424 R42 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 -0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 -0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 -0.00000 0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 -0.00000 0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 0.00000 1.90856 A6 2.09498 -0.00000 -0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 -0.00000 0.00000 2.00240 A10 2.15729 -0.00000 -0.00000 0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 -0.00000 0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 -0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 -0.00000 0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 -0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87761 A20 1.90892 -0.00000 0.00000 -0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 -0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 -0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A26 2.03320 0.00000 -0.00000 -0.00000 -0.00000 2.03320 A27 2.16502 -0.00000 -0.00000 0.00000 -0.00000 2.16502 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A32 2.08046 0.00000 0.00000 -0.00000 0.00000 2.08046 A33 2.10209 0.00000 -0.00000 -0.00000 -0.00000 2.10209 A34 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A35 2.07651 -0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 0.00000 -0.00000 0.00000 -0.00000 2.07897 A37 2.02138 -0.00000 0.00000 0.00000 0.00000 2.02138 A38 2.06849 0.00000 -0.00000 0.00000 -0.00000 2.06849 A39 2.17457 -0.00000 -0.00000 -0.00000 -0.00000 2.17457 A40 2.15061 -0.00000 -0.00000 -0.00000 -0.00000 2.15061 A41 2.06638 -0.00000 -0.00000 0.00000 -0.00000 2.06638 A42 2.12536 0.00000 -0.00000 -0.00000 -0.00000 2.12536 A43 2.08370 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-0.00000 2.10816 A62 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A63 2.07418 -0.00000 -0.00000 0.00000 0.00000 2.07418 A64 2.08987 -0.00000 -0.00000 -0.00000 -0.00000 2.08987 A65 2.10082 0.00000 -0.00000 0.00000 0.00000 2.10082 A66 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A67 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 0.00000 -0.00000 -0.00000 -0.00000 2.09333 A69 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 -0.00000 -0.00000 0.00000 -0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A74 2.07695 0.00000 -0.00000 0.00000 0.00000 2.07695 A75 2.09910 -0.00000 -0.00000 0.00000 0.00000 2.09910 A76 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 A77 3.14170 0.00000 -0.00000 0.00000 -0.00000 3.14170 D1 0.00923 -0.00000 0.00000 0.00000 0.00000 0.00923 D2 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D3 -0.01017 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0.00000 0.00000 -0.00001 -0.00000 -0.03917 D40 -2.58645 0.00000 0.00000 -0.00001 -0.00000 -2.58645 D41 2.45280 -0.00000 -0.00000 -0.00000 -0.00001 2.45279 D42 -0.09448 0.00000 -0.00000 -0.00000 -0.00001 -0.09449 D43 0.07567 -0.00000 0.00000 0.00000 0.00001 0.07568 D44 2.66493 -0.00000 0.00000 0.00000 0.00000 2.66493 D45 -2.38681 -0.00000 -0.00000 0.00001 0.00001 -2.38681 D46 0.20245 -0.00000 -0.00000 0.00001 0.00000 0.20245 D47 -2.91673 0.00000 0.00000 0.00000 0.00001 -2.91672 D48 0.24200 0.00000 0.00000 0.00000 0.00000 0.24201 D49 -0.29673 -0.00000 0.00000 0.00000 0.00001 -0.29673 D50 2.86200 -0.00000 -0.00000 0.00000 0.00000 2.86200 D51 2.25250 -0.00000 0.00000 0.00000 0.00001 2.25250 D52 -0.87196 -0.00000 0.00000 0.00000 0.00000 -0.87195 D53 0.09777 0.00000 -0.00000 -0.00001 -0.00001 0.09776 D54 3.10833 0.00000 -0.00000 -0.00000 -0.00001 3.10833 D55 -2.47553 0.00000 -0.00000 -0.00001 -0.00001 -2.47554 D56 0.53504 0.00000 -0.00000 -0.00000 -0.00001 0.53503 D57 1.26485 -0.00000 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-0.00000 3.13366 D94 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 -0.00000 -0.00000 -0.00000 3.12383 D100 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 -0.00000 -0.00000 3.13364 D104 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 -0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D110 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 0.00000 0.00202 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 0.000032 0.000004 NO Predicted change in Energy=-6.908268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669543 5.269935 7.278484 2 9 0 -1.115084 8.032196 3.889939 3 9 0 3.891414 9.710692 3.949347 4 8 0 3.114481 5.648255 4.846609 5 1 0 3.310405 5.419884 3.916279 6 7 0 5.280755 7.424240 0.936316 7 7 0 4.419083 6.009479 2.463444 8 7 0 4.982853 7.078435 3.075653 9 7 0 2.048239 7.513494 8.466229 10 7 0 -0.476348 9.384206 15.405904 11 6 0 4.621284 6.267845 1.183431 12 6 0 5.485231 7.908095 2.148356 13 6 0 4.947655 7.189128 4.523470 14 6 0 3.542152 6.942831 5.040572 15 6 0 2.431916 8.038004 4.930416 16 6 0 1.069215 7.566263 4.581804 17 6 0 0.118713 8.445176 4.213964 18 6 0 0.358904 9.865677 4.401120 19 6 0 1.646222 10.254514 4.347264 20 6 0 2.669007 9.406428 4.438408 21 6 0 3.080879 7.565703 6.292467 22 6 0 2.302063 6.892513 7.351520 23 6 0 1.021364 5.485241 8.851882 24 6 0 1.322212 6.728951 9.333538 25 6 0 0.937314 7.281651 10.646637 26 6 0 0.398990 6.469721 11.652099 27 6 0 0.031715 7.005744 12.875780 28 6 0 0.204933 8.373568 13.114548 29 6 0 0.748809 9.193457 12.120343 30 6 0 1.110793 8.647278 10.898943 31 6 0 -0.171898 8.933107 14.382048 32 1 0 4.280402 5.596780 0.408748 33 1 0 5.976116 8.836714 2.397672 34 1 0 0.844814 6.509520 4.642390 35 1 0 -0.460548 10.489147 4.752841 36 1 0 3.714602 8.343872 6.705536 37 1 0 0.453293 4.697139 9.323776 38 1 0 0.273884 5.404863 11.488627 39 1 0 -0.383084 6.370462 13.650089 40 1 0 0.883701 10.252682 12.308063 41 1 0 1.533053 9.275191 10.123558 42 1 0 5.318214 8.173768 4.796102 43 1 0 5.597739 6.424152 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183288 0.000000 3 F 5.978310 5.280711 0.000000 4 O 2.853943 4.948497 4.232268 0.000000 5 H 3.744240 5.139049 4.330092 0.977779 0.000000 6 N 7.609533 7.071087 4.029453 4.810120 4.096328 7 N 5.593881 6.062448 4.023098 2.740792 1.920291 8 N 5.649114 6.225558 2.980496 2.944913 2.500905 9 N 2.566653 5.587315 5.350438 4.209232 5.165104 10 N 9.358794 11.612638 12.265261 11.762232 12.730547 11 C 6.845310 6.583619 4.476181 4.009141 3.147364 12 C 6.916472 6.827348 3.005524 4.243572 3.747882 13 C 4.692486 6.153774 2.793483 2.416451 2.485859 14 C 3.363555 4.919403 2.995632 1.377116 1.907120 15 C 3.709022 3.696463 2.427038 2.486728 2.941899 16 C 3.592437 2.338147 3.600470 2.816379 3.173768 17 C 4.677447 1.340821 3.988085 4.147003 4.407710 18 C 5.578337 2.407404 3.564653 5.057501 5.358312 19 C 5.782614 3.573885 2.344135 4.860324 5.131169 20 C 5.116203 4.063087 1.351309 3.806433 4.071430 21 C 2.869609 4.857558 3.278438 2.401716 3.209905 22 C 1.743037 4.995830 4.694992 2.912521 3.871210 23 C 1.715247 5.972626 7.080005 4.522159 5.440970 24 C 2.544133 6.105049 6.669414 4.951026 5.917200 25 C 3.990941 7.101311 7.712369 6.406900 7.375327 26 C 4.709809 8.061320 9.057224 7.373154 8.331951 27 C 6.084836 9.116693 10.094317 8.707113 9.671474 28 C 6.770322 9.324826 9.968899 9.178868 10.147726 29 C 6.299633 8.518343 8.769758 8.430425 9.386601 30 C 4.982607 7.379633 7.560396 7.045542 8.000748 31 C 8.201850 10.572870 11.223029 10.607315 11.575901 32 H 7.356405 6.867403 5.441638 4.588751 3.643482 33 H 7.422320 7.291038 2.741809 4.934827 4.592049 34 H 3.027498 2.593439 4.473207 2.436159 2.791717 35 H 6.177081 2.685074 4.493459 6.018626 6.373174 36 H 3.736258 5.599160 3.081564 3.328979 4.061161 37 H 2.447565 6.565744 8.114239 5.294485 6.158447 38 H 4.437495 8.159177 9.405712 7.228045 8.158500 39 H 6.783936 9.927624 11.114534 9.500306 10.454306 40 H 7.123340 8.932553 8.899900 9.047122 9.983329 41 H 4.914789 6.885904 6.623625 6.595587 7.520152 42 H 5.282733 6.498346 2.261611 3.352193 3.519838 43 H 4.706722 6.984695 3.837684 2.603982 2.706123 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194920 6.626943 6.153010 0.000000 10 N 15.695690 14.242938 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823767 15.426480 12 C 1.320973 2.200158 1.341865 7.203064 14.611020 13 C 3.610251 2.432009 1.452469 4.904810 12.355790 14 C 4.483236 2.877801 2.440269 3.780550 11.381949 15 C 4.944231 3.761608 3.296695 3.595037 10.954730 16 C 5.571968 4.258244 4.221734 4.006248 11.083989 17 C 6.199352 5.243102 5.179150 4.761602 11.247017 18 C 6.495391 5.925361 5.559361 4.991165 11.046933 19 C 5.731915 5.409053 4.778868 4.963938 11.294081 20 C 4.797390 4.301454 3.553947 4.493538 11.409632 21 C 5.792048 4.344426 3.768663 2.407137 9.950656 22 C 7.092967 5.399519 5.050172 1.301007 8.877004 23 C 9.195559 7.254754 7.183069 2.305865 7.771762 24 C 9.309502 7.570101 7.258343 1.376535 6.867229 25 C 10.638428 8.983639 8.586471 2.458066 5.391642 26 C 11.814007 10.040137 9.743601 3.736209 4.832338 27 C 13.049076 11.342763 10.980052 4.875277 3.509521 28 C 13.227794 11.695896 11.193091 5.073892 2.595351 29 C 12.196357 10.810380 10.208176 4.226505 3.511739 30 C 10.869147 9.437182 8.868934 2.842951 4.834747 31 C 14.587522 13.102588 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130675 8.577840 16.182891 33 H 2.148062 3.228303 2.130206 7.348912 14.530938 34 H 5.852288 4.215833 4.461132 4.132546 11.218847 35 H 7.544672 7.008535 6.639016 5.379384 10.710223 36 H 6.048343 4.892956 4.047942 2.562485 9.713020 37 H 10.054400 8.032053 8.076294 3.348298 7.734670 38 H 11.853181 9.949982 9.785364 4.090178 5.634100 39 H 13.958136 12.179168 11.879108 5.838687 3.489160 40 H 12.516021 11.288056 10.588497 4.859937 3.492936 41 H 10.093399 8.813137 8.148608 2.473001 5.652677 42 H 3.932066 3.306641 2.066922 4.959690 12.149486 43 H 4.155095 2.788893 2.084424 5.108994 12.443495 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539108 0.000000 14 C 4.061731 3.615550 1.517727 0.000000 15 C 4.686863 4.132731 2.686101 1.563382 0.000000 16 C 5.084489 5.053684 3.897170 2.591246 1.483585 17 C 5.847909 5.775353 4.999213 3.828872 2.455605 18 C 6.439394 5.931804 5.313711 4.368638 2.813880 19 C 5.895283 5.007880 4.508559 3.878463 2.422870 20 C 4.925136 3.926889 3.180549 2.682218 1.473386 21 C 5.491769 4.803311 2.599232 1.472408 1.580951 22 C 6.619238 6.183598 3.883941 2.623135 2.681559 23 C 8.507469 8.410326 6.087211 4.796356 4.887142 24 C 8.804585 8.387368 6.040889 4.837710 4.725732 25 C 10.205474 9.659025 7.320148 6.190957 5.956601 26 C 11.289886 10.874737 8.486769 7.335912 7.195369 27 C 12.582514 12.067838 9.693357 8.585897 8.363931 28 C 12.895339 12.180130 9.884479 8.852860 8.488350 29 C 11.965421 11.114241 8.908429 7.936702 7.474154 30 C 10.600774 9.810957 7.582504 6.567889 6.143281 31 C 14.292714 13.517284 11.244680 10.247856 9.844512 32 H 1.080122 3.133693 4.462257 4.879616 5.460948 33 H 3.147863 1.079564 2.879461 4.061514 4.428779 34 H 5.126844 5.450660 4.160447 2.760787 2.222187 35 H 7.509001 6.985518 6.339669 5.355442 3.795521 36 H 5.968718 4.908453 2.759576 2.182833 2.211310 37 H 9.279250 9.333664 7.032228 5.738469 5.863271 38 H 11.217917 10.984760 8.575613 7.390828 7.389226 39 H 13.433979 13.003511 10.601045 9.479392 9.313304 40 H 12.393784 11.396964 9.300589 8.416585 7.856936 41 H 9.925078 9.005138 6.882743 5.942486 5.413623 42 H 4.143627 2.666277 1.086810 2.174710 2.892609 43 H 3.900780 3.178366 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371657 1.345839 0.000000 20 C 2.442560 2.734662 2.355605 1.331783 0.000000 21 C 2.640675 3.723987 4.034380 3.615489 2.644890 22 C 3.105669 4.125777 4.617406 4.556176 3.865312 23 C 4.750422 5.575507 6.279837 6.589992 6.129370 24 C 4.831570 5.532077 5.924167 6.115349 5.739776 25 C 6.072940 6.588109 6.783674 7.001612 6.786423 26 C 7.186145 7.701093 8.006924 8.321110 8.112618 27 C 8.377388 8.781036 8.950203 9.268049 9.160122 28 C 8.614316 8.901290 8.841602 9.081880 9.078208 29 C 7.718807 7.966666 7.758241 7.896325 7.921151 30 C 6.409100 6.761214 6.653686 6.767155 6.689010 31 C 9.972632 10.183932 10.038444 10.283412 10.352330 32 H 5.621831 6.317648 7.038513 6.644193 5.774788 33 H 5.519254 6.145029 6.051913 4.955709 3.927614 34 H 1.082004 2.111288 3.399722 3.841137 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375912 4.345910 3.672900 2.713330 37 H 5.576516 6.345857 7.138293 7.554679 7.138179 38 H 7.280687 7.885956 8.374893 8.740795 8.453089 39 H 9.261366 9.674539 9.915165 10.283312 10.167960 40 H 8.182074 8.328669 7.933784 7.997235 8.113872 41 H 5.817784 6.132910 5.871422 5.859817 5.799012 42 H 4.297555 5.239022 5.254838 4.244347 2.943755 43 H 4.685356 5.886938 6.292714 5.536938 4.211906 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973672 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421229 30 C 5.125492 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727408 6.625284 5.707725 4.232133 32 H 6.319309 7.334496 9.050982 9.470194 10.900890 33 H 5.016702 6.466777 8.799930 8.614391 9.790464 34 H 2.972922 3.099943 4.335913 4.720479 6.054397 35 H 4.843416 5.226943 6.636058 6.188706 6.854114 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209836 2.943457 38 H 6.288762 4.841721 2.741826 2.737994 2.161346 39 H 8.219626 6.866915 5.077291 4.655015 3.405061 40 H 6.945131 6.153844 5.890045 4.632145 3.404443 41 H 4.471619 3.735335 4.030224 2.674308 2.145395 42 H 2.759441 4.155591 6.491567 6.216417 7.363214 43 H 3.069490 4.100683 6.082479 6.126092 7.404681 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926455 13.246261 13.629283 12.750282 11.375243 33 H 11.061258 12.185201 12.180825 11.044562 9.796881 34 H 7.023985 8.288310 8.698367 7.945597 6.617040 35 H 8.030838 8.852037 8.650819 7.577693 6.605767 36 H 6.242933 7.309320 7.307126 6.232003 4.945356 37 H 2.926787 4.257243 5.286565 5.303300 4.303145 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608556 9.725870 9.766376 8.692740 7.427737 43 H 8.476810 9.696875 9.971544 9.082827 7.770729 31 32 33 34 35 31 C 0.000000 32 H 15.040185 0.000000 33 H 13.469693 4.162744 0.000000 34 H 10.088033 5.528118 6.065052 0.000000 35 H 9.758391 8.079790 7.050390 4.189701 0.000000 36 H 8.624437 6.893198 4.890300 3.982098 5.084004 37 H 6.627247 9.743400 9.777964 5.035215 7.434776 38 H 4.584661 11.783579 11.266700 6.958246 8.471136 39 H 2.673483 14.059865 13.158219 9.092069 9.804621 40 H 2.675254 13.221524 11.231808 8.530845 7.677519 41 H 4.599849 10.745053 8.923138 6.177849 5.856000 42 H 11.072862 5.192956 2.573869 4.775422 6.225507 43 H 11.332218 4.806720 3.537327 4.764077 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584396 2.284653 0.000000 39 H 8.301337 4.713441 2.456809 0.000000 40 H 6.560935 6.321018 4.954261 4.298536 0.000000 41 H 4.160455 4.771173 4.292826 4.954337 2.479759 42 H 2.499289 7.500282 8.826210 10.684091 8.967516 43 H 3.207750 6.965523 8.488071 10.552094 9.535255 41 42 43 41 H 0.000000 42 H 6.627395 0.000000 43 H 7.165588 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237885 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9882643811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9541809023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000028 0.000022 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000060 0.000042 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2456 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001346 -0.000000071 0.000000177 2 9 -0.000000270 -0.000001874 0.000000016 3 9 -0.000001438 0.000000332 -0.000000073 4 8 0.000001058 0.000000166 0.000000388 5 1 0.000001020 0.000000551 -0.000000179 6 7 0.000000262 0.000000931 0.000000313 7 7 0.000000574 0.000000876 0.000000293 8 7 -0.000000073 0.000000925 -0.000000382 9 7 0.000000080 0.000000063 -0.000000079 10 7 -0.000000745 -0.000000883 -0.000000200 11 6 0.000000369 0.000001204 -0.000000108 12 6 -0.000000190 0.000001752 -0.000000070 13 6 0.000000178 0.000001180 0.000000111 14 6 0.000000684 0.000000797 -0.000000210 15 6 -0.000000431 -0.000000066 0.000000099 16 6 0.000000026 -0.000000846 -0.000000049 17 6 -0.000000580 -0.000001104 0.000000058 18 6 -0.000001307 -0.000001124 -0.000000211 19 6 -0.000001418 -0.000000665 0.000000016 20 6 -0.000000270 0.000000409 -0.000000436 21 6 -0.000000095 0.000000524 0.000000024 22 6 0.000000220 -0.000000009 0.000000026 23 6 0.000001045 -0.000000637 0.000000302 24 6 0.000000499 -0.000000221 -0.000000098 25 6 0.000000217 -0.000000408 0.000000068 26 6 0.000000508 -0.000000613 0.000000303 27 6 0.000000417 -0.000000935 -0.000000093 28 6 -0.000000283 -0.000000633 -0.000000036 29 6 -0.000000657 -0.000000413 -0.000000237 30 6 -0.000000397 -0.000000119 -0.000000025 31 6 -0.000000665 -0.000000548 0.000000198 32 1 0.000000917 0.000000641 0.000000111 33 1 -0.000000745 0.000001661 -0.000000192 34 1 0.000000507 -0.000000830 0.000000126 35 1 -0.000001576 -0.000001439 -0.000000115 36 1 -0.000000375 0.000000759 -0.000000127 37 1 0.000001538 -0.000000729 0.000000207 38 1 0.000001199 -0.000000685 0.000000162 39 1 0.000000704 -0.000000872 0.000000126 40 1 -0.000001260 -0.000000250 -0.000000128 41 1 -0.000000797 -0.000000121 -0.000000060 42 1 -0.000000436 0.000001611 -0.000000129 43 1 0.000000637 0.000001713 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000112 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 20 24 DE= -7.78D-11 DEPred=-6.91D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00206 0.00241 0.00584 0.00975 0.01115 Eigenvalues --- 0.01397 0.01474 0.01558 0.01633 0.01789 Eigenvalues --- 0.01859 0.01883 0.02007 0.02066 0.02097 Eigenvalues --- 0.02103 0.02151 0.02157 0.02185 0.02191 Eigenvalues --- 0.02212 0.02217 0.02221 0.02325 0.02385 Eigenvalues --- 0.02395 0.02426 0.02513 0.02534 0.02605 Eigenvalues --- 0.02851 0.03339 0.04170 0.04956 0.05290 Eigenvalues --- 0.05576 0.05790 0.06131 0.06436 0.06972 Eigenvalues --- 0.07877 0.08737 0.09212 0.10588 0.12110 Eigenvalues --- 0.13004 0.15085 0.15834 0.15905 0.15951 Eigenvalues --- 0.15999 0.16001 0.16006 0.16015 0.16150 Eigenvalues --- 0.16665 0.17404 0.18489 0.19580 0.20987 Eigenvalues --- 0.22008 0.22413 0.22685 0.22948 0.23729 Eigenvalues --- 0.23795 0.23920 0.24317 0.24508 0.24749 Eigenvalues --- 0.24983 0.25058 0.25938 0.25950 0.27684 Eigenvalues --- 0.29038 0.29794 0.30487 0.31261 0.32694 Eigenvalues --- 0.33274 0.33674 0.34345 0.34696 0.34978 Eigenvalues --- 0.35081 0.35214 0.35299 0.35380 0.35404 Eigenvalues --- 0.35430 0.35519 0.35578 0.35755 0.35774 Eigenvalues --- 0.35980 0.36173 0.36770 0.37285 0.40133 Eigenvalues --- 0.41959 0.42540 0.44955 0.45811 0.46324 Eigenvalues --- 0.46478 0.47230 0.48049 0.49265 0.49741 Eigenvalues --- 0.50834 0.51074 0.51597 0.52792 0.53717 Eigenvalues --- 0.54783 0.56601 0.56974 0.58170 0.60324 Eigenvalues --- 0.64411 0.66681 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.81281886D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57801 0.42199 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 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56008 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49706 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 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D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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=-3.837127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669562 5.269926 7.278491 2 9 0 -1.115087 8.032190 3.889968 3 9 0 3.891412 9.710675 3.949327 4 8 0 3.114494 5.648250 4.846609 5 1 0 3.310406 5.419887 3.916275 6 7 0 5.280750 7.424248 0.936312 7 7 0 4.419064 6.009494 2.463439 8 7 0 4.982848 7.078442 3.075649 9 7 0 2.048245 7.513491 8.466229 10 7 0 -0.476368 9.384218 15.405891 11 6 0 4.621262 6.267862 1.183426 12 6 0 5.485232 7.908100 2.148353 13 6 0 4.947659 7.189132 4.523466 14 6 0 3.542161 6.942827 5.040573 15 6 0 2.431921 8.037996 4.930419 16 6 0 1.069218 7.566255 4.581817 17 6 0 0.118714 8.445168 4.213984 18 6 0 0.358907 9.865669 4.401136 19 6 0 1.646226 10.254504 4.347269 20 6 0 2.669011 9.406417 4.438405 21 6 0 3.080889 7.565698 6.292469 22 6 0 2.302075 6.892507 7.351523 23 6 0 1.021378 5.485234 8.851886 24 6 0 1.322219 6.728948 9.333538 25 6 0 0.937314 7.281650 10.646635 26 6 0 0.398973 6.469725 11.652092 27 6 0 0.031693 7.005751 12.875770 28 6 0 0.204923 8.373574 13.114540 29 6 0 0.748816 9.193458 12.120340 30 6 0 1.110805 8.647276 10.898943 31 6 0 -0.171913 8.933116 14.382037 32 1 0 4.280372 5.596802 0.408741 33 1 0 5.976127 8.836713 2.397669 34 1 0 0.844817 6.509512 4.642405 35 1 0 -0.460541 10.489141 4.752864 36 1 0 3.714611 8.343868 6.705537 37 1 0 0.453310 4.697131 9.323781 38 1 0 0.273856 5.404869 11.488618 39 1 0 -0.383120 6.370474 13.650075 40 1 0 0.883718 10.252681 12.308062 41 1 0 1.533079 9.275185 10.123562 42 1 0 5.318212 8.173774 4.796096 43 1 0 5.597750 6.424160 4.956776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183286 0.000000 3 F 5.978311 5.280707 0.000000 4 O 2.853946 4.948503 4.232259 0.000000 5 H 3.744242 5.139047 4.330073 0.977780 0.000000 6 N 7.609534 7.071096 4.029426 4.810121 4.096328 7 N 5.593876 6.062434 4.023061 2.740785 1.920284 8 N 5.649113 6.225557 2.980470 2.944910 2.500904 9 N 2.566653 5.587296 5.350447 4.209235 5.165105 10 N 9.358795 11.612597 12.265273 11.762235 12.730548 11 C 6.845307 6.583610 4.476143 4.009137 3.147359 12 C 6.916474 6.827359 3.005503 4.243573 3.747882 13 C 4.692487 6.153775 2.793470 2.416450 2.485861 14 C 3.363555 4.919406 2.995626 1.377117 1.907119 15 C 3.709022 3.696463 2.427037 2.486728 2.941891 16 C 3.592436 2.338148 3.600467 2.816383 3.173763 17 C 4.677446 1.340821 3.988082 4.147007 4.407704 18 C 5.578337 2.407405 3.564652 5.057503 5.358304 19 C 5.782614 3.573885 2.344135 4.860322 5.131158 20 C 5.116204 4.063087 1.351309 3.806430 4.071417 21 C 2.869608 4.857555 3.278443 2.401718 3.209904 22 C 1.743036 4.995821 4.694998 2.912524 3.871211 23 C 1.715247 5.972612 7.080009 4.522162 5.440972 24 C 2.544133 6.105027 6.669422 4.951029 5.917201 25 C 3.990941 7.101281 7.712379 6.406903 7.375328 26 C 4.709809 8.061280 9.057233 7.373159 8.331955 27 C 6.084837 9.116650 10.094327 8.707118 9.671478 28 C 6.770323 9.324789 9.968910 9.178871 10.147727 29 C 6.299633 8.518315 8.769770 8.430426 9.386600 30 C 4.982608 7.379611 7.560407 7.045543 8.000746 31 C 8.201851 10.572831 11.223041 10.607318 11.575902 32 H 7.356401 6.867388 5.441598 4.588746 3.643477 33 H 7.422324 7.291058 2.741804 4.934830 4.592052 34 H 3.027495 2.593440 4.473203 2.436166 2.791716 35 H 6.177082 2.685075 4.493459 6.018629 6.373167 36 H 3.736258 5.599156 3.081576 3.328980 4.061161 37 H 2.447565 6.565730 8.114242 5.294487 6.158449 38 H 4.437496 8.159133 9.405721 7.228052 8.158506 39 H 6.783936 9.927575 11.114544 9.500311 10.454310 40 H 7.123341 8.932530 8.899912 9.047122 9.983326 41 H 4.914789 6.885892 6.623637 6.595587 7.520148 42 H 5.282733 6.498341 2.261601 3.352193 3.519839 43 H 4.706727 6.984699 3.837672 2.603984 2.706132 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194919 6.626936 6.153009 0.000000 10 N 15.695688 14.242931 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426471 12 C 1.320973 2.200158 1.341864 7.203065 14.611020 13 C 3.610250 2.432009 1.452469 4.904813 12.355794 14 C 4.483237 2.877792 2.440266 3.780551 11.381950 15 C 4.944229 3.761588 3.296687 3.595033 10.954724 16 C 5.571972 4.258227 4.221730 4.006237 11.083971 17 C 6.199357 5.243083 5.179145 4.761586 11.246987 18 C 6.495389 5.925338 5.559351 4.991151 11.046905 19 C 5.731906 5.409026 4.778853 4.963931 11.294066 20 C 4.797378 4.301426 3.553930 4.493538 11.409629 21 C 5.792048 4.344417 3.768660 2.407137 9.950656 22 C 7.092968 5.399511 5.050170 1.301007 8.877004 23 C 9.195561 7.254748 7.183068 2.305865 7.771763 24 C 9.309502 7.570094 7.258343 1.376535 6.867229 25 C 10.638427 8.983633 8.586470 2.458066 5.391642 26 C 11.814009 10.040134 9.743605 3.736211 4.832338 27 C 13.049077 11.342760 10.980055 4.875278 3.509521 28 C 13.227792 11.695889 11.193091 5.073892 2.595351 29 C 12.196352 10.810369 10.208171 4.226504 3.511739 30 C 10.869143 9.437171 8.868929 2.842949 4.834747 31 C 14.587520 13.102581 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228303 2.130206 7.348918 14.530942 34 H 5.852296 4.215822 4.461133 4.132535 11.218828 35 H 7.544671 7.008512 6.639006 5.379367 10.710187 36 H 6.048342 4.892949 4.047940 2.562487 9.713022 37 H 10.054401 8.032048 8.076293 3.348298 7.734672 38 H 11.853186 9.949983 9.785371 4.090180 5.634100 39 H 13.958139 12.179167 11.879113 5.838689 3.489160 40 H 12.516015 11.288043 10.588490 4.859935 3.492937 41 H 10.093393 8.813123 8.148600 2.472997 5.652677 42 H 3.932064 3.306639 2.066921 4.959691 12.149489 43 H 4.155093 2.788903 2.084425 5.109001 12.443507 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061726 3.615552 1.517726 0.000000 15 C 4.686848 4.132732 2.686097 1.563381 0.000000 16 C 5.084477 5.053690 3.897170 2.591248 1.483585 17 C 5.847896 5.775360 4.999212 3.828873 2.455605 18 C 6.439375 5.931806 5.313705 4.368637 2.813880 19 C 5.895258 5.007875 4.508549 3.878459 2.422868 20 C 4.925110 3.926881 3.180539 2.682215 1.473386 21 C 5.491762 4.803312 2.599232 1.472408 1.580951 22 C 6.619232 6.183599 3.883943 2.623135 2.681557 23 C 8.507464 8.410329 6.087214 4.796356 4.887139 24 C 8.804580 8.387370 6.040893 4.837710 4.725728 25 C 10.205467 9.659026 7.320152 6.190958 5.956596 26 C 11.289883 10.874742 8.486778 7.335915 7.195362 27 C 12.582509 12.067842 9.693366 8.585899 8.363924 28 C 12.895331 12.180131 9.884483 8.852861 8.488343 29 C 11.965410 11.114239 8.908429 7.936701 7.474149 30 C 10.600764 9.810954 7.582503 6.567887 6.143277 31 C 14.292706 13.517285 11.244684 10.247856 9.844505 32 H 1.080122 3.133693 4.462258 4.879610 5.460931 33 H 3.147863 1.079564 2.879459 4.061519 4.428788 34 H 5.126838 5.450669 4.160450 2.760790 2.222188 35 H 7.508982 6.985518 6.339662 5.355440 3.795520 36 H 5.968712 4.908454 2.759575 2.182833 2.211310 37 H 9.279246 9.333666 7.032230 5.738469 5.863268 38 H 11.217917 10.984769 8.575626 7.390833 7.389220 39 H 13.433976 13.003517 10.601056 9.479396 9.313296 40 H 12.393771 11.396959 9.300585 8.416582 7.856932 41 H 9.925065 9.005132 6.882736 5.942482 5.413621 42 H 4.143625 2.666275 1.086811 2.174709 2.892603 43 H 3.900785 3.178361 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640673 3.723983 4.034377 3.615487 2.644891 22 C 3.105664 4.125770 4.617400 4.556173 3.865313 23 C 4.750413 5.575495 6.279829 6.589988 6.129371 24 C 4.831558 5.532059 5.924153 6.115342 5.739775 25 C 6.072925 6.588086 6.783654 7.001602 6.786422 26 C 7.186126 7.701063 8.006897 8.321096 8.112614 27 C 8.377368 8.781005 8.950175 9.268034 9.160119 28 C 8.614298 8.901262 8.841576 9.081866 9.078205 29 C 7.718794 7.966645 7.758222 7.896315 7.921150 30 C 6.409089 6.761196 6.653671 6.767148 6.689010 31 C 9.972614 10.183903 10.038417 10.283398 10.352327 32 H 5.621816 6.317630 7.038489 6.644164 5.774759 33 H 5.519268 6.145046 6.051924 4.955715 3.927618 34 H 1.082004 2.111288 3.399723 3.841137 3.429484 35 H 3.303435 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345905 3.672897 2.713333 37 H 5.576508 6.345847 7.138287 7.554675 7.138180 38 H 7.280665 7.885923 8.374865 8.740779 8.453085 39 H 9.261344 9.674503 9.915133 10.283294 10.167955 40 H 8.182063 8.328651 7.933768 7.997227 8.113873 41 H 5.817779 6.132901 5.871415 5.859815 5.799015 42 H 4.297551 5.239016 5.254827 4.244333 2.943742 43 H 4.685359 5.886939 6.292710 5.536929 4.211898 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888512 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973673 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271899 2.796292 29 C 6.484770 5.518025 4.950556 3.764155 2.421229 30 C 5.125490 4.133101 3.767884 2.484989 1.399533 31 C 8.825625 7.727408 6.625285 5.707725 4.232134 32 H 6.319301 7.334489 9.050977 9.470186 10.900881 33 H 5.016707 6.466782 8.799935 8.614396 9.790469 34 H 2.972921 3.099937 4.335902 4.720466 6.054381 35 H 4.843411 5.226935 6.636049 6.188689 6.854089 36 H 1.085254 2.125795 4.475724 3.903576 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288766 4.841724 2.741824 2.737995 2.161347 39 H 8.219628 6.866917 5.077291 4.655016 3.405061 40 H 6.945127 6.153843 5.890047 4.632145 3.404444 41 H 4.471614 3.735332 4.030226 2.674308 2.145395 42 H 2.759439 4.155591 6.491568 6.216419 7.363216 43 H 3.069492 4.100688 6.082487 6.126102 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722770 32 H 11.926449 13.246253 13.629272 12.750269 11.375231 33 H 11.061267 12.185209 12.180830 11.044563 9.796882 34 H 7.023964 8.288288 8.698348 7.945583 6.617028 35 H 8.030804 8.852000 8.650786 7.577668 6.605747 36 H 6.242938 7.309325 7.307128 6.232001 4.945353 37 H 2.926786 4.257243 5.286567 5.303304 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608564 9.725878 9.766379 8.692737 7.427733 43 H 8.476829 9.696892 9.971556 9.082832 7.770732 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469698 4.162744 0.000000 34 H 10.088014 5.528108 6.065068 0.000000 35 H 9.758356 8.079766 7.050400 4.189703 0.000000 36 H 8.624439 6.893191 4.890304 3.982097 5.083996 37 H 6.627249 9.743395 9.777969 5.035204 7.434769 38 H 4.584661 11.783576 11.266712 6.958222 8.471101 39 H 2.673483 14.059859 13.158229 9.092045 9.804580 40 H 2.675254 13.221509 11.231807 8.530834 7.677497 41 H 4.599850 10.745039 8.923136 6.177842 5.855990 42 H 11.072865 5.192954 2.573867 4.775422 6.225494 43 H 11.332230 4.806727 3.537317 4.764083 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584404 2.284648 0.000000 39 H 8.301343 4.713440 2.456809 0.000000 40 H 6.560931 6.321022 4.954261 4.298536 0.000000 41 H 4.160449 4.771177 4.292827 4.954337 2.479759 42 H 2.499286 7.500283 8.826223 10.684101 8.967509 43 H 3.207750 6.965532 8.488095 10.552116 9.535255 41 42 43 41 H 0.000000 42 H 6.627385 0.000000 43 H 7.165583 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9897080778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9556245625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000025 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1870 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3291 3181. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001203 -0.000000106 0.000000088 2 9 -0.000000173 -0.000001839 0.000000029 3 9 -0.000001067 0.000001100 -0.000000138 4 8 0.000000897 0.000000281 0.000000676 5 1 0.000001076 0.000000416 -0.000000104 6 7 -0.000000766 0.000001408 0.000000062 7 7 0.000000639 0.000001112 -0.000000124 8 7 0.000000218 0.000001299 0.000000151 9 7 0.000000102 0.000000039 0.000000019 10 7 -0.000000793 -0.000000791 0.000000044 11 6 0.000001355 0.000000616 -0.000000321 12 6 0.000000156 0.000001122 -0.000000248 13 6 0.000000248 0.000001300 0.000000062 14 6 0.000000133 0.000000445 0.000000084 15 6 -0.000000384 -0.000000102 0.000000074 16 6 0.000000111 -0.000000760 0.000000007 17 6 -0.000000543 -0.000001107 -0.000000122 18 6 -0.000001174 -0.000001013 -0.000000110 19 6 -0.000001504 -0.000000802 -0.000000108 20 6 -0.000001348 0.000000321 -0.000000109 21 6 0.000000030 0.000000535 -0.000000144 22 6 0.000000322 0.000000085 -0.000000030 23 6 0.000001030 -0.000000544 0.000000292 24 6 0.000000492 -0.000000303 0.000000065 25 6 0.000000209 -0.000000499 0.000000039 26 6 0.000000644 -0.000000619 0.000000218 27 6 0.000000489 -0.000000702 0.000000058 28 6 -0.000000337 -0.000000457 0.000000195 29 6 -0.000000822 -0.000000484 -0.000000085 30 6 -0.000000533 -0.000000092 0.000000024 31 6 -0.000000436 -0.000000894 -0.000000531 32 1 0.000000918 0.000000688 0.000000156 33 1 -0.000000732 0.000001601 -0.000000188 34 1 0.000000513 -0.000000783 0.000000113 35 1 -0.000001494 -0.000001541 -0.000000186 36 1 -0.000000384 0.000000722 -0.000000044 37 1 0.000001557 -0.000000690 0.000000211 38 1 0.000001270 -0.000000648 0.000000197 39 1 0.000000833 -0.000000880 0.000000101 40 1 -0.000001329 -0.000000347 -0.000000197 41 1 -0.000000898 -0.000000121 -0.000000083 42 1 -0.000000248 0.000001361 -0.000000089 43 1 0.000000521 0.000001677 -0.000000004 ------------------------------------------------------------------- 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 0.000000841 RMS 0.000000166 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 20 25 DE= -6.50D-11 DEPred=-3.84D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00307 0.00427 0.00992 0.01112 Eigenvalues --- 0.01403 0.01521 0.01544 0.01637 0.01791 Eigenvalues --- 0.01859 0.01890 0.01979 0.02061 0.02094 Eigenvalues --- 0.02103 0.02151 0.02157 0.02185 0.02191 Eigenvalues --- 0.02212 0.02220 0.02227 0.02332 0.02390 Eigenvalues --- 0.02414 0.02487 0.02514 0.02539 0.02617 Eigenvalues --- 0.02840 0.03431 0.04196 0.05126 0.05329 Eigenvalues --- 0.05648 0.05832 0.06340 0.06484 0.06913 Eigenvalues --- 0.07940 0.08938 0.09238 0.10701 0.12155 Eigenvalues --- 0.13001 0.15235 0.15822 0.15895 0.15983 Eigenvalues --- 0.15998 0.16002 0.16007 0.16021 0.16156 Eigenvalues --- 0.16724 0.17495 0.18421 0.19947 0.20912 Eigenvalues --- 0.22000 0.22509 0.22788 0.23016 0.23721 Eigenvalues --- 0.23836 0.23991 0.24309 0.24553 0.24866 Eigenvalues --- 0.24973 0.25068 0.25946 0.25963 0.27882 Eigenvalues --- 0.28944 0.29779 0.30596 0.31158 0.32681 Eigenvalues --- 0.33187 0.33338 0.34344 0.34980 0.34988 Eigenvalues --- 0.35099 0.35240 0.35301 0.35379 0.35406 Eigenvalues --- 0.35433 0.35532 0.35636 0.35745 0.35771 Eigenvalues --- 0.35976 0.36187 0.36813 0.38988 0.40389 Eigenvalues --- 0.41979 0.42539 0.44783 0.45830 0.46331 Eigenvalues --- 0.46594 0.47264 0.48044 0.49119 0.49825 Eigenvalues --- 0.50655 0.51282 0.51843 0.52858 0.53968 Eigenvalues --- 0.54645 0.56612 0.57632 0.58183 0.60533 Eigenvalues --- 0.64438 0.67206 1.28393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.91627228D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42480 0.57520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.044916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669555 5.269926 7.278492 2 9 0 -1.115084 8.032200 3.889947 3 9 0 3.891418 9.710681 3.949343 4 8 0 3.114483 5.648250 4.846609 5 1 0 3.310392 5.419888 3.916274 6 7 0 5.280764 7.424245 0.936317 7 7 0 4.419058 6.009496 2.463437 8 7 0 4.982848 7.078437 3.075651 9 7 0 2.048236 7.513493 8.466227 10 7 0 -0.476356 9.384215 15.405898 11 6 0 4.621266 6.267863 1.183425 12 6 0 5.485247 7.908092 2.148360 13 6 0 4.947655 7.189124 4.523469 14 6 0 3.542154 6.942826 5.040572 15 6 0 2.431918 8.037999 4.930416 16 6 0 1.069215 7.566261 4.581807 17 6 0 0.118715 8.445176 4.213969 18 6 0 0.358910 9.865676 4.401126 19 6 0 1.646229 10.254511 4.347267 20 6 0 2.669012 9.406421 4.438408 21 6 0 3.080882 7.565698 6.292468 22 6 0 2.302065 6.892508 7.351521 23 6 0 1.021374 5.485234 8.851888 24 6 0 1.322213 6.728949 9.333538 25 6 0 0.937312 7.281650 10.646636 26 6 0 0.398995 6.469721 11.652102 27 6 0 0.031719 7.005745 12.875782 28 6 0 0.204928 8.373572 13.114544 29 6 0 0.748796 9.193461 12.120335 30 6 0 1.110782 8.647280 10.898937 31 6 0 -0.171904 8.933113 14.382043 32 1 0 4.280373 5.596809 0.408738 33 1 0 5.976149 8.836700 2.397680 34 1 0 0.844812 6.509518 4.642393 35 1 0 -0.460540 10.489148 4.752850 36 1 0 3.714604 8.343867 6.705537 37 1 0 0.453308 4.697130 9.323785 38 1 0 0.273897 5.404861 11.488634 39 1 0 -0.383074 6.370464 13.650094 40 1 0 0.883680 10.252688 12.308050 41 1 0 1.533037 9.275193 10.123549 42 1 0 5.318214 8.173763 4.796103 43 1 0 5.597741 6.424147 4.956779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183301 0.000000 3 F 5.978312 5.280709 0.000000 4 O 2.853944 4.948500 4.232264 0.000000 5 H 3.744241 5.139038 4.330080 0.977780 0.000000 6 N 7.609540 7.071097 4.029442 4.810127 4.096335 7 N 5.593879 6.062424 4.023070 2.740789 1.920290 8 N 5.649114 6.225554 2.980481 2.944913 2.500909 9 N 2.566653 5.587306 5.350439 4.209233 5.165103 10 N 9.358794 11.612624 12.265263 11.762233 12.730546 11 C 6.845313 6.583606 4.476156 4.009144 3.147367 12 C 6.916478 6.827364 3.005522 4.243578 3.747889 13 C 4.692485 6.153774 2.793476 2.416450 2.485863 14 C 3.363555 4.919404 2.995628 1.377117 1.907119 15 C 3.709027 3.696462 2.427038 2.486728 2.941888 16 C 3.592446 2.338147 3.600469 2.816381 3.173755 17 C 4.677458 1.340821 3.988084 4.147005 4.407697 18 C 5.578346 2.407404 3.564652 5.057501 5.358299 19 C 5.782621 3.573885 2.344135 4.860324 5.131157 20 C 5.116208 4.063087 1.351309 3.806432 4.071418 21 C 2.869609 4.857557 3.278439 2.401717 3.209903 22 C 1.743036 4.995828 4.694993 2.912522 3.871209 23 C 1.715247 5.972633 7.080007 4.522161 5.440970 24 C 2.544133 6.105045 6.669416 4.951028 5.917199 25 C 3.990941 7.101303 7.712371 6.406901 7.375326 26 C 4.709809 8.061317 9.057226 7.373156 8.331952 27 C 6.084837 9.116688 10.094319 8.707115 9.671475 28 C 6.770322 9.324814 9.968901 9.178869 10.147725 29 C 6.299633 8.518325 8.769760 8.430426 9.386599 30 C 4.982607 7.379617 7.560398 7.045542 8.000745 31 C 8.201850 10.572857 11.223031 10.607316 11.575900 32 H 7.356408 6.867380 5.441610 4.588753 3.643484 33 H 7.422328 7.291068 2.741825 4.934835 4.592058 34 H 3.027507 2.593440 4.473206 2.436163 2.791707 35 H 6.177091 2.685074 4.493458 6.018627 6.373161 36 H 3.736257 5.599158 3.081566 3.328980 4.061161 37 H 2.447565 6.565755 8.114242 5.294486 6.158448 38 H 4.437496 8.159180 9.405714 7.228047 8.158502 39 H 6.783936 9.927622 11.114536 9.500308 10.454307 40 H 7.123340 8.932530 8.899901 9.047122 9.983326 41 H 4.914789 6.885882 6.623627 6.595587 7.520148 42 H 5.282730 6.498345 2.261607 3.352193 3.519841 43 H 4.706721 6.984696 3.837678 2.603982 2.706132 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626937 6.153010 0.000000 10 N 15.695690 14.242931 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426475 12 C 1.320973 2.200158 1.341864 7.203068 14.611022 13 C 3.610250 2.432010 1.452469 4.904813 12.355791 14 C 4.483240 2.877793 2.440267 3.780550 11.381949 15 C 4.944234 3.761587 3.296689 3.595035 10.954728 16 C 5.571975 4.258221 4.221729 4.006243 11.083984 17 C 6.199359 5.243076 5.179144 4.761594 11.247007 18 C 6.495393 5.925332 5.559352 4.991156 11.046922 19 C 5.731913 5.409024 4.778858 4.963931 11.294073 20 C 4.797386 4.301427 3.553935 4.493536 11.409630 21 C 5.792051 4.344417 3.768662 2.407137 9.950655 22 C 7.092971 5.399513 5.050171 1.301007 8.877004 23 C 9.195566 7.254751 7.183069 2.305865 7.771762 24 C 9.309506 7.570096 7.258343 1.376535 6.867229 25 C 10.638431 8.983634 8.586470 2.458066 5.391642 26 C 11.814011 10.040134 9.743601 3.736209 4.832338 27 C 13.049079 11.342760 10.980052 4.875277 3.509521 28 C 13.227795 11.695890 11.193090 5.073892 2.595351 29 C 12.196357 10.810372 10.208174 4.226505 3.511739 30 C 10.869147 9.437174 8.868932 2.842951 4.834747 31 C 14.587523 13.102581 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182884 33 H 2.148062 3.228303 2.130206 7.348921 14.530943 34 H 5.852298 4.215816 4.461131 4.132541 11.218841 35 H 7.544675 7.008506 6.639007 5.379373 10.710208 36 H 6.048343 4.892949 4.047941 2.562486 9.713020 37 H 10.054407 8.032052 8.076294 3.348298 7.734671 38 H 11.853186 9.949981 9.785365 4.090178 5.634101 39 H 13.958139 12.179166 11.879107 5.838687 3.489160 40 H 12.516020 11.288046 10.588495 4.859937 3.492936 41 H 10.093399 8.813127 8.148607 2.473001 5.652677 42 H 3.932064 3.306640 2.066921 4.959690 12.149485 43 H 4.155091 2.788904 2.084425 5.109000 12.443502 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615555 1.517726 0.000000 15 C 4.686851 4.132739 2.686099 1.563381 0.000000 16 C 5.084476 5.053696 3.897170 2.591247 1.483585 17 C 5.847893 5.775367 4.999212 3.828872 2.455605 18 C 6.439374 5.931814 5.313707 4.368637 2.813879 19 C 5.895261 5.007887 4.508554 3.878461 2.422869 20 C 4.925115 3.926893 3.180544 2.682216 1.473386 21 C 5.491765 4.803316 2.599233 1.472408 1.580952 22 C 6.619236 6.183603 3.883942 2.623135 2.681559 23 C 8.507471 8.410332 6.087211 4.796356 4.887145 24 C 8.804584 8.387373 6.040891 4.837710 4.725732 25 C 10.205471 9.659029 7.320150 6.190958 5.956600 26 C 11.289886 10.874741 8.486770 7.335912 7.195369 27 C 12.582513 12.067841 9.693358 8.585897 8.363931 28 C 12.895335 12.180133 9.884480 8.852860 8.488348 29 C 11.965414 11.114244 8.908432 7.936702 7.474150 30 C 10.600769 9.810960 7.582506 6.567889 6.143278 31 C 14.292710 13.517286 11.244682 10.247855 9.844509 32 H 1.080122 3.133693 4.462258 4.879613 5.460931 33 H 3.147863 1.079564 2.879459 4.061523 4.428798 34 H 5.126838 5.450674 4.160448 2.760789 2.222187 35 H 7.508981 6.985527 6.339665 5.355440 3.795520 36 H 5.968714 4.908456 2.759577 2.182833 2.211310 37 H 9.279253 9.333670 7.032227 5.738469 5.863275 38 H 11.217920 10.984765 8.575613 7.390828 7.389228 39 H 13.433979 13.003514 10.601046 9.479392 9.313304 40 H 12.393775 11.396967 9.300592 8.416585 7.856931 41 H 9.925069 9.005141 6.882746 5.942485 5.413618 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900785 3.178359 1.093416 2.121671 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345839 0.000000 20 C 2.442561 2.734662 2.355605 1.331783 0.000000 21 C 2.640675 3.723986 4.034378 3.615487 2.644889 22 C 3.105669 4.125776 4.617403 4.556174 3.865312 23 C 4.750427 5.575512 6.279842 6.589996 6.129374 24 C 4.831569 5.532073 5.924163 6.115347 5.739776 25 C 6.072936 6.588103 6.783667 7.001607 6.786423 26 C 7.186145 7.701091 8.006921 8.321108 8.112618 27 C 8.377387 8.781033 8.950199 9.268046 9.160122 28 C 8.614311 8.901280 8.841592 9.081873 9.078206 29 C 7.718799 7.966652 7.758226 7.896315 7.921147 30 C 6.409092 6.761201 6.653672 6.767146 6.689006 31 C 9.972627 10.183922 10.038433 10.283405 10.352328 32 H 5.621813 6.317625 7.038485 6.644164 5.774762 33 H 5.519277 6.145057 6.051939 4.955733 3.927634 34 H 1.082004 2.111288 3.399722 3.841138 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375910 4.345906 3.672896 2.713329 37 H 5.576523 6.345866 7.138302 7.554685 7.138184 38 H 7.280690 7.885959 8.374895 8.740796 8.453091 39 H 9.261367 9.674538 9.915164 10.283311 10.167961 40 H 8.182063 8.328650 7.933764 7.997221 8.113867 41 H 5.817773 6.132892 5.871403 5.859804 5.799007 42 H 4.297554 5.239020 5.254833 4.244342 2.943750 43 H 4.685357 5.886938 6.292712 5.536934 4.211903 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032783 2.509038 1.399992 27 C 7.276741 5.973672 4.413966 3.780143 2.421841 28 C 7.447448 6.309039 5.213379 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133103 3.767883 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232133 32 H 6.319303 7.334493 9.050984 9.470191 10.900886 33 H 5.016712 6.466786 8.799939 8.614399 9.790472 34 H 2.972923 3.099942 4.335917 4.720477 6.054393 35 H 4.843413 5.226939 6.636063 6.188701 6.854104 36 H 1.085254 2.125795 4.475723 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288761 4.841721 2.741826 2.737994 2.161346 39 H 8.219625 6.866915 5.077292 4.655016 3.405061 40 H 6.945130 6.153844 5.890045 4.632145 3.404444 41 H 4.471619 3.735335 4.030224 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216417 7.363213 43 H 3.069493 4.100687 6.082480 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926455 13.246259 13.629277 12.750273 11.375235 33 H 11.061264 12.185207 12.180831 11.044569 9.796889 34 H 7.023984 8.288308 8.698361 7.945589 6.617031 35 H 8.030833 8.852031 8.650806 7.577673 6.605749 36 H 6.242932 7.309319 7.307126 6.232004 4.945357 37 H 2.926788 4.257244 5.286566 5.303301 4.303146 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608554 9.725868 9.766375 8.692741 7.427738 43 H 8.476815 9.696880 9.971551 9.082836 7.770738 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469700 4.162744 0.000000 34 H 10.088027 5.528106 6.065075 0.000000 35 H 9.758377 8.079762 7.050416 4.189702 0.000000 36 H 8.624437 6.893192 4.890306 3.982098 5.083999 37 H 6.627248 9.743404 9.777972 5.035221 7.434786 38 H 4.584661 11.783582 11.266705 6.958248 8.471137 39 H 2.673483 14.059865 13.158224 9.092069 9.804618 40 H 2.675254 13.221512 11.231816 8.530834 7.677493 41 H 4.599849 10.745042 8.923148 6.177837 5.855975 42 H 11.072861 5.192955 2.573868 4.775423 6.225502 43 H 11.332225 4.806727 3.537314 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584394 2.284654 0.000000 39 H 8.301335 4.713442 2.456809 0.000000 40 H 6.560936 6.321019 4.954261 4.298536 0.000000 41 H 4.160458 4.771173 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826207 10.684088 8.967517 43 H 3.207754 6.965523 8.488073 10.552098 9.535265 41 42 43 41 H 0.000000 42 H 6.627397 0.000000 43 H 7.165598 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887554849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546719856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000017 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2701 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001243 -0.000000130 0.000000019 2 9 -0.000000284 -0.000001858 0.000000038 3 9 -0.000001113 0.000000647 -0.000000275 4 8 0.000001021 0.000000409 0.000000271 5 1 0.000001090 0.000000435 0.000000023 6 7 -0.000000071 0.000001107 0.000000008 7 7 0.000000822 0.000000920 0.000000173 8 7 0.000000140 0.000001051 0.000000030 9 7 0.000000128 0.000000022 0.000000105 10 7 -0.000000802 -0.000000832 -0.000000070 11 6 0.000000676 0.000001055 -0.000000127 12 6 -0.000000358 0.000001458 -0.000000161 13 6 0.000000182 0.000001281 -0.000000041 14 6 0.000000352 0.000000263 -0.000000033 15 6 -0.000000196 0.000000078 0.000000265 16 6 -0.000000019 -0.000000798 0.000000044 17 6 -0.000000399 -0.000001299 0.000000049 18 6 -0.000001183 -0.000000774 -0.000000107 19 6 -0.000001720 -0.000000777 -0.000000136 20 6 -0.000000845 0.000000271 -0.000000175 21 6 -0.000000161 0.000000595 -0.000000377 22 6 0.000000354 -0.000000029 0.000000129 23 6 0.000001052 -0.000000477 0.000000249 24 6 0.000000504 -0.000000254 0.000000072 25 6 0.000000197 -0.000000450 0.000000012 26 6 0.000000658 -0.000000599 0.000000133 27 6 0.000000315 -0.000000931 -0.000000100 28 6 -0.000000293 -0.000000524 0.000000012 29 6 -0.000000579 -0.000000382 -0.000000194 30 6 -0.000000472 -0.000000213 -0.000000015 31 6 -0.000000579 -0.000000645 -0.000000005 32 1 0.000000906 0.000000690 0.000000150 33 1 -0.000000727 0.000001691 -0.000000147 34 1 0.000000527 -0.000000785 0.000000122 35 1 -0.000001511 -0.000001544 -0.000000173 36 1 -0.000000394 0.000000765 -0.000000053 37 1 0.000001508 -0.000000685 0.000000181 38 1 0.000001144 -0.000000626 0.000000162 39 1 0.000000656 -0.000000867 0.000000110 40 1 -0.000001226 -0.000000316 -0.000000117 41 1 -0.000000760 -0.000000142 -0.000000021 42 1 -0.000000307 0.000001512 -0.000000096 43 1 0.000000524 0.000001689 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000122 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 20 26 DE= 4.23D-11 DEPred=-4.04D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00237 0.00620 0.00975 0.01177 Eigenvalues --- 0.01373 0.01529 0.01590 0.01628 0.01795 Eigenvalues --- 0.01858 0.01892 0.01975 0.02059 0.02096 Eigenvalues --- 0.02103 0.02151 0.02161 0.02185 0.02196 Eigenvalues --- 0.02212 0.02221 0.02233 0.02343 0.02389 Eigenvalues --- 0.02414 0.02506 0.02514 0.02537 0.02602 Eigenvalues --- 0.02819 0.03446 0.04350 0.05021 0.05348 Eigenvalues --- 0.05640 0.05865 0.06289 0.06442 0.07180 Eigenvalues --- 0.07887 0.08784 0.09196 0.10564 0.11972 Eigenvalues --- 0.13044 0.14982 0.15838 0.15848 0.15965 Eigenvalues --- 0.15999 0.16001 0.16005 0.16009 0.16146 Eigenvalues --- 0.16702 0.17250 0.18436 0.19778 0.21082 Eigenvalues --- 0.22005 0.22429 0.22714 0.22932 0.23710 Eigenvalues --- 0.23852 0.23948 0.24204 0.24570 0.24695 Eigenvalues --- 0.24959 0.25044 0.25943 0.26007 0.27760 Eigenvalues --- 0.28892 0.29757 0.30596 0.31239 0.32681 Eigenvalues --- 0.33112 0.33336 0.34348 0.34721 0.34995 Eigenvalues --- 0.35059 0.35200 0.35287 0.35376 0.35406 Eigenvalues --- 0.35431 0.35522 0.35629 0.35756 0.35803 Eigenvalues --- 0.35983 0.36236 0.36814 0.38390 0.40401 Eigenvalues --- 0.41989 0.42538 0.44867 0.45795 0.46231 Eigenvalues --- 0.46487 0.47290 0.48044 0.49231 0.49738 Eigenvalues --- 0.50723 0.51333 0.51616 0.52852 0.53671 Eigenvalues --- 0.54474 0.56591 0.57096 0.58173 0.60381 Eigenvalues --- 0.64377 0.66796 1.28369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.58542568D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60275 0.39725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 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3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.933408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669539 5.269936 7.278483 2 9 0 -1.115090 8.032183 3.889950 3 9 0 3.891402 9.710686 3.949328 4 8 0 3.114491 5.648253 4.846611 5 1 0 3.310406 5.419887 3.916278 6 7 0 5.280768 7.424240 0.936317 7 7 0 4.419081 6.009487 2.463444 8 7 0 4.982854 7.078441 3.075653 9 7 0 2.048239 7.513494 8.466228 10 7 0 -0.476340 9.384208 15.405905 11 6 0 4.621288 6.267850 1.183431 12 6 0 5.485241 7.908097 2.148357 13 6 0 4.947656 7.189136 4.523470 14 6 0 3.542155 6.942831 5.040572 15 6 0 2.431915 8.037999 4.930413 16 6 0 1.069214 7.566254 4.581805 17 6 0 0.118708 8.445165 4.213971 18 6 0 0.358895 9.865666 4.401128 19 6 0 1.646212 10.254505 4.347266 20 6 0 2.669001 9.406422 4.438403 21 6 0 3.080879 7.565703 6.292466 22 6 0 2.302063 6.892513 7.351519 23 6 0 1.021358 5.485243 8.851879 24 6 0 1.322209 6.728953 9.333536 25 6 0 0.937312 7.281652 10.646635 26 6 0 0.398972 6.469726 11.652092 27 6 0 0.031699 7.005749 12.875774 28 6 0 0.204937 8.373570 13.114548 29 6 0 0.748829 9.193455 12.120348 30 6 0 1.110810 8.647276 10.898948 31 6 0 -0.171891 8.933109 14.382049 32 1 0 4.280406 5.596786 0.408748 33 1 0 5.976129 8.836714 2.397673 34 1 0 0.844816 6.509510 4.642390 35 1 0 -0.460556 10.489134 4.752856 36 1 0 3.714599 8.343874 6.705535 37 1 0 0.453286 4.697142 9.323772 38 1 0 0.273851 5.404870 11.488614 39 1 0 -0.383113 6.370470 13.650078 40 1 0 0.883736 10.252677 12.308074 41 1 0 1.533083 9.275186 10.123568 42 1 0 5.318206 8.173780 4.796099 43 1 0 5.597746 6.424166 4.956787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183273 0.000000 3 F 5.978312 5.280706 0.000000 4 O 2.853946 4.948502 4.232266 0.000000 5 H 3.744242 5.139047 4.330082 0.977780 0.000000 6 N 7.609538 7.071106 4.029442 4.810123 4.096330 7 N 5.593882 6.062446 4.023079 2.740790 1.920290 8 N 5.649117 6.225562 2.980485 2.944912 2.500906 9 N 2.566653 5.587308 5.350448 4.209233 5.165104 10 N 9.358794 11.612631 12.265273 11.762233 12.730547 11 C 6.845313 6.583627 4.476163 4.009142 3.147364 12 C 6.916477 6.827365 3.005519 4.243575 3.747885 13 C 4.692491 6.153776 2.793480 2.416451 2.485862 14 C 3.363557 4.919405 2.995632 1.377117 1.907119 15 C 3.709018 3.696463 2.427039 2.486728 2.941892 16 C 3.592428 2.338148 3.600467 2.816382 3.173762 17 C 4.677434 1.340821 3.988082 4.147006 4.407705 18 C 5.578323 2.407405 3.564652 5.057503 5.358307 19 C 5.782603 3.573883 2.344135 4.860323 5.131162 20 C 5.116199 4.063087 1.351309 3.806433 4.071422 21 C 2.869609 4.857555 3.278445 2.401717 3.209904 22 C 1.743036 4.995822 4.694998 2.912523 3.871210 23 C 1.715247 5.972609 7.080009 4.522162 5.440972 24 C 2.544133 6.105036 6.669422 4.951028 5.917201 25 C 3.990941 7.101299 7.712379 6.406902 7.375328 26 C 4.709809 8.061297 9.057233 7.373157 8.331953 27 C 6.084836 9.116673 10.094327 8.707115 9.671476 28 C 6.770322 9.324817 9.968910 9.178869 10.147727 29 C 6.299633 8.518345 8.769771 8.430426 9.386601 30 C 4.982607 7.379636 7.560407 7.045542 8.000747 31 C 8.201850 10.572863 11.223041 10.607316 11.575901 32 H 7.356407 6.867409 5.441618 4.588751 3.643482 33 H 7.422327 7.291060 2.741815 4.934831 4.592053 34 H 3.027490 2.593440 4.473204 2.436163 2.791711 35 H 6.177064 2.685075 4.493459 6.018627 6.373169 36 H 3.736259 5.599157 3.081577 3.328979 4.061161 37 H 2.447565 6.565724 8.114242 5.294488 6.158449 38 H 4.437495 8.159144 9.405720 7.228048 8.158503 39 H 6.783935 9.927597 11.114544 9.500308 10.454308 40 H 7.123340 8.932564 8.899913 9.047122 9.983327 41 H 4.914790 6.885918 6.623637 6.595587 7.520150 42 H 5.282737 6.498343 2.261609 3.352193 3.519840 43 H 4.706732 6.984699 3.837681 2.603985 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626940 6.153010 0.000000 10 N 15.695692 14.242935 13.680441 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823767 15.426479 12 C 1.320973 2.200158 1.341865 7.203068 14.611021 13 C 3.610250 2.432010 1.452469 4.904810 12.355786 14 C 4.483239 2.877797 2.440268 3.780550 11.381949 15 C 4.944236 3.761599 3.296692 3.595038 10.954732 16 C 5.571978 4.258237 4.221734 4.006247 11.083991 17 C 6.199368 5.243097 5.179152 4.761595 11.247012 18 C 6.495407 5.925356 5.559362 4.991155 11.046924 19 C 5.731925 5.409044 4.778866 4.963931 11.294075 20 C 4.797393 4.301442 3.553942 4.493539 11.409635 21 C 5.792051 4.344422 3.768663 2.407137 9.950655 22 C 7.092971 5.399517 5.050173 1.301007 8.877004 23 C 9.195564 7.254754 7.183071 2.305865 7.771762 24 C 9.309506 7.570099 7.258344 1.376535 6.867229 25 C 10.638432 8.983637 8.586471 2.458066 5.391642 26 C 11.814011 10.040137 9.743604 3.736210 4.832338 27 C 13.049080 11.342763 10.980054 4.875278 3.509521 28 C 13.227796 11.695893 11.193090 5.073891 2.595351 29 C 12.196358 10.810375 10.208172 4.226504 3.511739 30 C 10.869148 9.437177 8.868930 2.842950 4.834747 31 C 14.587525 13.102584 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577840 16.182890 33 H 2.148062 3.228303 2.130206 7.348918 14.530940 34 H 5.852296 4.215826 4.461133 4.132548 11.218851 35 H 7.544689 7.008529 6.639017 5.379369 10.710209 36 H 6.048346 4.892953 4.047942 2.562484 9.713017 37 H 10.054405 8.032054 8.076297 3.348298 7.734671 38 H 11.853187 9.949984 9.785370 4.090179 5.634100 39 H 13.958141 12.179169 11.879111 5.838688 3.489160 40 H 12.516021 11.288049 10.588491 4.859935 3.492936 41 H 10.093400 8.813130 8.148602 2.472998 5.652677 42 H 3.932064 3.306640 2.066921 4.959688 12.149481 43 H 4.155093 2.788901 2.084425 5.108993 12.443490 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615553 1.517726 0.000000 15 C 4.686860 4.132737 2.686098 1.563381 0.000000 16 C 5.084489 5.053694 3.897170 2.591247 1.483585 17 C 5.847914 5.775368 4.999214 3.828872 2.455606 18 C 6.439398 5.931819 5.313709 4.368638 2.813880 19 C 5.895281 5.007891 4.508554 3.878460 2.422868 20 C 4.925129 3.926894 3.180545 2.682217 1.473386 21 C 5.491769 4.803315 2.599232 1.472408 1.580951 22 C 6.619239 6.183602 3.883943 2.623136 2.681558 23 C 8.507471 8.410332 6.087215 4.796357 4.887139 24 C 8.804586 8.387372 6.040891 4.837711 4.725731 25 C 10.205474 9.659028 7.320148 6.190958 5.956601 26 C 11.289888 10.874743 8.486774 7.335914 7.195367 27 C 12.582515 12.067842 9.693360 8.585898 8.363930 28 C 12.895339 12.180132 9.884477 8.852860 8.488351 29 C 11.965419 11.114241 8.908423 7.936701 7.474157 30 C 10.600773 9.810957 7.582498 6.567888 6.143284 31 C 14.292714 13.517285 11.244677 10.247855 9.844513 32 H 1.080122 3.133693 4.462258 4.879616 5.460944 33 H 3.147863 1.079564 2.879460 4.061519 4.428790 34 H 5.126844 5.450668 4.160448 2.760788 2.222187 35 H 7.509005 6.985532 6.339665 5.355440 3.795520 36 H 5.968718 4.908456 2.759575 2.182833 2.211311 37 H 9.279252 9.333670 7.032233 5.738470 5.863267 38 H 11.217920 10.984768 8.575622 7.390831 7.389222 39 H 13.433981 13.003517 10.601051 9.479395 9.313301 40 H 12.393781 11.396962 9.300579 8.416582 7.856941 41 H 9.925075 9.005136 6.882732 5.942483 5.413629 42 H 4.143626 2.666275 1.086811 2.174709 2.892604 43 H 3.900784 3.178362 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723983 4.034375 3.615484 2.644890 22 C 3.105666 4.125770 4.617396 4.556168 3.865311 23 C 4.750414 5.575492 6.279821 6.589980 6.129368 24 C 4.831566 5.532065 5.924153 6.115340 5.739775 25 C 6.072937 6.588099 6.783661 7.001603 6.786424 26 C 7.186137 7.701075 8.006903 8.321096 8.112616 27 C 8.377382 8.781021 8.950184 9.268037 9.160121 28 C 8.614316 8.901283 8.841591 9.081873 9.078210 29 C 7.718813 7.966668 7.758239 7.896324 7.921156 30 C 6.409106 6.761216 6.653684 6.767154 6.689014 31 C 9.972633 10.183926 10.038434 10.283406 10.352332 32 H 5.621830 6.317651 7.038515 6.644190 5.774780 33 H 5.519268 6.145049 6.051933 4.955727 3.927626 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375909 4.345905 3.672896 2.713332 37 H 5.576507 6.345841 7.138275 7.554665 7.138176 38 H 7.280673 7.885931 8.374866 8.740777 8.453085 39 H 9.261357 9.674518 9.915142 10.283297 10.167958 40 H 8.182084 8.328678 7.933790 7.997239 8.113879 41 H 5.817797 6.132922 5.871431 5.859823 5.799020 42 H 4.297552 5.239018 5.254831 4.244338 2.943747 43 H 4.685358 5.886940 6.292713 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271898 2.796292 29 C 6.484770 5.518025 4.950556 3.764155 2.421228 30 C 5.125490 4.133102 3.767884 2.484989 1.399533 31 C 8.825625 7.727407 6.625284 5.707725 4.232133 32 H 6.319308 7.334496 9.050984 9.470194 10.900890 33 H 5.016708 6.466783 8.799937 8.614397 9.790469 34 H 2.972923 3.099942 4.335907 4.720478 6.054397 35 H 4.843408 5.226930 6.636037 6.188686 6.854094 36 H 1.085254 2.125795 4.475724 3.903574 4.936994 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841723 2.741824 2.737994 2.161346 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945127 6.153843 5.890046 4.632145 3.404443 41 H 4.471615 3.735333 4.030226 2.674308 2.145395 42 H 2.759440 4.155592 6.491570 6.216418 7.363213 43 H 3.069490 4.100686 6.082487 6.126095 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926456 13.246261 13.629283 12.750281 11.375243 33 H 11.061266 12.185208 12.180829 11.044563 9.796883 34 H 7.023980 8.288307 8.698369 7.945605 6.617048 35 H 8.030809 8.852010 8.650802 7.577687 6.605761 36 H 6.242935 7.309321 7.307124 6.231997 4.945350 37 H 2.926786 4.257242 5.286566 5.303302 4.303147 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608560 9.725873 9.766373 8.692731 7.427729 43 H 8.476818 9.696880 9.971541 9.082818 7.770721 31 32 33 34 35 31 C 0.000000 32 H 15.040184 0.000000 33 H 13.469696 4.162744 0.000000 34 H 10.088037 5.528116 6.065065 0.000000 35 H 9.758375 8.079794 7.050411 4.189702 0.000000 36 H 8.624434 6.893197 4.890306 3.982099 5.083995 37 H 6.627248 9.743402 9.777971 5.035208 7.434753 38 H 4.584661 11.783580 11.266710 6.958234 8.471099 39 H 2.673483 14.059866 13.158227 9.092062 9.804588 40 H 2.675253 13.221522 11.231806 8.530857 7.677522 41 H 4.599849 10.745052 8.923137 6.177863 5.856006 42 H 11.072858 5.192955 2.573868 4.775421 6.225498 43 H 11.332214 4.806725 3.537319 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548873 0.000000 38 H 6.584401 2.284648 0.000000 39 H 8.301340 4.713439 2.456809 0.000000 40 H 6.560926 6.321021 4.954261 4.298536 0.000000 41 H 4.160445 4.771176 4.292826 4.954337 2.479759 42 H 2.499287 7.500286 8.826219 10.684096 8.967503 43 H 3.207747 6.965533 8.488086 10.552103 9.535240 41 42 43 41 H 0.000000 42 H 6.627381 0.000000 43 H 7.165572 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237889 0.0641716 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886848184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546013274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000003 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2428 2003. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001245 -0.000000183 0.000000152 2 9 -0.000000294 -0.000001903 -0.000000000 3 9 -0.000001154 0.000000647 -0.000000127 4 8 0.000001020 0.000000306 0.000000087 5 1 0.000001070 0.000000421 0.000000145 6 7 0.000000080 0.000001116 0.000000034 7 7 0.000000649 0.000000927 0.000000137 8 7 0.000000133 0.000001140 -0.000000026 9 7 0.000000117 0.000000024 0.000000012 10 7 -0.000000780 -0.000000814 -0.000000074 11 6 0.000000531 0.000000961 -0.000000042 12 6 -0.000000240 0.000001468 -0.000000045 13 6 0.000000181 0.000001289 -0.000000011 14 6 0.000000405 0.000000478 0.000000010 15 6 -0.000000280 0.000000128 0.000000018 16 6 -0.000000009 -0.000000732 0.000000045 17 6 -0.000000504 -0.000001222 0.000000025 18 6 -0.000001237 -0.000001076 -0.000000123 19 6 -0.000001310 -0.000000522 -0.000000131 20 6 -0.000001004 0.000000159 -0.000000250 21 6 -0.000000024 0.000000436 -0.000000074 22 6 0.000000311 0.000000047 0.000000001 23 6 0.000001164 -0.000000474 0.000000195 24 6 0.000000420 -0.000000261 0.000000008 25 6 0.000000255 -0.000000383 0.000000045 26 6 0.000000626 -0.000000579 0.000000120 27 6 0.000000458 -0.000000720 0.000000070 28 6 -0.000000304 -0.000000616 0.000000002 29 6 -0.000000778 -0.000000406 -0.000000087 30 6 -0.000000445 -0.000000290 -0.000000033 31 6 -0.000000581 -0.000000713 -0.000000061 32 1 0.000000886 0.000000666 0.000000084 33 1 -0.000000701 0.000001670 -0.000000144 34 1 0.000000493 -0.000000816 0.000000069 35 1 -0.000001564 -0.000001474 -0.000000145 36 1 -0.000000442 0.000000839 -0.000000076 37 1 0.000001563 -0.000000748 0.000000207 38 1 0.000001213 -0.000000684 0.000000191 39 1 0.000000758 -0.000000881 0.000000132 40 1 -0.000001309 -0.000000298 -0.000000160 41 1 -0.000000851 -0.000000106 -0.000000118 42 1 -0.000000326 0.000001536 -0.000000084 43 1 0.000000557 0.000001642 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000682 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 0.000000054 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 20 27 DE= -1.46D-11 DEPred=-3.93D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00259 0.00473 0.00965 0.01150 Eigenvalues --- 0.01386 0.01538 0.01563 0.01622 0.01794 Eigenvalues --- 0.01861 0.01889 0.01999 0.02058 0.02091 Eigenvalues --- 0.02103 0.02151 0.02159 0.02187 0.02193 Eigenvalues --- 0.02212 0.02221 0.02232 0.02349 0.02383 Eigenvalues --- 0.02419 0.02486 0.02514 0.02547 0.02615 Eigenvalues --- 0.02882 0.03475 0.04373 0.05029 0.05324 Eigenvalues --- 0.05651 0.05806 0.06328 0.06437 0.07021 Eigenvalues --- 0.07964 0.08865 0.09226 0.10530 0.12106 Eigenvalues --- 0.13054 0.15135 0.15796 0.15850 0.15968 Eigenvalues --- 0.15998 0.16002 0.16005 0.16007 0.16144 Eigenvalues --- 0.16696 0.17245 0.18453 0.19886 0.21048 Eigenvalues --- 0.21993 0.22554 0.22748 0.22922 0.23713 Eigenvalues --- 0.23811 0.23952 0.24291 0.24577 0.24869 Eigenvalues --- 0.24957 0.25070 0.25957 0.26139 0.27653 Eigenvalues --- 0.28961 0.29820 0.30589 0.31218 0.32674 Eigenvalues --- 0.33058 0.33366 0.34344 0.34724 0.34985 Eigenvalues --- 0.35063 0.35213 0.35286 0.35377 0.35407 Eigenvalues --- 0.35432 0.35518 0.35619 0.35757 0.35801 Eigenvalues --- 0.35977 0.36229 0.36868 0.38558 0.40341 Eigenvalues --- 0.41996 0.42537 0.44320 0.45798 0.46234 Eigenvalues --- 0.46494 0.47239 0.48024 0.49061 0.49761 Eigenvalues --- 0.50601 0.51271 0.51664 0.52872 0.53541 Eigenvalues --- 0.54389 0.56608 0.57023 0.58133 0.60380 Eigenvalues --- 0.64350 0.67051 1.28372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.32415832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11892200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51671 -0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 -0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.606510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669570 5.269922 7.278496 2 9 0 -1.115082 8.032199 3.889961 3 9 0 3.891422 9.710677 3.949341 4 8 0 3.114488 5.648248 4.846612 5 1 0 3.310389 5.419889 3.916275 6 7 0 5.280755 7.424248 0.936312 7 7 0 4.419040 6.009505 2.463432 8 7 0 4.982844 7.078438 3.075647 9 7 0 2.048244 7.513491 8.466229 10 7 0 -0.476379 9.384219 15.405888 11 6 0 4.621246 6.267873 1.183420 12 6 0 5.485247 7.908090 2.148355 13 6 0 4.947658 7.189122 4.523465 14 6 0 3.542159 6.942825 5.040574 15 6 0 2.431923 8.037997 4.930420 16 6 0 1.069219 7.566259 4.581816 17 6 0 0.118719 8.445175 4.213979 18 6 0 0.358914 9.865675 4.401132 19 6 0 1.646234 10.254509 4.347269 20 6 0 2.669016 9.406419 4.438409 21 6 0 3.080890 7.565697 6.292471 22 6 0 2.302075 6.892506 7.351525 23 6 0 1.021387 5.485230 8.851892 24 6 0 1.322221 6.728947 9.333541 25 6 0 0.937315 7.281650 10.646636 26 6 0 0.398994 6.469721 11.652101 27 6 0 0.031711 7.005747 12.875778 28 6 0 0.204918 8.373574 13.114539 29 6 0 0.748791 9.193463 12.120331 30 6 0 1.110783 8.647280 10.898936 31 6 0 -0.171922 8.933117 14.382035 32 1 0 4.280343 5.596824 0.408732 33 1 0 5.976159 8.836693 2.397676 34 1 0 0.844815 6.509517 4.642406 35 1 0 -0.460534 10.489148 4.752855 36 1 0 3.714613 8.343866 6.705538 37 1 0 0.453323 4.697125 9.323789 38 1 0 0.273896 5.404861 11.488633 39 1 0 -0.383085 6.370466 13.650089 40 1 0 0.883673 10.252689 12.308046 41 1 0 1.533041 9.275192 10.123549 42 1 0 5.318219 8.173761 4.796099 43 1 0 5.597745 6.424143 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183303 0.000000 3 F 5.978311 5.280709 0.000000 4 O 2.853941 4.948501 4.232262 0.000000 5 H 3.744237 5.139032 4.330076 0.977780 0.000000 6 N 7.609539 7.071095 4.029435 4.810128 4.096337 7 N 5.593873 6.062407 4.023056 2.740787 1.920288 8 N 5.649111 6.225549 2.980473 2.944913 2.500909 9 N 2.566653 5.587300 5.350440 4.209232 5.165101 10 N 9.358794 11.612599 12.265265 11.762232 12.730544 11 C 6.845309 6.583591 4.476144 4.009144 3.147367 12 C 6.916478 6.827366 3.005519 4.243580 3.747891 13 C 4.692482 6.153773 2.793473 2.416450 2.485864 14 C 3.363553 4.919404 2.995627 1.377117 1.907118 15 C 3.709027 3.696462 2.427037 2.486728 2.941885 16 C 3.592447 2.338147 3.600469 2.816382 3.173751 17 C 4.677461 1.340821 3.988084 4.147006 4.407692 18 C 5.578350 2.407404 3.564652 5.057502 5.358293 19 C 5.782624 3.573885 2.344135 4.860324 5.131152 20 C 5.116209 4.063087 1.351309 3.806431 4.071413 21 C 2.869608 4.857557 3.278438 2.401717 3.209902 22 C 1.743036 4.995827 4.694993 2.912521 3.871207 23 C 1.715247 5.972630 7.080007 4.522158 5.440967 24 C 2.544133 6.105037 6.669416 4.951026 5.917197 25 C 3.990941 7.101290 7.712372 6.406900 7.375324 26 C 4.709809 8.061302 9.057227 7.373155 8.331950 27 C 6.084837 9.116669 10.094320 8.707114 9.671473 28 C 6.770322 9.324794 9.968902 9.178868 10.147723 29 C 6.299633 8.518307 8.769762 8.430425 9.386597 30 C 4.982607 7.379603 7.560399 7.045541 8.000743 31 C 8.201850 10.572834 11.223033 10.607315 11.575897 32 H 7.356403 6.867358 5.441595 4.588752 3.643483 33 H 7.422329 7.291078 2.741832 4.934838 4.592061 34 H 3.027506 2.593440 4.473207 2.436165 2.791705 35 H 6.177097 2.685074 4.493459 6.018628 6.373156 36 H 3.736257 5.599157 3.081566 3.328980 4.061161 37 H 2.447565 6.565752 8.114241 5.294483 6.158444 38 H 4.437496 8.159166 9.405715 7.228046 8.158501 39 H 6.783936 9.927602 11.114537 9.500307 10.454305 40 H 7.123340 8.932511 8.899903 9.047121 9.983323 41 H 4.914789 6.885870 6.623628 6.595586 7.520145 42 H 5.282728 6.498345 2.261606 3.352193 3.519842 43 H 4.706718 6.984695 3.837675 2.603980 2.706132 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626932 6.153010 0.000000 10 N 15.695691 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823760 15.426471 12 C 1.320973 2.200158 1.341864 7.203071 14.611027 13 C 3.610250 2.432010 1.452469 4.904815 12.355798 14 C 4.483241 2.877789 2.440267 3.780550 11.381950 15 C 4.944233 3.761575 3.296686 3.595033 10.954723 16 C 5.571975 4.258208 4.221726 4.006238 11.083970 17 C 6.199356 5.243059 5.179139 4.761589 11.246989 18 C 6.495387 5.925314 5.559345 4.991154 11.046908 19 C 5.731906 5.409007 4.778850 4.963932 11.294066 20 C 4.797381 4.301412 3.553929 4.493536 11.409627 21 C 5.792051 4.344412 3.768661 2.407137 9.950656 22 C 7.092971 5.399508 5.050170 1.301007 8.877004 23 C 9.195565 7.254746 7.183068 2.305865 7.771762 24 C 9.309505 7.570091 7.258343 1.376535 6.867229 25 C 10.638431 8.983630 8.586471 2.458066 5.391642 26 C 11.814011 10.040130 9.743602 3.736210 4.832338 27 C 13.049079 11.342756 10.980054 4.875277 3.509521 28 C 13.227795 11.695886 11.193092 5.073892 2.595351 29 C 12.196356 10.810367 10.208176 4.226505 3.511739 30 C 10.869147 9.437169 8.868933 2.842951 4.834747 31 C 14.587523 13.102578 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130675 8.577828 16.182875 33 H 2.148062 3.228303 2.130206 7.348927 14.530953 34 H 5.852301 4.215807 4.461131 4.132533 11.218824 35 H 7.544668 7.008488 6.639001 5.379373 10.710192 36 H 6.048344 4.892946 4.047941 2.562488 9.713024 37 H 10.054406 8.032046 8.076292 3.348298 7.734670 38 H 11.853187 9.949979 9.785366 4.090178 5.634100 39 H 13.958140 12.179163 11.879110 5.838687 3.489160 40 H 12.516020 11.288041 10.588497 4.859937 3.492936 41 H 10.093398 8.813121 8.148607 2.473000 5.652677 42 H 3.932064 3.306639 2.066921 4.959693 12.149494 43 H 4.155090 2.788908 2.084426 5.109006 12.443516 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061727 3.615557 1.517726 0.000000 15 C 4.686842 4.132741 2.686099 1.563381 0.000000 16 C 5.084467 5.053699 3.897169 2.591247 1.483585 17 C 5.847879 5.775369 4.999211 3.828872 2.455605 18 C 6.439357 5.931814 5.313706 4.368637 2.813879 19 C 5.895244 5.007886 4.508552 3.878460 2.422869 20 C 4.925102 3.926893 3.180542 2.682215 1.473386 21 C 5.491762 4.803317 2.599233 1.472408 1.580952 22 C 6.619232 6.183604 3.883943 2.623134 2.681558 23 C 8.507466 8.410333 6.087211 4.796355 4.887143 24 C 8.804580 8.387375 6.040893 4.837709 4.725729 25 C 10.205467 9.659032 7.320153 6.190957 5.956596 26 C 11.289883 10.874744 8.486775 7.335912 7.195365 27 C 12.582509 12.067845 9.693364 8.585897 8.363927 28 C 12.895330 12.180137 9.884486 8.852861 8.488343 29 C 11.965409 11.114248 8.908437 7.936702 7.474146 30 C 10.600763 9.810963 7.582510 6.567889 6.143274 31 C 14.292705 13.517291 11.244688 10.247856 9.844504 32 H 1.080122 3.133693 4.462259 4.879610 5.460920 33 H 3.147863 1.079564 2.879459 4.061527 4.428806 34 H 5.126833 5.450679 4.160449 2.760790 2.222187 35 H 7.508963 6.985527 6.339664 5.355441 3.795521 36 H 5.968712 4.908458 2.759579 2.182834 2.211310 37 H 9.279248 9.333670 7.032227 5.738467 5.863273 38 H 11.217917 10.984768 8.575617 7.390828 7.389225 39 H 13.433976 13.003519 10.601052 9.479393 9.313300 40 H 12.393770 11.396971 9.300598 8.416585 7.856927 41 H 9.925064 9.005144 6.882749 5.942485 5.413615 42 H 4.143625 2.666275 1.086811 2.174710 2.892608 43 H 3.900787 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345840 0.000000 20 C 2.442561 2.734662 2.355605 1.331783 0.000000 21 C 2.640675 3.723986 4.034379 3.615489 2.644890 22 C 3.105667 4.125775 4.617405 4.556176 3.865313 23 C 4.750423 5.575511 6.279843 6.589998 6.129374 24 C 4.831562 5.532067 5.924161 6.115347 5.739776 25 C 6.072928 6.588093 6.783661 7.001606 6.786422 26 C 7.186135 7.701080 8.006914 8.321105 8.112617 27 C 8.377375 8.781019 8.950189 9.268042 9.160120 28 C 8.614299 8.901266 8.841581 9.081868 9.078204 29 C 7.718788 7.966639 7.758216 7.896310 7.921145 30 C 6.409083 6.761190 6.653665 6.767143 6.689005 31 C 9.972614 10.183905 10.038420 10.283399 10.352325 32 H 5.621798 6.317604 7.038461 6.644142 5.774745 33 H 5.519287 6.145067 6.051948 4.955741 3.927642 34 H 1.082004 2.111288 3.399722 3.841138 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480370 4.375909 4.345906 3.672897 2.713330 37 H 5.576520 6.345864 7.138303 7.554687 7.138185 38 H 7.280681 7.885948 8.374889 8.740794 8.453090 39 H 9.261355 9.674523 9.915153 10.283306 10.167958 40 H 8.182052 8.328636 7.933754 7.997216 8.113865 41 H 5.817765 6.132883 5.871397 5.859802 5.799006 42 H 4.297555 5.239021 5.254834 4.244342 2.943750 43 H 4.685356 5.886937 6.292711 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727408 6.625284 5.707725 4.232133 32 H 6.319298 7.334487 9.050978 9.470185 10.900879 33 H 5.016716 6.466790 8.799942 8.614404 9.790478 34 H 2.972922 3.099938 4.335910 4.720467 6.054381 35 H 4.843415 5.226943 6.636067 6.188701 6.854100 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288762 4.841722 2.741826 2.737994 2.161346 39 H 8.219626 6.866916 5.077291 4.655016 3.405061 40 H 6.945130 6.153844 5.890045 4.632145 3.404444 41 H 4.471618 3.735334 4.030225 2.674308 2.145395 42 H 2.759441 4.155591 6.491566 6.216419 7.363218 43 H 3.069494 4.100689 6.082481 6.126102 7.404694 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926448 13.246252 13.629269 12.750264 11.375226 33 H 11.061271 12.185215 12.180840 11.044578 9.796897 34 H 7.023971 8.288293 8.698346 7.945574 6.617019 35 H 8.030827 8.852021 8.650794 7.577663 6.605742 36 H 6.242935 7.309323 7.307130 6.232007 4.945359 37 H 2.926788 4.257243 5.286565 5.303301 4.303146 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608560 9.725875 9.766383 8.692747 7.427743 43 H 8.476824 9.696890 9.971562 9.082846 7.770746 31 32 33 34 35 31 C 0.000000 32 H 15.040170 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088011 5.528097 6.065085 0.000000 35 H 9.758362 8.079737 7.050425 4.189702 0.000000 36 H 8.624441 6.893189 4.890311 3.982096 5.084000 37 H 6.627247 9.743397 9.777975 5.035214 7.434790 38 H 4.584661 11.783577 11.266711 6.958236 8.471132 39 H 2.673483 14.059859 13.158232 9.092053 9.804607 40 H 2.675254 13.221502 11.231825 8.530820 7.677481 41 H 4.599849 10.745033 8.923155 6.177827 5.855970 42 H 11.072870 5.192955 2.573868 4.775424 6.225502 43 H 11.332238 4.806730 3.537309 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584397 2.284652 0.000000 39 H 8.301339 4.713441 2.456809 0.000000 40 H 6.560939 6.321019 4.954261 4.298536 0.000000 41 H 4.160460 4.771174 4.292826 4.954337 2.479759 42 H 2.499289 7.500280 8.826212 10.684095 8.967524 43 H 3.207758 6.965524 8.488082 10.552109 9.535276 41 42 43 41 H 0.000000 42 H 6.627402 0.000000 43 H 7.165605 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894408028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553572883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000012 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2895 951. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3222 979. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001160 -0.000000217 0.000000063 2 9 -0.000000358 -0.000001903 0.000000018 3 9 -0.000001048 0.000000793 -0.000000295 4 8 0.000001038 0.000000517 0.000000251 5 1 0.000001054 0.000000425 0.000000077 6 7 -0.000000204 0.000001174 -0.000000107 7 7 0.000000793 0.000000832 0.000000003 8 7 0.000000196 0.000001176 0.000000041 9 7 0.000000067 0.000000062 -0.000000000 10 7 -0.000000775 -0.000000803 -0.000000004 11 6 0.000000790 0.000000940 -0.000000031 12 6 -0.000000269 0.000001437 -0.000000166 13 6 0.000000085 0.000001289 0.000000063 14 6 0.000000250 0.000000418 -0.000000029 15 6 -0.000000235 -0.000000273 0.000000291 16 6 -0.000000133 -0.000000681 -0.000000014 17 6 -0.000000160 -0.000001187 -0.000000019 18 6 -0.000001301 -0.000000826 -0.000000096 19 6 -0.000002038 -0.000000569 -0.000000158 20 6 -0.000000704 0.000000084 0.000000016 21 6 -0.000000072 0.000000621 -0.000000408 22 6 0.000000380 0.000000074 0.000000181 23 6 0.000000967 -0.000000542 0.000000112 24 6 0.000000681 -0.000000194 0.000000127 25 6 0.000000133 -0.000000404 0.000000032 26 6 0.000000669 -0.000000676 0.000000179 27 6 0.000000332 -0.000000689 0.000000050 28 6 -0.000000294 -0.000000479 0.000000064 29 6 -0.000000700 -0.000000434 -0.000000004 30 6 -0.000000539 -0.000000161 -0.000000017 31 6 -0.000000493 -0.000000821 -0.000000318 32 1 0.000000983 0.000000676 0.000000187 33 1 -0.000000724 0.000001710 -0.000000114 34 1 0.000000557 -0.000000759 0.000000094 35 1 -0.000001374 -0.000001625 -0.000000176 36 1 -0.000000363 0.000000688 -0.000000059 37 1 0.000001489 -0.000000716 0.000000216 38 1 0.000001177 -0.000000647 0.000000158 39 1 0.000000727 -0.000000872 0.000000077 40 1 -0.000001225 -0.000000379 -0.000000158 41 1 -0.000000766 -0.000000148 -0.000000055 42 1 -0.000000346 0.000001430 -0.000000106 43 1 0.000000592 0.000001662 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000111 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 20 28 DE= 1.77D-11 DEPred=-1.61D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00268 0.00540 0.00970 0.01203 Eigenvalues --- 0.01374 0.01539 0.01588 0.01607 0.01795 Eigenvalues --- 0.01860 0.01890 0.01977 0.02057 0.02093 Eigenvalues --- 0.02104 0.02152 0.02159 0.02188 0.02197 Eigenvalues --- 0.02212 0.02223 0.02235 0.02356 0.02390 Eigenvalues --- 0.02420 0.02480 0.02517 0.02536 0.02613 Eigenvalues --- 0.02852 0.03489 0.04401 0.05043 0.05383 Eigenvalues --- 0.05648 0.05816 0.06318 0.06454 0.07102 Eigenvalues --- 0.07964 0.08888 0.09224 0.10508 0.11910 Eigenvalues --- 0.13072 0.15161 0.15828 0.15858 0.15968 Eigenvalues --- 0.15995 0.16002 0.16003 0.16008 0.16138 Eigenvalues --- 0.16740 0.17299 0.18450 0.19898 0.20988 Eigenvalues --- 0.22002 0.22542 0.22802 0.22951 0.23754 Eigenvalues --- 0.23854 0.23999 0.24271 0.24590 0.24866 Eigenvalues --- 0.24962 0.25086 0.25959 0.26135 0.27548 Eigenvalues --- 0.29187 0.29851 0.30573 0.31201 0.32702 Eigenvalues --- 0.33166 0.33382 0.34342 0.34803 0.34997 Eigenvalues --- 0.35085 0.35226 0.35286 0.35377 0.35407 Eigenvalues --- 0.35431 0.35509 0.35621 0.35759 0.35842 Eigenvalues --- 0.35989 0.36250 0.36902 0.38937 0.40409 Eigenvalues --- 0.42042 0.42536 0.44628 0.45806 0.46214 Eigenvalues --- 0.46506 0.47236 0.48017 0.49083 0.49813 Eigenvalues --- 0.50550 0.51283 0.51764 0.52913 0.53655 Eigenvalues --- 0.54387 0.56563 0.57181 0.58177 0.60390 Eigenvalues --- 0.64341 0.67013 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.34513905D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29328848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98757 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00239 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90893 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 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-2.58645 0.00000 0.00000 -0.00000 -0.00000 -2.58645 D41 2.45279 0.00000 0.00000 0.00001 0.00001 2.45280 D42 -0.09449 0.00000 0.00000 0.00000 0.00000 -0.09449 D43 0.07567 -0.00000 0.00000 -0.00000 -0.00000 0.07567 D44 2.66494 -0.00000 0.00000 -0.00001 -0.00001 2.66493 D45 -2.38681 -0.00000 0.00000 0.00000 0.00000 -2.38681 D46 0.20245 -0.00000 0.00000 -0.00000 -0.00000 0.20245 D47 -2.91672 -0.00000 0.00000 -0.00002 -0.00002 -2.91674 D48 0.24201 -0.00000 0.00000 -0.00002 -0.00002 0.24199 D49 -0.29673 -0.00000 0.00000 -0.00001 -0.00001 -0.29674 D50 2.86200 -0.00000 0.00000 -0.00001 -0.00001 2.86199 D51 2.25250 -0.00000 0.00000 -0.00002 -0.00002 2.25248 D52 -0.87195 -0.00000 0.00000 -0.00002 -0.00002 -0.87197 D53 0.09776 0.00000 0.00000 0.00003 0.00003 0.09779 D54 3.10833 -0.00000 0.00000 0.00002 0.00002 3.10835 D55 -2.47553 0.00000 0.00000 0.00002 0.00002 -2.47551 D56 0.53503 -0.00000 0.00000 0.00001 0.00001 0.53505 D57 1.26484 0.00000 0.00000 0.00003 0.00003 1.26487 D58 -2.00778 -0.00000 0.00000 0.00002 0.00002 -2.00775 D59 -0.21183 -0.00000 0.00000 0.00000 0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00001 -0.00001 2.28632 D62 -0.05911 -0.00000 0.00000 -0.00001 -0.00001 -0.05912 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 0.00000 0.00000 -2.82558 D68 0.51322 0.00000 0.00000 0.00001 0.00001 0.51323 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00001 0.00001 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 -0.00000 0.00000 -0.00002 -0.00002 2.74619 D74 -0.25978 -0.00000 0.00000 -0.00001 -0.00001 -0.25979 D75 -0.08778 -0.00000 0.00000 -0.00004 -0.00004 -0.08781 D76 3.03933 -0.00000 0.00000 -0.00003 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Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.965882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669509 5.269948 7.278471 2 9 0 -1.115099 8.032169 3.889938 3 9 0 3.891382 9.710686 3.949303 4 8 0 3.114494 5.648255 4.846612 5 1 0 3.310416 5.419887 3.916281 6 7 0 5.280798 7.424231 0.936326 7 7 0 4.419098 6.009487 2.463454 8 7 0 4.982862 7.078445 3.075662 9 7 0 2.048229 7.513498 8.466225 10 7 0 -0.476297 9.384197 15.405924 11 6 0 4.621318 6.267842 1.183441 12 6 0 5.485257 7.908097 2.148366 13 6 0 4.947653 7.189148 4.523478 14 6 0 3.542150 6.942836 5.040571 15 6 0 2.431906 8.037996 4.930402 16 6 0 1.069207 7.566246 4.581789 17 6 0 0.118697 8.445154 4.213961 18 6 0 0.358878 9.865656 4.401125 19 6 0 1.646194 10.254498 4.347261 20 6 0 2.668986 9.406420 4.438390 21 6 0 3.080863 7.565710 6.292461 22 6 0 2.302046 6.892520 7.351513 23 6 0 1.021332 5.485254 8.851869 24 6 0 1.322195 6.728959 9.333531 25 6 0 0.937307 7.281655 10.646635 26 6 0 0.398958 6.469730 11.652087 27 6 0 0.031696 7.005749 12.875773 28 6 0 0.204955 8.373566 13.114557 29 6 0 0.748857 9.193450 12.120362 30 6 0 1.110826 8.647275 10.898957 31 6 0 -0.171860 8.933101 14.382063 32 1 0 4.280446 5.596771 0.408759 33 1 0 5.976141 8.836717 2.397681 34 1 0 0.844815 6.509500 4.642367 35 1 0 -0.460574 10.489118 4.752858 36 1 0 3.714577 8.343885 6.705531 37 1 0 0.453255 4.697155 9.323760 38 1 0 0.273821 5.404877 11.488602 39 1 0 -0.383123 6.370471 13.650074 40 1 0 0.883781 10.252668 12.308094 41 1 0 1.533107 9.275183 10.123580 42 1 0 5.318193 8.173797 4.796104 43 1 0 5.597746 6.424187 4.956803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183248 0.000000 3 F 5.978313 5.280701 0.000000 4 O 2.853950 4.948508 4.232266 0.000000 5 H 3.744245 5.139056 4.330078 0.977780 0.000000 6 N 7.609542 7.071133 4.029440 4.810125 4.096332 7 N 5.593884 6.062461 4.023072 2.740789 1.920289 8 N 5.649121 6.225574 2.980482 2.944913 2.500907 9 N 2.566653 5.587313 5.350460 4.209234 5.165105 10 N 9.358794 11.612665 12.265292 11.762233 12.730548 11 C 6.845316 6.583651 4.476157 4.009143 3.147365 12 C 6.916483 6.827384 3.005519 4.243576 3.747886 13 C 4.692498 6.153781 2.793481 2.416452 2.485864 14 C 3.363560 4.919407 2.995634 1.377117 1.907119 15 C 3.709011 3.696463 2.427039 2.486727 2.941889 16 C 3.592414 2.338148 3.600464 2.816385 3.173764 17 C 4.677411 1.340821 3.988078 4.147011 4.407712 18 C 5.578298 2.407405 3.564652 5.057505 5.358312 19 C 5.782583 3.573882 2.344136 4.860323 5.131164 20 C 5.116191 4.063086 1.351309 3.806433 4.071422 21 C 2.869609 4.857551 3.278453 2.401717 3.209904 22 C 1.743036 4.995816 4.695006 2.912524 3.871211 23 C 1.715247 5.972594 7.080015 4.522165 5.440975 24 C 2.544133 6.105036 6.669432 4.951030 5.917202 25 C 3.990941 7.101309 7.712393 6.406903 7.375329 26 C 4.709809 8.061299 9.057246 7.373157 8.331954 27 C 6.084836 9.116683 10.094341 8.707116 9.671477 28 C 6.770322 9.324842 9.968927 9.178870 10.147728 29 C 6.299633 8.518379 8.769789 8.430426 9.386602 30 C 4.982608 7.379664 7.560425 7.045543 8.000749 31 C 8.201850 10.572893 11.223059 10.607316 11.575902 32 H 7.356409 6.867436 5.441611 4.588751 3.643482 33 H 7.422333 7.291078 2.741820 4.934833 4.592054 34 H 3.027482 2.593441 4.473198 2.436166 2.791710 35 H 6.177031 2.685077 4.493459 6.018627 6.373173 36 H 3.736262 5.599152 3.081590 3.328979 4.061161 37 H 2.447565 6.565704 8.114247 5.294491 6.158453 38 H 4.437495 8.159133 9.405731 7.228049 8.158504 39 H 6.783935 9.927602 11.114557 9.500309 10.454308 40 H 7.123341 8.932609 8.899933 9.047123 9.983329 41 H 4.914790 6.885955 6.623656 6.595588 7.520153 42 H 5.282743 6.498342 2.261612 3.352194 3.519840 43 H 4.706745 6.984704 3.837683 2.603987 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626939 6.153008 0.000000 10 N 15.695696 14.242932 13.680434 7.617885 0.000000 11 C 1.353964 1.321390 2.090046 7.823770 15.426483 12 C 1.320973 2.200158 1.341865 7.203069 14.611018 13 C 3.610250 2.432010 1.452469 4.904805 12.355772 14 C 4.483242 2.877796 2.440268 3.780550 11.381947 15 C 4.944243 3.761597 3.296692 3.595045 10.954747 16 C 5.571990 4.258241 4.221738 4.006258 11.084017 17 C 6.199392 5.243109 5.179163 4.761599 11.247038 18 C 6.495436 5.925369 5.559373 4.991151 11.046942 19 C 5.731949 5.409052 4.778874 4.963927 11.294088 20 C 4.797404 4.301444 3.553944 4.493545 11.409650 21 C 5.792056 4.344422 3.768663 2.407137 9.950653 22 C 7.092975 5.399516 5.050173 1.301007 8.877003 23 C 9.195569 7.254756 7.183074 2.305865 7.771763 24 C 9.309510 7.570099 7.258343 1.376535 6.867229 25 C 10.638436 8.983637 8.586468 2.458066 5.391642 26 C 11.814016 10.040136 9.743602 3.736211 4.832338 27 C 13.049084 11.342761 10.980051 4.875278 3.509521 28 C 13.227801 11.695891 11.193085 5.073891 2.595351 29 C 12.196363 10.810373 10.208166 4.226503 3.511739 30 C 10.869154 9.437176 8.868925 2.842949 4.834746 31 C 14.587529 13.102582 12.563662 6.476203 1.159510 32 H 2.149103 2.100317 3.130674 8.577843 16.182898 33 H 2.148062 3.228303 2.130206 7.348920 14.530936 34 H 5.852301 4.215824 4.461132 4.132566 11.218885 35 H 7.544720 7.008542 6.639027 5.379358 10.710224 36 H 6.048349 4.892952 4.047942 2.562479 9.713008 37 H 10.054410 8.032056 8.076300 3.348298 7.734672 38 H 11.853191 9.949984 9.785370 4.090180 5.634100 39 H 13.958144 12.179167 11.879108 5.838688 3.489160 40 H 12.516027 11.288047 10.588483 4.859934 3.492936 41 H 10.093406 8.813129 8.148596 2.472996 5.652676 42 H 3.932064 3.306640 2.066921 4.959682 12.149464 43 H 4.155091 2.788903 2.084425 5.108983 12.443463 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061732 3.615556 1.517726 0.000000 15 C 4.686863 4.132742 2.686096 1.563379 0.000000 16 C 5.084498 5.053703 3.897172 2.591248 1.483586 17 C 5.847934 5.775386 4.999216 3.828873 2.455606 18 C 6.439422 5.931840 5.313710 4.368637 2.813880 19 C 5.895299 5.007909 4.508553 3.878457 2.422866 20 C 4.925136 3.926903 3.180543 2.682216 1.473387 21 C 5.491771 4.803318 2.599231 1.472408 1.580951 22 C 6.619241 6.183605 3.883942 2.623136 2.681559 23 C 8.507474 8.410336 6.087217 4.796359 4.887137 24 C 8.804590 8.387374 6.040887 4.837711 4.725736 25 C 10.205478 9.659030 7.320141 6.190958 5.956609 26 C 11.289890 10.874744 8.486769 7.335914 7.195373 27 C 12.582518 12.067843 9.693353 8.585898 8.363938 28 C 12.895342 12.180131 9.884465 8.852859 8.488363 29 C 11.965424 11.114240 8.908409 7.936699 7.474172 30 C 10.600778 9.810957 7.582486 6.567886 6.143299 31 C 14.292717 13.517283 11.244664 10.247853 9.844527 32 H 1.080121 3.133693 4.462258 4.879616 5.460946 33 H 3.147863 1.079564 2.879459 4.061522 4.428796 34 H 5.126845 5.450672 4.160449 2.760790 2.222188 35 H 7.509031 6.985554 6.339663 5.355436 3.795519 36 H 5.968719 4.908459 2.759573 2.182833 2.211312 37 H 9.279256 9.333675 7.032236 5.738473 5.863265 38 H 11.217922 10.984771 8.575621 7.390832 7.389224 39 H 13.433983 13.003518 10.601045 9.479394 9.313308 40 H 12.393786 11.396959 9.300562 8.416580 7.856960 41 H 9.925081 9.005135 6.882718 5.942481 5.413647 42 H 4.143625 2.666275 1.086811 2.174709 2.892600 43 H 3.900784 3.178359 1.093416 2.121671 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640675 3.723979 4.034366 3.615476 2.644889 22 C 3.105667 4.125763 4.617383 4.556157 3.865311 23 C 4.750410 5.575478 6.279800 6.589965 6.129364 24 C 4.831573 5.532064 5.924144 6.115332 5.739778 25 C 6.072951 6.588106 6.783659 7.001602 6.786431 26 C 7.186146 7.701076 8.006896 8.321091 8.112620 27 C 8.377395 8.781028 8.950183 9.268036 9.160129 28 C 8.614338 8.901302 8.841602 9.081880 9.078222 29 C 7.718840 7.966695 7.758258 7.896337 7.921171 30 C 6.409131 6.761238 6.653698 6.767163 6.689027 31 C 9.972658 10.183949 10.038449 10.283417 10.352346 32 H 5.621839 6.317674 7.038541 6.644209 5.774786 33 H 5.519278 6.145067 6.051954 4.955746 3.927637 34 H 1.082004 2.111288 3.399723 3.841133 3.429483 35 H 3.303434 2.191747 1.088082 2.158246 3.326450 36 H 3.480372 4.375904 4.345894 3.672886 2.713332 37 H 5.576501 6.345823 7.138252 7.554648 7.138171 38 H 7.280674 7.885921 8.374850 8.740766 8.453086 39 H 9.261367 9.674521 9.915137 10.283293 10.167963 40 H 8.182117 8.328713 7.933818 7.997259 8.113898 41 H 5.817827 6.132952 5.871453 5.859838 5.799037 42 H 4.297550 5.239016 5.254826 4.244332 2.943742 43 H 4.685360 5.886943 6.292712 5.536930 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032781 2.509038 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447447 6.309038 5.213379 4.271898 2.796292 29 C 6.484768 5.518025 4.950556 3.764155 2.421228 30 C 5.125488 4.133101 3.767884 2.484989 1.399533 31 C 8.825623 7.727407 6.625285 5.707724 4.232133 32 H 6.319310 7.334499 9.050987 9.470198 10.900895 33 H 5.016713 6.466787 8.799942 8.614399 9.790470 34 H 2.972928 3.099951 4.335913 4.720494 6.054420 35 H 4.843395 5.226911 6.636007 6.188669 6.854086 36 H 1.085254 2.125794 4.475724 3.903571 4.936989 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288765 4.841723 2.741823 2.737994 2.161347 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945125 6.153842 5.890047 4.632145 3.404443 41 H 4.471613 3.735333 4.030227 2.674308 2.145395 42 H 2.759438 4.155590 6.491572 6.216414 7.363205 43 H 3.069487 4.100684 6.082490 6.126088 7.404668 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926460 13.246265 13.629289 12.750289 11.375250 33 H 11.061268 12.185208 12.180826 11.044559 9.796881 34 H 7.023997 8.288329 8.698400 7.945640 6.617080 35 H 8.030793 8.852002 8.650809 7.577703 6.605771 36 H 6.242933 7.309317 7.307116 6.231986 4.945340 37 H 2.926786 4.257243 5.286567 5.303304 4.303149 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870289 3.394531 2.146827 1.083420 42 H 8.608555 9.725865 9.766359 8.692714 7.427714 43 H 8.476809 9.696866 9.971520 9.082792 7.770698 31 32 33 34 35 31 C 0.000000 32 H 15.040191 0.000000 33 H 13.469693 4.162744 0.000000 34 H 10.088069 5.528117 6.065069 0.000000 35 H 9.758387 8.079823 7.050432 4.189703 0.000000 36 H 8.624425 6.893198 4.890310 3.982104 5.083979 37 H 6.627249 9.743406 9.777976 5.035211 7.434720 38 H 4.584660 11.783582 11.266714 6.958244 8.471074 39 H 2.673483 14.059869 13.158228 9.092081 9.804575 40 H 2.675253 13.221532 11.231801 8.530897 7.677551 41 H 4.599849 10.745061 8.923134 6.177899 5.856027 42 H 11.072842 5.192955 2.573867 4.775419 6.225490 43 H 11.332189 4.806725 3.537314 4.764084 7.298527 36 37 38 39 40 36 H 0.000000 37 H 5.548873 0.000000 38 H 6.584402 2.284646 0.000000 39 H 8.301337 4.713439 2.456808 0.000000 40 H 6.560913 6.321023 4.954261 4.298536 0.000000 41 H 4.160431 4.771177 4.292827 4.954337 2.479759 42 H 2.499285 7.500289 8.826219 10.684090 8.967481 43 H 3.207742 6.965539 8.488083 10.552091 9.535209 41 42 43 41 H 0.000000 42 H 6.627362 0.000000 43 H 7.165546 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237881 0.0641715 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883159292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542324458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000025 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2357. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2422 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001305 -0.000000106 0.000000163 2 9 -0.000000323 -0.000001928 -0.000000007 3 9 -0.000001361 0.000000727 0.000000014 4 8 0.000000925 0.000000340 0.000000244 5 1 0.000001112 0.000000355 0.000000031 6 7 -0.000000145 0.000001215 0.000000026 7 7 0.000000695 0.000001049 0.000000138 8 7 0.000000110 0.000001094 -0.000000062 9 7 0.000000134 -0.000000032 -0.000000036 10 7 -0.000000794 -0.000000804 -0.000000093 11 6 0.000000699 0.000000908 -0.000000049 12 6 -0.000000100 0.000001315 0.000000022 13 6 0.000000230 0.000001334 0.000000006 14 6 0.000000493 0.000000261 0.000000002 15 6 -0.000000450 0.000000458 0.000000105 16 6 0.000000069 -0.000000772 0.000000055 17 6 -0.000000556 -0.000001161 0.000000033 18 6 -0.000001253 -0.000001291 -0.000000155 19 6 -0.000000873 -0.000000538 -0.000000158 20 6 -0.000001094 0.000000256 -0.000000447 21 6 -0.000000077 0.000000369 -0.000000025 22 6 0.000000326 0.000000028 -0.000000029 23 6 0.000001256 -0.000000428 0.000000262 24 6 0.000000297 -0.000000303 -0.000000036 25 6 0.000000330 -0.000000355 0.000000060 26 6 0.000000598 -0.000000532 0.000000116 27 6 0.000000519 -0.000000620 0.000000091 28 6 -0.000000320 -0.000000646 0.000000019 29 6 -0.000000849 -0.000000470 -0.000000029 30 6 -0.000000398 -0.000000346 -0.000000045 31 6 -0.000000576 -0.000000744 -0.000000076 32 1 0.000000832 0.000000668 0.000000016 33 1 -0.000000700 0.000001649 -0.000000178 34 1 0.000000460 -0.000000868 0.000000100 35 1 -0.000001655 -0.000001360 -0.000000128 36 1 -0.000000446 0.000000882 -0.000000081 37 1 0.000001570 -0.000000772 0.000000203 38 1 0.000001211 -0.000000720 0.000000182 39 1 0.000000758 -0.000000884 0.000000135 40 1 -0.000001336 -0.000000267 -0.000000171 41 1 -0.000000874 -0.000000090 -0.000000154 42 1 -0.000000310 0.000001515 -0.000000081 43 1 0.000000560 0.000001614 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000102 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 20 29 DE= 9.55D-12 DEPred=-4.97D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00243 0.00451 0.00953 0.01188 Eigenvalues --- 0.01376 0.01549 0.01585 0.01623 0.01798 Eigenvalues --- 0.01865 0.01890 0.01998 0.02056 0.02092 Eigenvalues --- 0.02104 0.02151 0.02159 0.02190 0.02198 Eigenvalues --- 0.02212 0.02222 0.02237 0.02357 0.02379 Eigenvalues --- 0.02467 0.02471 0.02521 0.02543 0.02615 Eigenvalues --- 0.02927 0.03515 0.04474 0.05048 0.05334 Eigenvalues --- 0.05656 0.05813 0.06366 0.06446 0.07092 Eigenvalues --- 0.07980 0.08868 0.09225 0.10377 0.12040 Eigenvalues --- 0.13074 0.15050 0.15817 0.15844 0.15970 Eigenvalues --- 0.15994 0.16001 0.16002 0.16008 0.16137 Eigenvalues --- 0.16685 0.17220 0.18509 0.20033 0.21031 Eigenvalues --- 0.22000 0.22538 0.22740 0.22926 0.23735 Eigenvalues --- 0.23860 0.23964 0.24303 0.24591 0.24864 Eigenvalues --- 0.24944 0.25070 0.25961 0.26222 0.27591 Eigenvalues --- 0.29338 0.29837 0.30627 0.31294 0.32795 Eigenvalues --- 0.33158 0.33415 0.34338 0.34734 0.34989 Eigenvalues --- 0.35073 0.35237 0.35284 0.35378 0.35408 Eigenvalues --- 0.35431 0.35503 0.35624 0.35764 0.35863 Eigenvalues --- 0.35987 0.36260 0.36891 0.39247 0.40573 Eigenvalues --- 0.42087 0.42542 0.44656 0.45792 0.46172 Eigenvalues --- 0.46473 0.47217 0.48018 0.49117 0.49840 Eigenvalues --- 0.50572 0.51258 0.51691 0.52934 0.53618 Eigenvalues --- 0.54358 0.56581 0.57053 0.58271 0.60354 Eigenvalues --- 0.64347 0.67040 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.92387975D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52063 0.47937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 -0.00000 0.00000 -0.00000 2.80357 R24 2.78430 0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 0.00000 2.04469 R28 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 -0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 -0.00000 0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 -0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 -0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 0.00000 2.12350 A12 1.92798 0.00000 -0.00000 0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 -0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 -0.00000 0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 0.00000 1.90892 A21 1.97377 -0.00000 -0.00000 0.00000 -0.00000 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0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 0.00000 -0.00000 -0.00723 D96 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 -0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 0.00000 -0.00000 0.00000 0.00000 3.13364 D104 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 -0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000020 0.000004 NO Predicted change in Energy=-3.276094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669539 5.269936 7.278483 2 9 0 -1.115091 8.032182 3.889946 3 9 0 3.891400 9.710684 3.949323 4 8 0 3.114490 5.648252 4.846612 5 1 0 3.310404 5.419888 3.916279 6 7 0 5.280776 7.424239 0.936320 7 7 0 4.419072 6.009494 2.463444 8 7 0 4.982854 7.078441 3.075655 9 7 0 2.048236 7.513496 8.466227 10 7 0 -0.476335 9.384207 15.405907 11 6 0 4.621285 6.267855 1.183432 12 6 0 5.485251 7.908094 2.148361 13 6 0 4.947655 7.189136 4.523472 14 6 0 3.542154 6.942831 5.040572 15 6 0 2.431913 8.037998 4.930411 16 6 0 1.069212 7.566253 4.581802 17 6 0 0.118707 8.445164 4.213967 18 6 0 0.358894 9.865665 4.401124 19 6 0 1.646211 10.254503 4.347262 20 6 0 2.669000 9.406421 4.438399 21 6 0 3.080876 7.565705 6.292466 22 6 0 2.302060 6.892514 7.351519 23 6 0 1.021359 5.485243 8.851880 24 6 0 1.322208 6.728953 9.333536 25 6 0 0.937312 7.281652 10.646636 26 6 0 0.398973 6.469726 11.652093 27 6 0 0.031702 7.005748 12.875775 28 6 0 0.204938 8.373569 13.114549 29 6 0 0.748828 9.193455 12.120349 30 6 0 1.110808 8.647277 10.898948 31 6 0 -0.171889 8.933108 14.382050 32 1 0 4.280399 5.596794 0.408747 33 1 0 5.976147 8.836706 2.397678 34 1 0 0.844814 6.509509 4.642387 35 1 0 -0.460557 10.489133 4.752852 36 1 0 3.714594 8.343877 6.705534 37 1 0 0.453289 4.697140 9.323774 38 1 0 0.273853 5.404870 11.488616 39 1 0 -0.383108 6.370469 13.650080 40 1 0 0.883734 10.252677 12.308074 41 1 0 1.533080 9.275187 10.123567 42 1 0 5.318205 8.173780 4.796101 43 1 0 5.597744 6.424166 4.956789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183276 0.000000 3 F 5.978312 5.280705 0.000000 4 O 2.853945 4.948504 4.232265 0.000000 5 H 3.744241 5.139044 4.330079 0.977780 0.000000 6 N 7.609539 7.071112 4.029439 4.810126 4.096334 7 N 5.593879 6.062437 4.023069 2.740789 1.920289 8 N 5.649116 6.225562 2.980481 2.944913 2.500908 9 N 2.566653 5.587309 5.350450 4.209233 5.165103 10 N 9.358794 11.612638 12.265278 11.762232 12.730546 11 C 6.845312 6.583622 4.476154 4.009144 3.147366 12 C 6.916479 6.827373 3.005520 4.243577 3.747888 13 C 4.692489 6.153777 2.793479 2.416451 2.485863 14 C 3.363556 4.919406 2.995631 1.377117 1.907119 15 C 3.709018 3.696463 2.427039 2.486728 2.941889 16 C 3.592430 2.338148 3.600467 2.816383 3.173759 17 C 4.677436 1.340821 3.988081 4.147008 4.407703 18 C 5.578325 2.407405 3.564652 5.057504 5.358304 19 C 5.782604 3.573883 2.344135 4.860323 5.131159 20 C 5.116200 4.063087 1.351309 3.806433 4.071419 21 C 2.869608 4.857555 3.278446 2.401717 3.209903 22 C 1.743036 4.995823 4.695000 2.912522 3.871209 23 C 1.715247 5.972613 7.080011 4.522161 5.440970 24 C 2.544133 6.105039 6.669424 4.951027 5.917199 25 C 3.990941 7.101303 7.712382 6.406901 7.375327 26 C 4.709809 8.061302 9.057237 7.373155 8.331951 27 C 6.084837 9.116679 10.094330 8.707114 9.671474 28 C 6.770322 9.324823 9.968915 9.178868 10.147725 29 C 6.299633 8.518350 8.769775 8.430425 9.386600 30 C 4.982608 7.379640 7.560412 7.045542 8.000746 31 C 8.201850 10.572869 11.223045 10.607315 11.575899 32 H 7.356405 6.867399 5.441607 4.588752 3.643483 33 H 7.422329 7.291075 2.741825 4.934835 4.592057 34 H 3.027493 2.593440 4.473203 2.436165 2.791709 35 H 6.177065 2.685076 4.493459 6.018628 6.373166 36 H 3.736259 5.599156 3.081578 3.328979 4.061161 37 H 2.447565 6.565730 8.114244 5.294486 6.158447 38 H 4.437495 8.159149 9.405723 7.228047 8.158502 39 H 6.783936 9.927603 11.114547 9.500307 10.454306 40 H 7.123340 8.932569 8.899918 9.047121 9.983326 41 H 4.914790 6.885921 6.623642 6.595587 7.520149 42 H 5.282735 6.498343 2.261610 3.352193 3.519841 43 H 4.706730 6.984699 3.837681 2.603984 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626937 6.153009 0.000000 10 N 15.695693 14.242931 13.680440 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426477 12 C 1.320973 2.200158 1.341865 7.203069 14.611022 13 C 3.610250 2.432010 1.452469 4.904809 12.355784 14 C 4.483241 2.877794 2.440268 3.780550 11.381948 15 C 4.944238 3.761590 3.296691 3.595039 10.954734 16 C 5.571982 4.258228 4.221734 4.006249 11.083994 17 C 6.199373 5.243087 5.179152 4.761597 11.247017 18 C 6.495411 5.925345 5.559361 4.991156 11.046930 19 C 5.731927 5.409033 4.778864 4.963932 11.294080 20 C 4.797393 4.301432 3.553939 4.493541 11.409639 21 C 5.792053 4.344418 3.768662 2.407137 9.950654 22 C 7.092972 5.399513 5.050172 1.301007 8.877004 23 C 9.195566 7.254751 7.183070 2.305865 7.771762 24 C 9.309507 7.570096 7.258343 1.376535 6.867229 25 C 10.638433 8.983634 8.586469 2.458066 5.391642 26 C 11.814013 10.040134 9.743602 3.736210 4.832338 27 C 13.049081 11.342759 10.980052 4.875278 3.509521 28 C 13.227798 11.695889 11.193088 5.073891 2.595351 29 C 12.196360 10.810371 10.208170 4.226504 3.511738 30 C 10.869150 9.437174 8.868929 2.842950 4.834746 31 C 14.587526 13.102581 12.563667 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182888 33 H 2.148062 3.228303 2.130206 7.348922 14.530943 34 H 5.852301 4.215819 4.461133 4.132550 11.218855 35 H 7.544693 7.008519 6.639016 5.379370 10.710215 36 H 6.048346 4.892950 4.047941 2.562484 9.713016 37 H 10.054407 8.032051 8.076295 3.348298 7.734671 38 H 11.853189 9.949982 9.785368 4.090180 5.634100 39 H 13.958142 12.179166 11.879109 5.838688 3.489160 40 H 12.516023 11.288045 10.588490 4.859935 3.492936 41 H 10.093402 8.813126 8.148601 2.472998 5.652676 42 H 3.932064 3.306640 2.066921 4.959687 12.149478 43 H 4.155092 2.788905 2.084425 5.108992 12.443487 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615556 1.517726 0.000000 15 C 4.686856 4.132742 2.686098 1.563381 0.000000 16 C 5.084485 5.053701 3.897171 2.591248 1.483585 17 C 5.847909 5.775376 4.999214 3.828873 2.455606 18 C 6.439392 5.931826 5.313709 4.368638 2.813880 19 C 5.895274 5.007897 4.508554 3.878459 2.422867 20 C 4.925122 3.926898 3.180544 2.682216 1.473387 21 C 5.491767 4.803317 2.599232 1.472408 1.580951 22 C 6.619237 6.183604 3.883942 2.623135 2.681558 23 C 8.507470 8.410333 6.087213 4.796357 4.887140 24 C 8.804585 8.387374 6.040889 4.837710 4.725732 25 C 10.205473 9.659030 7.320146 6.190957 5.956602 26 C 11.289887 10.874744 8.486772 7.335913 7.195368 27 C 12.582514 12.067843 9.693358 8.585898 8.363932 28 C 12.895337 12.180134 9.884475 8.852860 8.488353 29 C 11.965418 11.114243 8.908422 7.936701 7.474159 30 C 10.600772 9.810959 7.582497 6.567887 6.143287 31 C 14.292712 13.517286 11.244675 10.247854 9.844515 32 H 1.080122 3.133693 4.462258 4.879614 5.460937 33 H 3.147863 1.079564 2.879459 4.061524 4.428800 34 H 5.126841 5.450675 4.160449 2.760789 2.222188 35 H 7.508999 6.985540 6.339665 5.355439 3.795520 36 H 5.968716 4.908458 2.759576 2.182833 2.211310 37 H 9.279252 9.333671 7.032231 5.738469 5.863268 38 H 11.217920 10.984769 8.575620 7.390831 7.389224 39 H 13.433980 13.003518 10.601048 9.479394 9.313303 40 H 12.393779 11.396964 9.300578 8.416582 7.856944 41 H 9.925074 9.005138 6.882732 5.942483 5.413632 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900786 3.178359 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723983 4.034374 3.615483 2.644890 22 C 3.105667 4.125770 4.617396 4.556168 3.865312 23 C 4.750417 5.575496 6.279824 6.589982 6.129370 24 C 4.831568 5.532068 5.924156 6.115342 5.739778 25 C 6.072940 6.588103 6.783664 7.001606 6.786427 26 C 7.186140 7.701079 8.006907 8.321100 8.112619 27 C 8.377385 8.781025 8.950189 9.268041 9.160125 28 C 8.614319 8.901287 8.841596 9.081877 9.078214 29 C 7.718816 7.966672 7.758244 7.896328 7.921160 30 C 6.409109 6.761219 6.653688 6.767158 6.689018 31 C 9.972637 10.183931 10.038440 10.283411 10.352337 32 H 5.621822 6.317642 7.038504 6.644178 5.774769 33 H 5.519281 6.145064 6.051949 4.955741 3.927638 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088082 2.158246 3.326450 36 H 3.480371 4.375908 4.345902 3.672893 2.713332 37 H 5.576510 6.345845 7.138280 7.554668 7.138178 38 H 7.280676 7.885934 8.374871 8.740780 8.453088 39 H 9.261360 9.674523 9.915147 10.283301 10.167961 40 H 8.182087 8.328681 7.933794 7.997243 8.113884 41 H 5.817799 6.132924 5.871434 5.859826 5.799024 42 H 4.297552 5.239018 5.254831 4.244338 2.943747 43 H 4.685358 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271898 2.796292 29 C 6.484770 5.518025 4.950556 3.764155 2.421228 30 C 5.125490 4.133102 3.767884 2.484989 1.399533 31 C 8.825624 7.727407 6.625284 5.707725 4.232133 32 H 6.319305 7.334494 9.050983 9.470192 10.900888 33 H 5.016713 6.466787 8.799940 8.614400 9.790473 34 H 2.972924 3.099944 4.335911 4.720481 6.054401 35 H 4.843407 5.226929 6.636040 6.188689 6.854098 36 H 1.085254 2.125795 4.475724 3.903573 4.936993 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288764 4.841723 2.741824 2.737994 2.161347 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945127 6.153843 5.890046 4.632145 3.404443 41 H 4.471615 3.735333 4.030226 2.674308 2.145395 42 H 2.759439 4.155590 6.491568 6.216416 7.363211 43 H 3.069490 4.100685 6.082484 6.126093 7.404679 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926455 13.246259 13.629280 12.750278 11.375240 33 H 11.061269 12.185210 12.180832 11.044567 9.796887 34 H 7.023983 8.288310 8.698373 7.945609 6.617051 35 H 8.030813 8.852015 8.650808 7.577692 6.605765 36 H 6.242935 7.309320 7.307123 6.231996 4.945349 37 H 2.926786 4.257243 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608558 9.725870 9.766370 8.692730 7.427727 43 H 8.476815 9.696876 9.971539 9.082816 7.770719 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469699 4.162744 0.000000 34 H 10.088040 5.528110 6.065075 0.000000 35 H 9.758381 8.079783 7.050426 4.189702 0.000000 36 H 8.624433 6.893194 4.890309 3.982100 5.083992 37 H 6.627249 9.743401 9.777974 5.035212 7.434758 38 H 4.584660 11.783579 11.266712 6.958238 8.471104 39 H 2.673483 14.059864 13.158229 9.092066 9.804594 40 H 2.675253 13.221519 11.231811 8.530860 7.677527 41 H 4.599849 10.745049 8.923143 6.177866 5.856009 42 H 11.072855 5.192955 2.573867 4.775422 6.225498 43 H 11.332211 4.806728 3.537313 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584401 2.284648 0.000000 39 H 8.301339 4.713440 2.456809 0.000000 40 H 6.560925 6.321022 4.954261 4.298536 0.000000 41 H 4.160444 4.771177 4.292827 4.954337 2.479759 42 H 2.499287 7.500284 8.826217 10.684093 8.967501 43 H 3.207749 6.965529 8.488083 10.552099 9.535239 41 42 43 41 H 0.000000 42 H 6.627380 0.000000 43 H 7.165572 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887124305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546289378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000013 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2336 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2495. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001108 -0.000000220 0.000000128 2 9 -0.000000278 -0.000001890 0.000000014 3 9 -0.000001168 0.000000658 -0.000000179 4 8 0.000000999 0.000000341 0.000000105 5 1 0.000001067 0.000000410 0.000000122 6 7 0.000000115 0.000001189 -0.000000033 7 7 0.000000777 0.000000887 0.000000099 8 7 0.000000099 0.000001217 -0.000000067 9 7 0.000000148 0.000000002 0.000000113 10 7 -0.000000711 -0.000000864 -0.000000122 11 6 0.000000573 0.000000860 0.000000067 12 6 -0.000000330 0.000001461 -0.000000032 13 6 0.000000163 0.000001272 -0.000000052 14 6 0.000000355 0.000000571 -0.000000011 15 6 -0.000000246 0.000000017 0.000000040 16 6 -0.000000021 -0.000000708 -0.000000012 17 6 -0.000000527 -0.000001297 -0.000000025 18 6 -0.000001188 -0.000000996 -0.000000110 19 6 -0.000001385 -0.000000558 -0.000000155 20 6 -0.000000976 0.000000205 -0.000000155 21 6 -0.000000035 0.000000468 -0.000000061 22 6 0.000000372 0.000000079 0.000000052 23 6 0.000001093 -0.000000401 0.000000161 24 6 0.000000465 -0.000000303 0.000000067 25 6 0.000000209 -0.000000402 0.000000018 26 6 0.000000641 -0.000000577 0.000000022 27 6 0.000000362 -0.000000920 -0.000000004 28 6 -0.000000251 -0.000000666 -0.000000119 29 6 -0.000000598 -0.000000299 -0.000000227 30 6 -0.000000450 -0.000000349 -0.000000089 31 6 -0.000000718 -0.000000527 0.000000328 32 1 0.000000953 0.000000640 0.000000080 33 1 -0.000000752 0.000001690 -0.000000150 34 1 0.000000512 -0.000000850 0.000000062 35 1 -0.000001551 -0.000001486 -0.000000093 36 1 -0.000000398 0.000000806 -0.000000066 37 1 0.000001533 -0.000000707 0.000000191 38 1 0.000001152 -0.000000653 0.000000172 39 1 0.000000696 -0.000000880 0.000000158 40 1 -0.000001233 -0.000000272 -0.000000101 41 1 -0.000000797 -0.000000118 -0.000000074 42 1 -0.000000343 0.000001513 -0.000000086 43 1 0.000000565 0.000001657 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000091 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 20 30 DE= -9.09D-12 DEPred=-3.28D-11 R= 2.78D-01 Trust test= 2.78D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00270 0.00579 0.00956 0.01272 Eigenvalues --- 0.01359 0.01543 0.01577 0.01652 0.01800 Eigenvalues --- 0.01863 0.01891 0.01978 0.02054 0.02095 Eigenvalues --- 0.02104 0.02152 0.02159 0.02188 0.02201 Eigenvalues --- 0.02212 0.02223 0.02241 0.02352 0.02385 Eigenvalues --- 0.02439 0.02471 0.02520 0.02536 0.02615 Eigenvalues --- 0.02871 0.03523 0.04541 0.05087 0.05344 Eigenvalues --- 0.05658 0.05806 0.06359 0.06459 0.07117 Eigenvalues --- 0.07980 0.08889 0.09217 0.10453 0.11903 Eigenvalues --- 0.13028 0.15077 0.15827 0.15860 0.15971 Eigenvalues --- 0.15996 0.16001 0.16004 0.16008 0.16134 Eigenvalues --- 0.16756 0.17231 0.18489 0.19988 0.20969 Eigenvalues --- 0.22002 0.22524 0.22786 0.22942 0.23769 Eigenvalues --- 0.23874 0.24054 0.24265 0.24607 0.24881 Eigenvalues --- 0.24967 0.25103 0.25965 0.26145 0.27517 Eigenvalues --- 0.29366 0.29827 0.30603 0.31230 0.32795 Eigenvalues --- 0.33223 0.33403 0.34339 0.34818 0.34992 Eigenvalues --- 0.35083 0.35257 0.35285 0.35377 0.35406 Eigenvalues --- 0.35430 0.35510 0.35627 0.35766 0.35878 Eigenvalues --- 0.35992 0.36283 0.36904 0.39709 0.40354 Eigenvalues --- 0.42063 0.42539 0.44567 0.45794 0.46183 Eigenvalues --- 0.46535 0.47267 0.48017 0.48999 0.49901 Eigenvalues --- 0.50507 0.51285 0.51760 0.53034 0.53683 Eigenvalues --- 0.54336 0.56548 0.57116 0.58256 0.60339 Eigenvalues --- 0.64340 0.67095 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.93351722D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21094152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00001 -0.00001 2.95435 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54326 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88686 A17 1.90424 -0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97378 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 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1.24045 -0.00000 0.00000 -0.00004 -0.00004 1.24040 D78 -1.91562 -0.00000 0.00000 -0.00004 -0.00004 -1.91566 D79 -2.70083 -0.00000 0.00000 -0.00004 -0.00004 -2.70087 D80 0.42628 -0.00000 0.00000 -0.00004 -0.00004 0.42625 D81 0.00954 0.00000 0.00000 0.00000 0.00000 0.00954 D82 3.14012 0.00000 0.00000 0.00001 0.00001 3.14012 D83 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D85 -2.95314 -0.00000 0.00000 -0.00001 -0.00001 -2.95316 D86 0.18917 -0.00000 0.00000 -0.00002 -0.00002 0.18915 D87 0.19992 -0.00000 0.00000 -0.00002 -0.00002 0.19990 D88 -2.94095 -0.00000 0.00000 -0.00002 -0.00002 -2.94097 D89 -3.13176 -0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02304 -0.00000 0.00000 -0.00000 -0.00000 0.02303 D91 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 0.00000 0.00000 0.00001 0.00001 3.13367 D94 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000049 0.000004 NO Predicted change in Energy=-5.076696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669468 5.269965 7.278456 2 9 0 -1.115113 8.032147 3.889913 3 9 0 3.891354 9.710687 3.949273 4 8 0 3.114498 5.648257 4.846615 5 1 0 3.310424 5.419888 3.916285 6 7 0 5.280848 7.424219 0.936342 7 7 0 4.419118 6.009490 2.463466 8 7 0 4.982873 7.078452 3.075675 9 7 0 2.048213 7.513505 8.466220 10 7 0 -0.476231 9.384182 15.405955 11 6 0 4.621360 6.267833 1.183455 12 6 0 5.485286 7.908095 2.148381 13 6 0 4.947646 7.189166 4.523490 14 6 0 3.542141 6.942844 5.040569 15 6 0 2.431890 8.037992 4.930385 16 6 0 1.069195 7.566233 4.581765 17 6 0 0.118680 8.445138 4.213941 18 6 0 0.358853 9.865641 4.401112 19 6 0 1.646167 10.254488 4.347248 20 6 0 2.668964 9.406417 4.438370 21 6 0 3.080840 7.565720 6.292454 22 6 0 2.302020 6.892530 7.351504 23 6 0 1.021296 5.485269 8.851856 24 6 0 1.322174 6.728968 9.333524 25 6 0 0.937300 7.281659 10.646634 26 6 0 0.398938 6.469735 11.652081 27 6 0 0.031694 7.005750 12.875775 28 6 0 0.204984 8.373560 13.114572 29 6 0 0.748898 9.193443 12.120382 30 6 0 1.110849 8.647273 10.898970 31 6 0 -0.171811 8.933090 14.382087 32 1 0 4.280501 5.596757 0.408772 33 1 0 5.976167 8.836716 2.397696 34 1 0 0.844812 6.509485 4.642335 35 1 0 -0.460601 10.489097 4.752851 36 1 0 3.714544 8.343902 6.705525 37 1 0 0.453213 4.697173 9.323745 38 1 0 0.273778 5.404887 11.488586 39 1 0 -0.383135 6.370472 13.650071 40 1 0 0.883846 10.252657 12.308126 41 1 0 1.533140 9.275180 10.123597 42 1 0 5.318172 8.173821 4.796111 43 1 0 5.597744 6.424215 4.956828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183219 0.000000 3 F 5.978315 5.280694 0.000000 4 O 2.853956 4.948516 4.232265 0.000000 5 H 3.744250 5.139063 4.330071 0.977779 0.000000 6 N 7.609552 7.071172 4.029439 4.810130 4.096337 7 N 5.593889 6.062474 4.023060 2.740788 1.920290 8 N 5.649128 6.225588 2.980477 2.944913 2.500909 9 N 2.566653 5.587325 5.350476 4.209235 5.165106 10 N 9.358796 11.612725 12.265316 11.762233 12.730550 11 C 6.845323 6.583680 4.476147 4.009146 3.147368 12 C 6.916493 6.827415 3.005523 4.243580 3.747891 13 C 4.692507 6.153786 2.793482 2.416453 2.485868 14 C 3.363564 4.919410 2.995635 1.377117 1.907119 15 C 3.709002 3.696464 2.427040 2.486725 2.941885 16 C 3.592397 2.338148 3.600459 2.816388 3.173762 17 C 4.677383 1.340821 3.988074 4.147016 4.407716 18 C 5.578266 2.407406 3.564651 5.057507 5.358316 19 C 5.782560 3.573880 2.344136 4.860322 5.131164 20 C 5.116182 4.063085 1.351308 3.806433 4.071419 21 C 2.869610 4.857548 3.278463 2.401718 3.209904 22 C 1.743036 4.995811 4.695015 2.912526 3.871212 23 C 1.715247 5.972580 7.080022 4.522170 5.440978 24 C 2.544133 6.105043 6.669445 4.951032 5.917205 25 C 3.990941 7.101332 7.712410 6.406904 7.375331 26 C 4.709808 8.061311 9.057262 7.373158 8.331954 27 C 6.084836 9.116708 10.094360 8.707116 9.671478 28 C 6.770323 9.324888 9.968949 9.178870 10.147730 29 C 6.299634 8.518437 8.769812 8.430427 9.386605 30 C 4.982608 7.379712 7.560446 7.045545 8.000751 31 C 8.201851 10.572947 11.223082 10.607317 11.575904 32 H 7.356415 6.867468 5.441599 4.588754 3.643484 33 H 7.422344 7.291111 2.741835 4.934838 4.592060 34 H 3.027474 2.593441 4.473192 2.436169 2.791705 35 H 6.176990 2.685080 4.493460 6.018626 6.373174 36 H 3.736265 5.599147 3.081605 3.328980 4.061161 37 H 2.447565 6.565686 8.114252 5.294496 6.158457 38 H 4.437494 8.159126 9.405744 7.228049 8.158504 39 H 6.783935 9.927620 11.114575 9.500309 10.454309 40 H 7.123342 8.932682 8.899958 9.047124 9.983332 41 H 4.914791 6.886014 6.623679 6.595590 7.520156 42 H 5.282751 6.498340 2.261614 3.352194 3.519843 43 H 4.706761 6.984711 3.837685 2.603991 2.706148 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194936 6.626938 6.153006 0.000000 10 N 15.695704 14.242928 13.680425 7.617885 0.000000 11 C 1.353964 1.321390 2.090046 7.823775 15.426489 12 C 1.320973 2.200158 1.341864 7.203074 14.611016 13 C 3.610250 2.432011 1.452469 4.904797 12.355751 14 C 4.483248 2.877794 2.440269 3.780550 11.381944 15 C 4.944255 3.761592 3.296692 3.595056 10.954769 16 C 5.572010 4.258241 4.221743 4.006276 11.084059 17 C 6.199428 5.243119 5.179175 4.761609 11.247084 18 C 6.495476 5.925379 5.559385 4.991151 11.046978 19 C 5.731981 5.409057 4.778882 4.963927 11.294114 20 C 4.797421 4.301441 3.553946 4.493553 11.409674 21 C 5.792063 4.344420 3.768664 2.407136 9.950651 22 C 7.092984 5.399516 5.050174 1.301007 8.877003 23 C 9.195579 7.254759 7.183077 2.305865 7.771764 24 C 9.309519 7.570100 7.258343 1.376535 6.867229 25 C 10.638445 8.983636 8.586465 2.458065 5.391642 26 C 11.814023 10.040135 9.743600 3.736211 4.832338 27 C 13.049092 11.342759 10.980046 4.875278 3.509521 28 C 13.227809 11.695888 11.193077 5.073890 2.595351 29 C 12.196372 10.810370 10.208157 4.226502 3.511739 30 C 10.869163 9.437174 8.868918 2.842948 4.834747 31 C 14.587537 13.102579 12.563654 6.476203 1.159509 32 H 2.149103 2.100317 3.130674 8.577850 16.182910 33 H 2.148062 3.228303 2.130206 7.348925 14.530931 34 H 5.852311 4.215819 4.461132 4.132593 11.218937 35 H 7.544764 7.008553 6.639038 5.379350 10.710261 36 H 6.048355 4.892951 4.047942 2.562473 9.712994 37 H 10.054421 8.032061 8.076305 3.348298 7.734675 38 H 11.853198 9.949983 9.785370 4.090181 5.634100 39 H 13.958151 12.179165 11.879105 5.838689 3.489161 40 H 12.516036 11.288044 10.588472 4.859932 3.492936 41 H 10.093416 8.813127 8.148588 2.472994 5.652677 42 H 3.932062 3.306639 2.066920 4.959672 12.149439 43 H 4.155086 2.788909 2.084426 5.108968 12.443425 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061734 3.615561 1.517726 0.000000 15 C 4.686867 4.132753 2.686093 1.563376 0.000000 16 C 5.084509 5.053720 3.897173 2.591250 1.483587 17 C 5.847959 5.775414 4.999220 3.828875 2.455606 18 C 6.439449 5.931872 5.313710 4.368634 2.813879 19 C 5.895318 5.007935 4.508551 3.878454 2.422864 20 C 4.925142 3.926918 3.180540 2.682214 1.473387 21 C 5.491774 4.803325 2.599230 1.472409 1.580952 22 C 6.619246 6.183611 3.883941 2.623137 2.681561 23 C 8.507482 8.410344 6.087220 4.796362 4.887137 24 C 8.804596 8.387380 6.040883 4.837712 4.725744 25 C 10.205484 9.659033 7.320132 6.190957 5.956622 26 C 11.289895 10.874748 8.486762 7.335914 7.195382 27 C 12.582523 12.067845 9.693342 8.585897 8.363952 28 C 12.895348 12.180131 9.884449 8.852857 8.488383 29 C 11.965431 11.114239 8.908389 7.936697 7.474196 30 C 10.600785 9.810958 7.582469 6.567885 6.143320 31 C 14.292724 13.517282 11.244645 10.247851 9.844548 32 H 1.080122 3.133693 4.462259 4.879618 5.460950 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126847 5.450681 4.160450 2.760792 2.222189 35 H 7.509060 6.985586 6.339660 5.355430 3.795516 36 H 5.968721 4.908464 2.759571 2.182834 2.211313 37 H 9.279264 9.333683 7.032241 5.738476 5.863263 38 H 11.217926 10.984776 8.575620 7.390834 7.389228 39 H 13.433987 13.003520 10.601036 9.479394 9.313319 40 H 12.393794 11.396957 9.300538 8.416577 7.856987 41 H 9.925089 9.005136 6.882697 5.942479 5.413672 42 H 4.143624 2.666274 1.086811 2.174708 2.892594 43 H 3.900785 3.178352 1.093416 2.121672 3.553533 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452772 0.000000 19 C 2.759458 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640676 3.723974 4.034355 3.615466 2.644888 22 C 3.105670 4.125756 4.617369 4.556146 3.865310 23 C 4.750409 5.575464 6.279778 6.589948 6.129361 24 C 4.831587 5.532068 5.924137 6.115327 5.739783 25 C 6.072975 6.588123 6.783665 7.001606 6.786442 26 C 7.186162 7.701084 8.006893 8.321089 8.112628 27 C 8.377419 8.781046 8.950191 9.268042 9.160141 28 C 8.614374 8.901337 8.841627 9.081898 9.078241 29 C 7.718883 7.966741 7.758293 7.896362 7.921195 30 C 6.409170 6.761277 6.653726 6.767183 6.689048 31 C 9.972698 10.183991 10.038481 10.283440 10.352369 32 H 5.621849 6.317700 7.038571 6.644229 5.774792 33 H 5.519298 6.145098 6.051990 4.955778 3.927658 34 H 1.082004 2.111288 3.399724 3.841132 3.429482 35 H 3.303434 2.191749 1.088082 2.158246 3.326451 36 H 3.480373 4.375898 4.345880 3.672874 2.713331 37 H 5.576497 6.345806 7.138227 7.554629 7.138166 38 H 7.280679 7.885914 8.374834 8.740755 8.453088 39 H 9.261387 9.674534 9.915139 10.283296 10.167974 40 H 8.182168 8.328772 7.933868 7.997294 8.113927 41 H 5.817874 6.133002 5.871493 5.859867 5.799063 42 H 4.297547 5.239012 5.254819 4.244323 2.943734 43 H 4.685363 5.886947 6.292710 5.536925 4.211896 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217038 1.367230 0.000000 25 C 4.861516 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721804 3.032781 2.509038 1.399992 27 C 7.276741 5.973673 4.413966 3.780143 2.421841 28 C 7.447445 6.309038 5.213380 4.271899 2.796292 29 C 6.484765 5.518024 4.950558 3.764155 2.421229 30 C 5.125486 4.133101 3.767885 2.484989 1.399533 31 C 8.825621 7.727407 6.625286 5.707725 4.232134 32 H 6.319313 7.334503 9.050995 9.470206 10.900904 33 H 5.016721 6.466794 8.799950 8.614405 9.790473 34 H 2.972936 3.099964 4.335924 4.720520 6.054454 35 H 4.843378 5.226889 6.635974 6.188653 6.854084 36 H 1.085254 2.125793 4.475724 3.903566 4.936981 37 H 4.931704 3.482444 1.080043 2.209837 2.943458 38 H 6.288766 4.841724 2.741822 2.737994 2.161347 39 H 8.219626 6.866917 5.077290 4.655016 3.405061 40 H 6.945122 6.153842 5.890049 4.632145 3.404444 41 H 4.471609 3.735332 4.030228 2.674308 2.145395 42 H 2.759436 4.155588 6.491573 6.216407 7.363193 43 H 3.069484 4.100681 6.082494 6.126078 7.404649 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926467 13.246274 13.629300 12.750302 11.375262 33 H 11.061271 12.185209 12.180825 11.044556 9.796880 34 H 7.024025 8.288363 8.698445 7.945692 6.617128 35 H 8.030781 8.852002 8.650831 7.577738 6.605796 36 H 6.242929 7.309310 7.307104 6.231971 4.945325 37 H 2.926785 4.257243 5.286569 5.303306 4.303151 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725852 9.766339 8.692689 7.427692 43 H 8.476795 9.696845 9.971488 9.082755 7.770666 31 32 33 34 35 31 C 0.000000 32 H 15.040203 0.000000 33 H 13.469689 4.162744 0.000000 34 H 10.088119 5.528118 6.065082 0.000000 35 H 9.758418 8.079856 7.050468 4.189704 0.000000 36 H 8.624413 6.893200 4.890316 3.982110 5.083959 37 H 6.627252 9.743415 9.777985 5.035219 7.434683 38 H 4.584661 11.783587 11.266719 6.958259 8.471046 39 H 2.673483 14.059877 13.158230 9.092111 9.804570 40 H 2.675254 13.221546 11.231796 8.530955 7.677605 41 H 4.599849 10.745074 8.923132 6.177953 5.856066 42 H 11.072819 5.192954 2.573865 4.775418 6.225479 43 H 11.332153 4.806728 3.537304 4.764089 7.298521 36 37 38 39 40 36 H 0.000000 37 H 5.548873 0.000000 38 H 6.584402 2.284642 0.000000 39 H 8.301332 4.713439 2.456809 0.000000 40 H 6.560894 6.321026 4.954261 4.298536 0.000000 41 H 4.160411 4.771180 4.292826 4.954337 2.479759 42 H 2.499282 7.500292 8.826218 10.684080 8.967450 43 H 3.207737 6.965546 8.488080 10.552074 9.535165 41 42 43 41 H 0.000000 42 H 6.627335 0.000000 43 H 7.165508 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237868 0.0641713 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9874660394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9533825739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000030 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 644. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3344 2661. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001291 -0.000000044 0.000000084 2 9 -0.000000237 -0.000001867 0.000000011 3 9 -0.000001221 0.000000848 -0.000000022 4 8 0.000000876 0.000000518 0.000000435 5 1 0.000001215 0.000000358 0.000000002 6 7 -0.000000402 0.000001283 0.000000003 7 7 0.000000746 0.000001113 0.000000041 8 7 0.000000168 0.000001150 0.000000183 9 7 0.000000121 0.000000001 -0.000000124 10 7 -0.000000814 -0.000000829 -0.000000130 11 6 0.000000854 0.000000803 -0.000000142 12 6 -0.000000070 0.000001210 -0.000000063 13 6 0.000000273 0.000001370 -0.000000053 14 6 0.000000418 -0.000000249 -0.000000055 15 6 -0.000000292 0.000000726 0.000000247 16 6 0.000000186 -0.000000859 0.000000228 17 6 -0.000000686 -0.000001119 -0.000000023 18 6 -0.000001194 -0.000001171 -0.000000148 19 6 -0.000001073 -0.000000633 -0.000000220 20 6 -0.000001301 0.000000185 -0.000000352 21 6 -0.000000187 0.000000408 -0.000000367 22 6 0.000000413 0.000000038 0.000000079 23 6 0.000001306 -0.000000548 0.000000268 24 6 0.000000293 -0.000000303 0.000000000 25 6 0.000000339 -0.000000400 0.000000067 26 6 0.000000600 -0.000000518 0.000000192 27 6 0.000000550 -0.000000760 -0.000000003 28 6 -0.000000322 -0.000000598 0.000000017 29 6 -0.000000821 -0.000000474 -0.000000116 30 6 -0.000000390 -0.000000242 0.000000033 31 6 -0.000000567 -0.000000694 -0.000000048 32 1 0.000000813 0.000000705 0.000000046 33 1 -0.000000682 0.000001665 -0.000000168 34 1 0.000000443 -0.000000822 0.000000121 35 1 -0.000001629 -0.000001414 -0.000000174 36 1 -0.000000503 0.000000871 -0.000000072 37 1 0.000001570 -0.000000774 0.000000194 38 1 0.000001176 -0.000000690 0.000000211 39 1 0.000000742 -0.000000885 0.000000134 40 1 -0.000001356 -0.000000270 -0.000000172 41 1 -0.000000898 -0.000000091 -0.000000129 42 1 -0.000000258 0.000001416 -0.000000069 43 1 0.000000508 0.000001585 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 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 0.000000628 RMS 0.000000147 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 20 31 DE= 7.64D-11 DEPred=-5.08D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00247 0.00458 0.00944 0.01200 Eigenvalues --- 0.01374 0.01549 0.01587 0.01657 0.01806 Eigenvalues --- 0.01863 0.01894 0.01993 0.02048 0.02094 Eigenvalues --- 0.02104 0.02152 0.02159 0.02191 0.02202 Eigenvalues --- 0.02212 0.02223 0.02239 0.02355 0.02374 Eigenvalues --- 0.02473 0.02474 0.02525 0.02541 0.02619 Eigenvalues --- 0.02925 0.03517 0.04646 0.05081 0.05332 Eigenvalues --- 0.05659 0.05836 0.06404 0.06452 0.07108 Eigenvalues --- 0.08008 0.08907 0.09239 0.10415 0.12098 Eigenvalues --- 0.13085 0.15025 0.15804 0.15842 0.15974 Eigenvalues --- 0.15992 0.16000 0.16002 0.16007 0.16133 Eigenvalues --- 0.16688 0.17231 0.18539 0.20114 0.21012 Eigenvalues --- 0.22000 0.22552 0.22752 0.22921 0.23763 Eigenvalues --- 0.23881 0.23964 0.24321 0.24601 0.24918 Eigenvalues --- 0.24947 0.25088 0.25968 0.26247 0.27555 Eigenvalues --- 0.29509 0.29845 0.30675 0.31332 0.32763 Eigenvalues --- 0.33175 0.33452 0.34337 0.34717 0.34989 Eigenvalues --- 0.35077 0.35238 0.35284 0.35375 0.35406 Eigenvalues --- 0.35429 0.35504 0.35625 0.35768 0.35911 Eigenvalues --- 0.36000 0.36297 0.36870 0.39828 0.40669 Eigenvalues --- 0.42111 0.42547 0.44603 0.45794 0.46210 Eigenvalues --- 0.46474 0.47222 0.48020 0.49056 0.49858 Eigenvalues --- 0.50555 0.51278 0.51716 0.52969 0.53632 Eigenvalues --- 0.54345 0.56577 0.56931 0.58232 0.60309 Eigenvalues --- 0.64331 0.67076 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.27812072D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46120 0.53880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95435 0.00000 0.00000 0.00000 0.00001 2.95436 R22 2.78245 -0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 -0.00000 2.80357 R24 2.78430 0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R29 2.54326 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 -0.00000 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0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.192597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669510 5.269951 7.278470 2 9 0 -1.115102 8.032165 3.889931 3 9 0 3.891377 9.710687 3.949296 4 8 0 3.114493 5.648256 4.846615 5 1 0 3.310416 5.419887 3.916284 6 7 0 5.280808 7.424227 0.936330 7 7 0 4.419096 6.009489 2.463457 8 7 0 4.982863 7.078446 3.075665 9 7 0 2.048226 7.513501 8.466224 10 7 0 -0.476290 9.384193 15.405930 11 6 0 4.621322 6.267840 1.183444 12 6 0 5.485265 7.908093 2.148369 13 6 0 4.947650 7.189152 4.523481 14 6 0 3.542147 6.942839 5.040571 15 6 0 2.431901 8.037998 4.930399 16 6 0 1.069203 7.566246 4.581786 17 6 0 0.118693 8.445152 4.213954 18 6 0 0.358873 9.865655 4.401115 19 6 0 1.646188 10.254497 4.347251 20 6 0 2.668982 9.406421 4.438383 21 6 0 3.080858 7.565715 6.292460 22 6 0 2.302042 6.892524 7.351512 23 6 0 1.021335 5.485254 8.851870 24 6 0 1.322195 6.728960 9.333531 25 6 0 0.937308 7.281655 10.646636 26 6 0 0.398952 6.469730 11.652085 27 6 0 0.031693 7.005748 12.875773 28 6 0 0.204959 8.373564 13.114560 29 6 0 0.748866 9.193448 12.120368 30 6 0 1.110834 8.647273 10.898962 31 6 0 -0.171854 8.933097 14.382068 32 1 0 4.280449 5.596770 0.408762 33 1 0 5.976152 8.836712 2.397684 34 1 0 0.844812 6.509500 4.642366 35 1 0 -0.460579 10.489118 4.752846 36 1 0 3.714570 8.343892 6.705529 37 1 0 0.453262 4.697153 9.323762 38 1 0 0.273807 5.404879 11.488597 39 1 0 -0.383132 6.370471 13.650071 40 1 0 0.883796 10.252665 12.308103 41 1 0 1.533119 9.275182 10.123587 42 1 0 5.318189 8.173801 4.796105 43 1 0 5.597743 6.424191 4.956809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183252 0.000000 3 F 5.978313 5.280701 0.000000 4 O 2.853947 4.948509 4.232265 0.000000 5 H 3.744242 5.139057 4.330077 0.977780 0.000000 6 N 7.609541 7.071139 4.029440 4.810127 4.096334 7 N 5.593880 6.062458 4.023068 2.740788 1.920289 8 N 5.649118 6.225576 2.980481 2.944913 2.500907 9 N 2.566652 5.587318 5.350464 4.209232 5.165104 10 N 9.358795 11.612679 12.265299 11.762231 12.730547 11 C 6.845313 6.583652 4.476154 4.009144 3.147366 12 C 6.916482 6.827392 3.005522 4.243578 3.747888 13 C 4.692494 6.153782 2.793482 2.416452 2.485864 14 C 3.363557 4.919408 2.995634 1.377117 1.907119 15 C 3.709011 3.696464 2.427040 2.486728 2.941891 16 C 3.592415 2.338148 3.600464 2.816386 3.173765 17 C 4.677414 1.340821 3.988078 4.147012 4.407713 18 C 5.578301 2.407405 3.564652 5.057506 5.358313 19 C 5.782586 3.573882 2.344135 4.860323 5.131163 20 C 5.116192 4.063086 1.351308 3.806433 4.071422 21 C 2.869609 4.857552 3.278454 2.401717 3.209904 22 C 1.743036 4.995818 4.695008 2.912522 3.871210 23 C 1.715247 5.972601 7.080017 4.522162 5.440971 24 C 2.544133 6.105043 6.669436 4.951027 5.917200 25 C 3.990941 7.101318 7.712398 6.406900 7.375327 26 C 4.709809 8.061303 9.057251 7.373155 8.331951 27 C 6.084837 9.116690 10.094347 8.707113 9.671474 28 C 6.770323 9.324854 9.968934 9.178868 10.147726 29 C 6.299634 8.518395 8.769796 8.430424 9.386601 30 C 4.982608 7.379679 7.560431 7.045541 8.000748 31 C 8.201851 10.572906 11.223066 10.607315 11.575901 32 H 7.356406 6.867435 5.441606 4.588752 3.643483 33 H 7.422333 7.291089 2.741828 4.934835 4.592056 34 H 3.027483 2.593440 4.473198 2.436167 2.791712 35 H 6.177036 2.685078 4.493459 6.018628 6.373174 36 H 3.736261 5.599152 3.081591 3.328980 4.061161 37 H 2.447565 6.565713 8.114249 5.294487 6.158448 38 H 4.437495 8.159132 9.405735 7.228046 8.158501 39 H 6.783936 9.927606 11.114563 9.500306 10.454306 40 H 7.123341 8.932628 8.899940 9.047121 9.983329 41 H 4.914791 6.885974 6.623663 6.595587 7.520152 42 H 5.282740 6.498343 2.261613 3.352194 3.519841 43 H 4.706739 6.984705 3.837684 2.603987 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626937 6.153007 0.000000 10 N 15.695699 14.242930 13.680434 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823770 15.426484 12 C 1.320973 2.200158 1.341865 7.203071 14.611021 13 C 3.610250 2.432010 1.452469 4.904803 12.355769 14 C 4.483243 2.877795 2.440268 3.780550 11.381947 15 C 4.944246 3.761595 3.296693 3.595047 10.954751 16 C 5.571996 4.258239 4.221740 4.006261 11.084023 17 C 6.199398 5.243107 5.179164 4.761604 11.247050 18 C 6.495441 5.925365 5.559374 4.991158 11.046957 19 C 5.731951 5.409047 4.778874 4.963933 11.294102 20 C 4.797406 4.301439 3.553944 4.493550 11.409659 21 C 5.792057 4.344420 3.768663 2.407137 9.950654 22 C 7.092976 5.399514 5.050172 1.301007 8.877004 23 C 9.195569 7.254752 7.183071 2.305865 7.771764 24 C 9.309511 7.570097 7.258342 1.376535 6.867229 25 C 10.638438 8.983634 8.586467 2.458066 5.391642 26 C 11.814017 10.040133 9.743601 3.736211 4.832338 27 C 13.049085 11.342759 10.980050 4.875278 3.509521 28 C 13.227803 11.695889 11.193084 5.073891 2.595351 29 C 12.196366 10.810371 10.208164 4.226502 3.511739 30 C 10.869156 9.437174 8.868924 2.842948 4.834747 31 C 14.587532 13.102580 12.563662 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577843 16.182899 33 H 2.148062 3.228303 2.130206 7.348923 14.530940 34 H 5.852306 4.215823 4.461134 4.132568 11.218890 35 H 7.544726 7.008539 6.639028 5.379366 10.710243 36 H 6.048350 4.892952 4.047942 2.562479 9.713008 37 H 10.054409 8.032052 8.076296 3.348298 7.734674 38 H 11.853192 9.949982 9.785370 4.090182 5.634100 39 H 13.958146 12.179165 11.879108 5.838689 3.489160 40 H 12.516030 11.288045 10.588482 4.859933 3.492937 41 H 10.093409 8.813127 8.148595 2.472995 5.652677 42 H 3.932064 3.306640 2.066921 4.959681 12.149462 43 H 4.155090 2.788905 2.084425 5.108979 12.443457 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061732 3.615557 1.517726 0.000000 15 C 4.686864 4.132747 2.686097 1.563380 0.000000 16 C 5.084499 5.053710 3.897172 2.591249 1.483586 17 C 5.847935 5.775393 4.999217 3.828874 2.455606 18 C 6.439422 5.931847 5.313711 4.368637 2.813880 19 C 5.895297 5.007914 4.508553 3.878457 2.422865 20 C 4.925134 3.926907 3.180543 2.682216 1.473387 21 C 5.491771 4.803320 2.599230 1.472409 1.580951 22 C 6.619240 6.183606 3.883940 2.623135 2.681559 23 C 8.507473 8.410335 6.087213 4.796357 4.887139 24 C 8.804589 8.387375 6.040885 4.837710 4.725738 25 C 10.205478 9.659031 7.320139 6.190957 5.956612 26 C 11.289890 10.874746 8.486768 7.335914 7.195374 27 C 12.582518 12.067844 9.693351 8.585897 8.363941 28 C 12.895343 12.180133 9.884463 8.852858 8.488367 29 C 11.965425 11.114242 8.908405 7.936698 7.474177 30 C 10.600778 9.810958 7.582482 6.567885 6.143303 31 C 14.292718 13.517286 11.244661 10.247853 9.844531 32 H 1.080122 3.133693 4.462259 4.879616 5.460946 33 H 3.147863 1.079564 2.879459 4.061525 4.428804 34 H 5.126848 5.450678 4.160450 2.760791 2.222188 35 H 7.509031 6.985560 6.339664 5.355437 3.795519 36 H 5.968719 4.908461 2.759574 2.182834 2.211311 37 H 9.279254 9.333673 7.032232 5.738470 5.863266 38 H 11.217921 10.984773 8.575621 7.390832 7.389225 39 H 13.433982 13.003519 10.601044 9.479394 9.313310 40 H 12.393787 11.396962 9.300558 8.416579 7.856965 41 H 9.925082 9.005137 6.882713 5.942480 5.413652 42 H 4.143625 2.666275 1.086811 2.174709 2.892600 43 H 3.900785 3.178357 1.093416 2.121671 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640674 3.723979 4.034367 3.615476 2.644890 22 C 3.105668 4.125765 4.617387 4.556160 3.865313 23 C 4.750414 5.575484 6.279808 6.589971 6.129368 24 C 4.831577 5.532070 5.924152 6.115340 5.739783 25 C 6.072956 6.588114 6.783670 7.001611 6.786437 26 C 7.186147 7.701080 8.006903 8.321098 8.112625 27 C 8.377398 8.781034 8.950192 9.268045 9.160135 28 C 8.614344 8.901312 8.841615 9.081893 9.078230 29 C 7.718848 7.966708 7.758275 7.896351 7.921180 30 C 6.409139 6.761251 6.653714 6.767178 6.689037 31 C 9.972664 10.183960 10.038464 10.283430 10.352355 32 H 5.621839 6.317673 7.038539 6.644204 5.774783 33 H 5.519287 6.145078 6.051965 4.955755 3.927645 34 H 1.082004 2.111288 3.399723 3.841133 3.429483 35 H 3.303435 2.191748 1.088083 2.158246 3.326451 36 H 3.480371 4.375903 4.345894 3.672886 2.713333 37 H 5.576505 6.345830 7.138262 7.554655 7.138175 38 H 7.280673 7.885921 8.374853 8.740770 8.453089 39 H 9.261369 9.674525 9.915144 10.283301 10.167969 40 H 8.182127 8.328729 7.933838 7.997276 8.113909 41 H 5.817838 6.132969 5.871473 5.859855 5.799048 42 H 4.297551 5.239017 5.254827 4.244332 2.943742 43 H 4.685361 5.886944 6.292712 5.536929 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721805 3.032781 2.509038 1.399992 27 C 7.276743 5.973673 4.413965 3.780143 2.421841 28 C 7.447447 6.309038 5.213380 4.271899 2.796292 29 C 6.484768 5.518025 4.950557 3.764155 2.421229 30 C 5.125488 4.133101 3.767885 2.484989 1.399533 31 C 8.825624 7.727407 6.625286 5.707725 4.232134 32 H 6.319309 7.334497 9.050985 9.470197 10.900894 33 H 5.016716 6.466789 8.799943 8.614402 9.790473 34 H 2.972928 3.099951 4.335915 4.720496 6.054423 35 H 4.843395 5.226914 6.636017 6.188679 6.854099 36 H 1.085254 2.125794 4.475724 3.903570 4.936989 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288767 4.841725 2.741822 2.737995 2.161347 39 H 8.219628 6.866917 5.077290 4.655016 3.405061 40 H 6.945124 6.153842 5.890048 4.632145 3.404444 41 H 4.471612 3.735332 4.030228 2.674308 2.145395 42 H 2.759438 4.155589 6.491569 6.216412 7.363203 43 H 3.069487 4.100680 6.082484 6.126083 7.404663 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722770 32 H 11.926458 13.246264 13.629289 12.750290 11.375251 33 H 11.061271 12.185211 12.180830 11.044563 9.796884 34 H 7.023997 8.288330 8.698403 7.945646 6.617086 35 H 8.030802 8.852013 8.650825 7.577724 6.605791 36 H 6.242934 7.309318 7.307115 6.231984 4.945337 37 H 2.926785 4.257243 5.286568 5.303306 4.303151 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608555 9.725864 9.766357 8.692711 7.427710 43 H 8.476805 9.696861 9.971513 9.082784 7.770690 31 32 33 34 35 31 C 0.000000 32 H 15.040192 0.000000 33 H 13.469697 4.162744 0.000000 34 H 10.088073 5.528118 6.065077 0.000000 35 H 9.758405 8.079820 7.050443 4.189704 0.000000 36 H 8.624425 6.893198 4.890312 3.982104 5.083979 37 H 6.627251 9.743403 9.777976 5.035214 7.434732 38 H 4.584661 11.783580 11.266717 6.958241 8.471077 39 H 2.673483 14.059868 13.158231 9.092080 9.804584 40 H 2.675254 13.221533 11.231805 8.530904 7.677576 41 H 4.599849 10.745063 8.923137 6.177908 5.856051 42 H 11.072840 5.192955 2.573867 4.775420 6.225491 43 H 11.332183 4.806727 3.537311 4.764085 7.298527 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584405 2.284643 0.000000 39 H 8.301338 4.713438 2.456808 0.000000 40 H 6.560910 6.321026 4.954261 4.298536 0.000000 41 H 4.160427 4.771180 4.292827 4.954337 2.479759 42 H 2.499285 7.500285 8.826221 10.684090 8.967477 43 H 3.207743 6.965531 8.488082 10.552088 9.535200 41 42 43 41 H 0.000000 42 H 6.627357 0.000000 43 H 7.165536 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237877 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9879995097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9539160383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000020 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 926 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2481 2412. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001111 -0.000000174 0.000000128 2 9 -0.000000308 -0.000001904 0.000000007 3 9 -0.000001061 0.000000728 -0.000000196 4 8 0.000000968 0.000000405 0.000000197 5 1 0.000001072 0.000000392 0.000000035 6 7 0.000000111 0.000001111 0.000000058 7 7 0.000000601 0.000000838 0.000000028 8 7 0.000000148 0.000001280 -0.000000017 9 7 0.000000149 0.000000009 0.000000010 10 7 -0.000000729 -0.000000801 0.000000011 11 6 0.000000604 0.000000926 -0.000000002 12 6 -0.000000209 0.000001459 -0.000000171 13 6 0.000000102 0.000001247 0.000000067 14 6 0.000000397 0.000000689 -0.000000004 15 6 -0.000000434 -0.000000162 0.000000006 16 6 0.000000028 -0.000000670 -0.000000020 17 6 -0.000000366 -0.000001156 -0.000000026 18 6 -0.000001305 -0.000001197 -0.000000080 19 6 -0.000001585 -0.000000277 -0.000000211 20 6 -0.000000889 -0.000000038 -0.000000012 21 6 -0.000000059 0.000000423 -0.000000058 22 6 0.000000442 0.000000102 0.000000051 23 6 0.000001070 -0.000000481 0.000000132 24 6 0.000000502 -0.000000266 0.000000071 25 6 0.000000196 -0.000000386 0.000000041 26 6 0.000000588 -0.000000591 0.000000157 27 6 0.000000413 -0.000000523 0.000000111 28 6 -0.000000309 -0.000000545 0.000000100 29 6 -0.000000777 -0.000000518 0.000000081 30 6 -0.000000471 -0.000000216 0.000000010 31 6 -0.000000503 -0.000000875 -0.000000435 32 1 0.000000953 0.000000666 0.000000117 33 1 -0.000000735 0.000001667 -0.000000143 34 1 0.000000519 -0.000000778 0.000000075 35 1 -0.000001468 -0.000001515 -0.000000125 36 1 -0.000000406 0.000000791 -0.000000083 37 1 0.000001511 -0.000000739 0.000000213 38 1 0.000001162 -0.000000686 0.000000156 39 1 0.000000754 -0.000000871 0.000000078 40 1 -0.000001239 -0.000000362 -0.000000164 41 1 -0.000000805 -0.000000122 -0.000000102 42 1 -0.000000345 0.000001483 -0.000000103 43 1 0.000000598 0.000001637 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000679 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 0.000000093 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 20 32 DE= -4.05D-11 DEPred=-5.19D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00277 0.00502 0.00945 0.01209 Eigenvalues --- 0.01342 0.01545 0.01576 0.01652 0.01804 Eigenvalues --- 0.01864 0.01885 0.01999 0.02041 0.02094 Eigenvalues --- 0.02104 0.02152 0.02159 0.02190 0.02202 Eigenvalues --- 0.02212 0.02225 0.02238 0.02341 0.02380 Eigenvalues --- 0.02450 0.02476 0.02520 0.02537 0.02618 Eigenvalues --- 0.02899 0.03575 0.04593 0.05197 0.05319 Eigenvalues --- 0.05659 0.05801 0.06388 0.06453 0.07117 Eigenvalues --- 0.07995 0.08909 0.09222 0.10469 0.11901 Eigenvalues --- 0.13035 0.14977 0.15822 0.15853 0.15976 Eigenvalues --- 0.15992 0.15996 0.16002 0.16007 0.16131 Eigenvalues --- 0.16720 0.17203 0.18593 0.20132 0.20942 Eigenvalues --- 0.22003 0.22539 0.22772 0.22949 0.23782 Eigenvalues --- 0.23899 0.24057 0.24276 0.24629 0.24915 Eigenvalues --- 0.24967 0.25091 0.25968 0.26120 0.27522 Eigenvalues --- 0.29443 0.29845 0.30652 0.31328 0.32741 Eigenvalues --- 0.33256 0.33446 0.34336 0.34809 0.34987 Eigenvalues --- 0.35085 0.35251 0.35283 0.35376 0.35403 Eigenvalues --- 0.35429 0.35497 0.35624 0.35768 0.35924 Eigenvalues --- 0.36005 0.36315 0.36866 0.39953 0.41098 Eigenvalues --- 0.42315 0.42553 0.44678 0.45811 0.46273 Eigenvalues --- 0.46516 0.47233 0.48018 0.49055 0.49892 Eigenvalues --- 0.50496 0.51300 0.51723 0.53120 0.53772 Eigenvalues --- 0.54314 0.56535 0.57126 0.58266 0.60311 Eigenvalues --- 0.64366 0.67080 1.28388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.63672164D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58220 0.41780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00184 D109 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.116054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669484 5.269960 7.278463 2 9 0 -1.115105 8.032153 3.889902 3 9 0 3.891368 9.710688 3.949293 4 8 0 3.114491 5.648258 4.846617 5 1 0 3.310417 5.419888 3.916287 6 7 0 5.280836 7.424224 0.936341 7 7 0 4.419101 6.009494 2.463462 8 7 0 4.982869 7.078449 3.075674 9 7 0 2.048215 7.513505 8.466222 10 7 0 -0.476248 9.384184 15.405950 11 6 0 4.621341 6.267842 1.183452 12 6 0 5.485284 7.908092 2.148381 13 6 0 4.947646 7.189157 4.523490 14 6 0 3.542140 6.942842 5.040572 15 6 0 2.431892 8.037996 4.930391 16 6 0 1.069197 7.566240 4.581770 17 6 0 0.118687 8.445144 4.213933 18 6 0 0.358862 9.865647 4.401095 19 6 0 1.646176 10.254493 4.347237 20 6 0 2.668971 9.406419 4.438374 21 6 0 3.080843 7.565719 6.292457 22 6 0 2.302025 6.892529 7.351507 23 6 0 1.021313 5.485262 8.851864 24 6 0 1.322181 6.728965 9.333529 25 6 0 0.937304 7.281657 10.646637 26 6 0 0.398950 6.469731 11.652087 27 6 0 0.031702 7.005747 12.875779 28 6 0 0.204977 8.373560 13.114571 29 6 0 0.748882 9.193445 12.120378 30 6 0 1.110838 8.647273 10.898967 31 6 0 -0.171823 8.933091 14.382083 32 1 0 4.280471 5.596772 0.408767 33 1 0 5.976174 8.836708 2.397699 34 1 0 0.844809 6.509493 4.642348 35 1 0 -0.460594 10.489108 4.752822 36 1 0 3.714551 8.343900 6.705527 37 1 0 0.453237 4.697163 9.323755 38 1 0 0.273799 5.404881 11.488596 39 1 0 -0.383120 6.370468 13.650078 40 1 0 0.883818 10.252660 12.308117 41 1 0 1.533121 9.275183 10.123592 42 1 0 5.318181 8.173808 4.796114 43 1 0 5.597738 6.424199 4.956823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183242 0.000000 3 F 5.978312 5.280699 0.000000 4 O 2.853950 4.948509 4.232265 0.000000 5 H 3.744245 5.139053 4.330075 0.977780 0.000000 6 N 7.609548 7.071150 4.029443 4.810131 4.096338 7 N 5.593884 6.062451 4.023062 2.740789 1.920290 8 N 5.649123 6.225577 2.980480 2.944914 2.500909 9 N 2.566652 5.587334 5.350466 4.209232 5.165104 10 N 9.358795 11.612730 12.265304 11.762231 12.730547 11 C 6.845319 6.583652 4.476151 4.009147 3.147369 12 C 6.916488 6.827403 3.005529 4.243582 3.747892 13 C 4.692499 6.153782 2.793482 2.416452 2.485865 14 C 3.363560 4.919408 2.995633 1.377117 1.907118 15 C 3.709008 3.696464 2.427040 2.486727 2.941887 16 C 3.592409 2.338148 3.600463 2.816385 3.173761 17 C 4.677405 1.340821 3.988078 4.147011 4.407710 18 C 5.578291 2.407405 3.564652 5.057505 5.358310 19 C 5.782578 3.573882 2.344136 4.860322 5.131161 20 C 5.116188 4.063086 1.351308 3.806433 4.071419 21 C 2.869609 4.857552 3.278454 2.401717 3.209903 22 C 1.743036 4.995822 4.695008 2.912523 3.871210 23 C 1.715247 5.972605 7.080017 4.522164 5.440974 24 C 2.544133 6.105058 6.669437 4.951028 5.917202 25 C 3.990941 7.101345 7.712400 6.406901 7.375328 26 C 4.709809 8.061330 9.057253 7.373155 8.331952 27 C 6.084837 9.116725 10.094350 8.707113 9.671475 28 C 6.770323 9.324897 9.968938 9.178868 10.147727 29 C 6.299634 8.518438 8.769800 8.430425 9.386602 30 C 4.982608 7.379715 7.560435 7.045542 8.000749 31 C 8.201851 10.572953 11.223070 10.607314 11.575901 32 H 7.356411 6.867432 5.441601 4.588755 3.643486 33 H 7.422340 7.291106 2.741843 4.934840 4.592061 34 H 3.027480 2.593440 4.473197 2.436167 2.791706 35 H 6.177023 2.685078 4.493459 6.018627 6.373171 36 H 3.736263 5.599153 3.081591 3.328980 4.061161 37 H 2.447565 6.565716 8.114249 5.294490 6.158452 38 H 4.437495 8.159152 9.405736 7.228046 8.158501 39 H 6.783936 9.927640 11.114565 9.500306 10.454306 40 H 7.123342 8.932676 8.899946 9.047122 9.983330 41 H 4.914791 6.886009 6.623667 6.595588 7.520154 42 H 5.282744 6.498343 2.261615 3.352194 3.519842 43 H 4.706746 6.984705 3.837685 2.603986 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194933 6.626936 6.153006 0.000000 10 N 15.695701 14.242926 13.680427 7.617885 0.000000 11 C 1.353964 1.321390 2.090046 7.823772 15.426486 12 C 1.320973 2.200158 1.341865 7.203073 14.611018 13 C 3.610250 2.432011 1.452469 4.904798 12.355756 14 C 4.483247 2.877793 2.440269 3.780549 11.381944 15 C 4.944252 3.761589 3.296693 3.595053 10.954763 16 C 5.572003 4.258232 4.221740 4.006274 11.084052 17 C 6.199409 5.243100 5.179165 4.761617 11.247088 18 C 6.495452 5.925359 5.559375 4.991167 11.046993 19 C 5.731962 5.409042 4.778875 4.963939 11.294125 20 C 4.797413 4.301433 3.553944 4.493554 11.409672 21 C 5.792060 4.344418 3.768664 2.407136 9.950652 22 C 7.092981 5.399513 5.050172 1.301007 8.877003 23 C 9.195576 7.254754 7.183073 2.305865 7.771764 24 C 9.309516 7.570097 7.258341 1.376535 6.867229 25 C 10.638442 8.983633 8.586465 2.458066 5.391642 26 C 11.814021 10.040132 9.743599 3.736211 4.832338 27 C 13.049089 11.342757 10.980046 4.875278 3.509521 28 C 13.227806 11.695886 11.193079 5.073890 2.595351 29 C 12.196370 10.810369 10.208160 4.226502 3.511738 30 C 10.869160 9.437172 8.868920 2.842948 4.834746 31 C 14.587534 13.102577 12.563655 6.476203 1.159509 32 H 2.149103 2.100317 3.130674 8.577845 16.182903 33 H 2.148062 3.228303 2.130206 7.348926 14.530935 34 H 5.852311 4.215816 4.461133 4.132583 11.218920 35 H 7.544737 7.008533 6.639029 5.379376 10.710287 36 H 6.048352 4.892949 4.047941 2.562475 9.712999 37 H 10.054417 8.032055 8.076299 3.348298 7.734675 38 H 11.853195 9.949981 9.785368 4.090181 5.634100 39 H 13.958148 12.179163 11.879103 5.838688 3.489160 40 H 12.516034 11.288043 10.588477 4.859933 3.492936 41 H 10.093413 8.813126 8.148592 2.472995 5.652676 42 H 3.932063 3.306639 2.066921 4.959675 12.149446 43 H 4.155088 2.788909 2.084425 5.108971 12.443435 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061733 3.615561 1.517726 0.000000 15 C 4.686863 4.132754 2.686096 1.563379 0.000000 16 C 5.084499 5.053718 3.897172 2.591249 1.483586 17 C 5.847936 5.775404 4.999217 3.828874 2.455606 18 C 6.439422 5.931859 5.313711 4.368636 2.813879 19 C 5.895297 5.007925 4.508553 3.878456 2.422865 20 C 4.925133 3.926916 3.180543 2.682215 1.473387 21 C 5.491771 4.803324 2.599230 1.472409 1.580951 22 C 6.619243 6.183610 3.883939 2.623136 2.681561 23 C 8.507478 8.410341 6.087214 4.796359 4.887140 24 C 8.804592 8.387378 6.040881 4.837710 4.725743 25 C 10.205481 9.659032 7.320133 6.190956 5.956620 26 C 11.289893 10.874746 8.486761 7.335913 7.195381 27 C 12.582520 12.067844 9.693343 8.585896 8.363950 28 C 12.895345 12.180132 9.884452 8.852857 8.488378 29 C 11.965427 11.114241 8.908395 7.936697 7.474189 30 C 10.600781 9.810959 7.582474 6.567885 6.143314 31 C 14.292720 13.517284 11.244649 10.247851 9.844543 32 H 1.080122 3.133693 4.462259 4.879616 5.460943 33 H 3.147863 1.079564 2.879458 4.061530 4.428815 34 H 5.126846 5.450684 4.160449 2.760791 2.222188 35 H 7.509032 6.985573 6.339663 5.355435 3.795518 36 H 5.968719 4.908463 2.759573 2.182834 2.211312 37 H 9.279260 9.333679 7.032233 5.738472 5.863267 38 H 11.217924 10.984773 8.575616 7.390831 7.389230 39 H 13.433984 13.003518 10.601035 9.479392 9.313318 40 H 12.393790 11.396961 9.300547 8.416578 7.856979 41 H 9.925085 9.005138 6.882705 5.942480 5.413664 42 H 4.143625 2.666274 1.086811 2.174709 2.892601 43 H 3.900786 3.178353 1.093416 2.121671 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640676 3.723979 4.034365 3.615474 2.644889 22 C 3.105672 4.125767 4.617386 4.556159 3.865313 23 C 4.750418 5.575486 6.279806 6.589969 6.129368 24 C 4.831588 5.532082 5.924160 6.115344 5.739786 25 C 6.072973 6.588135 6.783687 7.001621 6.786444 26 C 7.186164 7.701100 8.006919 8.321108 8.112632 27 C 8.377419 8.781060 8.950215 9.268059 9.160143 28 C 8.614368 8.901344 8.841644 9.081911 9.078241 29 C 7.718874 7.966742 7.758306 7.896371 7.921192 30 C 6.409162 6.761280 6.653740 6.767194 6.689047 31 C 9.972691 10.183996 10.038497 10.283451 10.352367 32 H 5.621836 6.317670 7.038537 6.644202 5.774779 33 H 5.519300 6.145095 6.051984 4.955774 3.927661 34 H 1.082004 2.111288 3.399723 3.841133 3.429483 35 H 3.303434 2.191748 1.088082 2.158246 3.326451 36 H 3.480373 4.375903 4.345891 3.672883 2.713331 37 H 5.576508 6.345831 7.138258 7.554652 7.138174 38 H 7.280685 7.885935 8.374864 8.740776 8.453093 39 H 9.261388 9.674551 9.915166 10.283314 10.167977 40 H 8.182155 8.328767 7.933874 7.997300 8.113923 41 H 5.817861 6.132998 5.871500 5.859873 5.799059 42 H 4.297551 5.239017 5.254827 4.244333 2.943743 43 H 4.685360 5.886943 6.292712 5.536929 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217038 1.367230 0.000000 25 C 4.861516 3.587724 2.540729 1.475755 0.000000 26 C 6.092568 4.721805 3.032781 2.509038 1.399992 27 C 7.276742 5.973673 4.413966 3.780143 2.421841 28 C 7.447446 6.309038 5.213380 4.271899 2.796292 29 C 6.484767 5.518025 4.950557 3.764155 2.421229 30 C 5.125487 4.133101 3.767885 2.484989 1.399533 31 C 8.825622 7.727407 6.625286 5.707725 4.232133 32 H 6.319309 7.334500 9.050991 9.470201 10.900899 33 H 5.016722 6.466794 8.799948 8.614405 9.790474 34 H 2.972931 3.099958 4.335923 4.720512 6.054443 35 H 4.843393 5.226913 6.636013 6.188687 6.854117 36 H 1.085254 2.125793 4.475723 3.903567 4.936984 37 H 4.931704 3.482443 1.080043 2.209837 2.943459 38 H 6.288766 4.841724 2.741822 2.737995 2.161347 39 H 8.219626 6.866917 5.077290 4.655016 3.405061 40 H 6.945123 6.153842 5.890048 4.632145 3.404444 41 H 4.471611 3.735332 4.030228 2.674308 2.145395 42 H 2.759437 4.155588 6.491568 6.216407 7.363195 43 H 3.069486 4.100679 6.082484 6.126077 7.404652 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926463 13.246269 13.629294 12.750295 11.375255 33 H 11.061271 12.185210 12.180828 11.044562 9.796885 34 H 7.024017 8.288353 8.698431 7.945674 6.617111 35 H 8.030820 8.852039 8.650860 7.577761 6.605820 36 H 6.242930 7.309312 7.307108 6.231976 4.945331 37 H 2.926786 4.257244 5.286569 5.303306 4.303151 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608547 9.725853 9.766344 8.692698 7.427699 43 H 8.476794 9.696846 9.971496 9.082767 7.770676 31 32 33 34 35 31 C 0.000000 32 H 15.040197 0.000000 33 H 13.469693 4.162744 0.000000 34 H 10.088103 5.528114 6.065087 0.000000 35 H 9.758445 8.079818 7.050463 4.189704 0.000000 36 H 8.624417 6.893197 4.890316 3.982106 5.083976 37 H 6.627252 9.743410 9.777982 5.035221 7.434726 38 H 4.584660 11.783584 11.266718 6.958256 8.471089 39 H 2.673483 14.059873 13.158230 9.092103 9.804609 40 H 2.675253 13.221538 11.231803 8.530934 7.677619 41 H 4.599849 10.745067 8.923139 6.177932 5.856081 42 H 11.072825 5.192954 2.573867 4.775421 6.225491 43 H 11.332162 4.806729 3.537305 4.764084 7.298527 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584402 2.284644 0.000000 39 H 8.301333 4.713440 2.456808 0.000000 40 H 6.560901 6.321026 4.954261 4.298536 0.000000 41 H 4.160420 4.771180 4.292827 4.954337 2.479759 42 H 2.499284 7.500285 8.826214 10.684079 8.967463 43 H 3.207742 6.965533 8.488073 10.552072 9.535181 41 42 43 41 H 0.000000 42 H 6.627347 0.000000 43 H 7.165523 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237868 0.0641714 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9873827657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9532993073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000014 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2111 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001256 -0.000000266 0.000000171 2 9 -0.000000287 -0.000001868 0.000000076 3 9 -0.000001085 0.000000683 -0.000000177 4 8 0.000001010 0.000000395 0.000000106 5 1 0.000001034 0.000000423 0.000000120 6 7 -0.000000137 0.000001368 -0.000000078 7 7 0.000000876 0.000000825 0.000000116 8 7 0.000000213 0.000001203 -0.000000076 9 7 -0.000000030 0.000000095 -0.000000027 10 7 -0.000000891 -0.000000808 -0.000000135 11 6 0.000000493 0.000000893 0.000000098 12 6 -0.000000256 0.000001344 -0.000000026 13 6 0.000000244 0.000001263 -0.000000060 14 6 0.000000416 0.000000380 -0.000000062 15 6 -0.000000202 0.000000128 0.000000102 16 6 0.000000016 -0.000000753 0.000000101 17 6 -0.000000508 -0.000001233 -0.000000062 18 6 -0.000001170 -0.000001027 -0.000000097 19 6 -0.000001439 -0.000000460 -0.000000222 20 6 -0.000001071 0.000000100 -0.000000144 21 6 -0.000000177 0.000000477 -0.000000265 22 6 0.000000420 0.000000056 0.000000151 23 6 0.000001195 -0.000000467 0.000000165 24 6 0.000000487 -0.000000304 0.000000103 25 6 0.000000269 -0.000000393 0.000000033 26 6 0.000000735 -0.000000616 0.000000103 27 6 0.000000400 -0.000000835 0.000000023 28 6 -0.000000340 -0.000000605 -0.000000048 29 6 -0.000000747 -0.000000330 -0.000000170 30 6 -0.000000456 -0.000000294 -0.000000059 31 6 -0.000000533 -0.000000646 0.000000125 32 1 0.000000888 0.000000683 0.000000088 33 1 -0.000000742 0.000001689 -0.000000133 34 1 0.000000495 -0.000000799 0.000000116 35 1 -0.000001527 -0.000001503 -0.000000147 36 1 -0.000000407 0.000000808 -0.000000064 37 1 0.000001554 -0.000000734 0.000000202 38 1 0.000001209 -0.000000667 0.000000202 39 1 0.000000726 -0.000000887 0.000000134 40 1 -0.000001330 -0.000000284 -0.000000164 41 1 -0.000000826 -0.000000118 -0.000000089 42 1 -0.000000351 0.000001462 -0.000000083 43 1 0.000000575 0.000001624 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001868 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000751 RMS 0.000000124 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 20 33 DE= 2.14D-11 DEPred=-2.12D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00230 0.00508 0.00944 0.01167 Eigenvalues --- 0.01353 0.01554 0.01586 0.01649 0.01814 Eigenvalues --- 0.01863 0.01913 0.01981 0.02044 0.02098 Eigenvalues --- 0.02111 0.02153 0.02160 0.02194 0.02205 Eigenvalues --- 0.02214 0.02226 0.02236 0.02346 0.02370 Eigenvalues --- 0.02463 0.02512 0.02538 0.02570 0.02620 Eigenvalues --- 0.02920 0.03531 0.04556 0.05133 0.05336 Eigenvalues --- 0.05661 0.05852 0.06413 0.06468 0.07176 Eigenvalues --- 0.08019 0.08920 0.09243 0.10231 0.12122 Eigenvalues --- 0.13060 0.14983 0.15792 0.15838 0.15974 Eigenvalues --- 0.15990 0.15995 0.16002 0.16007 0.16130 Eigenvalues --- 0.16691 0.17223 0.18520 0.20162 0.21072 Eigenvalues --- 0.21998 0.22569 0.22730 0.22915 0.23804 Eigenvalues --- 0.23866 0.23926 0.24339 0.24605 0.24946 Eigenvalues --- 0.24968 0.25092 0.25973 0.26344 0.27533 Eigenvalues --- 0.29588 0.29884 0.30670 0.31426 0.32691 Eigenvalues --- 0.33167 0.33477 0.34330 0.34690 0.34986 Eigenvalues --- 0.35079 0.35233 0.35283 0.35375 0.35403 Eigenvalues --- 0.35427 0.35494 0.35622 0.35770 0.35928 Eigenvalues --- 0.36015 0.36325 0.36844 0.39979 0.40961 Eigenvalues --- 0.42200 0.42551 0.44586 0.45787 0.46151 Eigenvalues --- 0.46479 0.47229 0.48017 0.49090 0.49861 Eigenvalues --- 0.50546 0.51255 0.51686 0.52934 0.53612 Eigenvalues --- 0.54286 0.56553 0.56854 0.58233 0.60306 Eigenvalues --- 0.64329 0.67051 1.28374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.33488624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39194 0.60806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 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0.00000 0.00000 0.00000 -0.00184 D109 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.066508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669506 5.269951 7.278469 2 9 0 -1.115106 8.032156 3.889934 3 9 0 3.891370 9.710686 3.949291 4 8 0 3.114496 5.648255 4.846614 5 1 0 3.310417 5.419888 3.916283 6 7 0 5.280818 7.424229 0.936331 7 7 0 4.419095 6.009495 2.463455 8 7 0 4.982864 7.078449 3.075665 9 7 0 2.048227 7.513500 8.466224 10 7 0 -0.476285 9.384197 15.405929 11 6 0 4.621326 6.267845 1.183443 12 6 0 5.485273 7.908095 2.148371 13 6 0 4.947650 7.189155 4.523481 14 6 0 3.542147 6.942839 5.040570 15 6 0 2.431899 8.037995 4.930398 16 6 0 1.069201 7.566240 4.581785 17 6 0 0.118689 8.445146 4.213957 18 6 0 0.358866 9.865649 4.401120 19 6 0 1.646181 10.254493 4.347253 20 6 0 2.668976 9.406418 4.438381 21 6 0 3.080856 7.565714 6.292459 22 6 0 2.302041 6.892523 7.351511 23 6 0 1.021332 5.485255 8.851869 24 6 0 1.322194 6.728960 9.333531 25 6 0 0.937309 7.281655 10.646636 26 6 0 0.398943 6.469733 11.652082 27 6 0 0.031685 7.005752 12.875770 28 6 0 0.204962 8.373566 13.114560 29 6 0 0.748879 9.193447 12.120371 30 6 0 1.110845 8.647272 10.898964 31 6 0 -0.171850 8.933100 14.382067 32 1 0 4.280453 5.596777 0.408759 33 1 0 5.976163 8.836711 2.397687 34 1 0 0.844813 6.509494 4.642363 35 1 0 -0.460586 10.489109 4.752855 36 1 0 3.714566 8.343893 6.705528 37 1 0 0.453257 4.697154 9.323760 38 1 0 0.273789 5.404883 11.488592 39 1 0 -0.383147 6.370477 13.650066 40 1 0 0.883816 10.252662 12.308108 41 1 0 1.533136 9.275178 10.123592 42 1 0 5.318186 8.173805 4.796106 43 1 0 5.597744 6.424196 4.956810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183243 0.000000 3 F 5.978314 5.280699 0.000000 4 O 2.853949 4.948511 4.232265 0.000000 5 H 3.744244 5.139056 4.330075 0.977780 0.000000 6 N 7.609547 7.071152 4.029439 4.810130 4.096337 7 N 5.593883 6.062457 4.023061 2.740788 1.920290 8 N 5.649121 6.225579 2.980479 2.944914 2.500909 9 N 2.566652 5.587317 5.350466 4.209233 5.165104 10 N 9.358795 11.612676 12.265299 11.762232 12.730547 11 C 6.845317 6.583657 4.476148 4.009146 3.147368 12 C 6.916486 6.827403 3.005524 4.243581 3.747891 13 C 4.692497 6.153783 2.793482 2.416452 2.485865 14 C 3.363559 4.919408 2.995634 1.377117 1.907118 15 C 3.709009 3.696464 2.427040 2.486727 2.941888 16 C 3.592411 2.338148 3.600463 2.816386 3.173762 17 C 4.677406 1.340821 3.988077 4.147012 4.407711 18 C 5.578293 2.407405 3.564652 5.057506 5.358312 19 C 5.782580 3.573881 2.344136 4.860322 5.131162 20 C 5.116190 4.063086 1.351308 3.806433 4.071419 21 C 2.869609 4.857550 3.278456 2.401718 3.209903 22 C 1.743036 4.995816 4.695010 2.912523 3.871210 23 C 1.715247 5.972593 7.080018 4.522164 5.440973 24 C 2.544133 6.105039 6.669438 4.951029 5.917201 25 C 3.990942 7.101315 7.712399 6.406902 7.375328 26 C 4.709809 8.061294 9.057252 7.373157 8.331954 27 C 6.084837 9.116681 10.094348 8.707115 9.671476 28 C 6.770323 9.324852 9.968934 9.178869 10.147727 29 C 6.299634 8.518399 8.769797 8.430425 9.386601 30 C 4.982608 7.379684 7.560432 7.045542 8.000748 31 C 8.201851 10.572903 11.223066 10.607315 11.575901 32 H 7.356410 6.867439 5.441599 4.588754 3.643485 33 H 7.422338 7.291104 2.741837 4.934838 4.592060 34 H 3.027481 2.593440 4.473197 2.436168 2.791708 35 H 6.177024 2.685079 4.493459 6.018627 6.373172 36 H 3.736262 5.599150 3.081595 3.328980 4.061161 37 H 2.447565 6.565704 8.114249 5.294490 6.158451 38 H 4.437496 8.159117 9.405737 7.228050 8.158505 39 H 6.783936 9.927594 11.114564 9.500309 10.454308 40 H 7.123341 8.932636 8.899941 9.047120 9.983328 41 H 4.914790 6.885984 6.623664 6.595586 7.520151 42 H 5.282742 6.498343 2.261616 3.352194 3.519842 43 H 4.706743 6.984706 3.837685 2.603987 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194932 6.626936 6.153007 0.000000 10 N 15.695699 14.242928 13.680431 7.617885 0.000000 11 C 1.353964 1.321390 2.090046 7.823771 15.426483 12 C 1.320973 2.200158 1.341864 7.203073 14.611020 13 C 3.610250 2.432011 1.452469 4.904801 12.355766 14 C 4.483246 2.877793 2.440268 3.780550 11.381946 15 C 4.944251 3.761591 3.296693 3.595048 10.954751 16 C 5.572003 4.258235 4.221741 4.006263 11.084024 17 C 6.199409 5.243104 5.179167 4.761603 11.247047 18 C 6.495452 5.925363 5.559377 4.991154 11.046950 19 C 5.731960 5.409044 4.778875 4.963930 11.294095 20 C 4.797410 4.301435 3.553943 4.493550 11.409657 21 C 5.792059 4.344418 3.768663 2.407137 9.950652 22 C 7.092979 5.399514 5.050172 1.301007 8.877003 23 C 9.195574 7.254754 7.183073 2.305865 7.771764 24 C 9.309515 7.570097 7.258342 1.376535 6.867229 25 C 10.638440 8.983634 8.586467 2.458066 5.391642 26 C 11.814021 10.040135 9.743603 3.736212 4.832338 27 C 13.049089 11.342760 10.980051 4.875279 3.509521 28 C 13.227805 11.695888 11.193082 5.073891 2.595351 29 C 12.196366 10.810368 10.208161 4.226501 3.511739 30 C 10.869157 9.437171 8.868921 2.842947 4.834746 31 C 14.587532 13.102579 12.563660 6.476203 1.159509 32 H 2.149103 2.100317 3.130674 8.577844 16.182899 33 H 2.148062 3.228303 2.130206 7.348925 14.530939 34 H 5.852312 4.215819 4.461135 4.132572 11.218894 35 H 7.544738 7.008537 6.639030 5.379359 10.710232 36 H 6.048352 4.892950 4.047942 2.562478 9.713004 37 H 10.054414 8.032054 8.076299 3.348298 7.734675 38 H 11.853198 9.949986 9.785374 4.090183 5.634100 39 H 13.958150 12.179167 11.879110 5.838689 3.489160 40 H 12.516029 11.288041 10.588476 4.859932 3.492936 41 H 10.093408 8.813123 8.148589 2.472993 5.652676 42 H 3.932063 3.306639 2.066921 4.959678 12.149457 43 H 4.155088 2.788908 2.084426 5.108977 12.443453 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061733 3.615560 1.517726 0.000000 15 C 4.686863 4.132752 2.686096 1.563379 0.000000 16 C 5.084500 5.053717 3.897173 2.591249 1.483586 17 C 5.847939 5.775404 4.999218 3.828874 2.455606 18 C 6.439425 5.931858 5.313711 4.368637 2.813880 19 C 5.895298 5.007923 4.508553 3.878456 2.422865 20 C 4.925133 3.926913 3.180543 2.682216 1.473387 21 C 5.491771 4.803322 2.599230 1.472409 1.580951 22 C 6.619242 6.183609 3.883940 2.623136 2.681559 23 C 8.507476 8.410339 6.087215 4.796359 4.887138 24 C 8.804591 8.387378 6.040885 4.837711 4.725738 25 C 10.205479 9.659033 7.320138 6.190957 5.956612 26 C 11.289893 10.874749 8.486770 7.335915 7.195374 27 C 12.582520 12.067847 9.693352 8.585898 8.363940 28 C 12.895343 12.180133 9.884460 8.852858 8.488367 29 C 11.965424 11.114240 8.908400 7.936697 7.474178 30 C 10.600778 9.810958 7.582477 6.567884 6.143305 31 C 14.292718 13.517285 11.244659 10.247852 9.844530 32 H 1.080122 3.133693 4.462259 4.879616 5.460944 33 H 3.147863 1.079564 2.879458 4.061529 4.428812 34 H 5.126848 5.450683 4.160450 2.760791 2.222188 35 H 7.509035 6.985572 6.339663 5.355435 3.795518 36 H 5.968719 4.908462 2.759573 2.182834 2.211311 37 H 9.279258 9.333677 7.032234 5.738471 5.863265 38 H 11.217926 10.984778 8.575626 7.390836 7.389224 39 H 13.433985 13.003523 10.601046 9.479396 9.313308 40 H 12.393785 11.396958 9.300551 8.416577 7.856967 41 H 9.925080 9.005134 6.882705 5.942477 5.413655 42 H 4.143625 2.666274 1.086811 2.174709 2.892600 43 H 3.900786 3.178354 1.093416 2.121671 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331783 0.000000 21 C 2.640674 3.723977 4.034364 3.615473 2.644889 22 C 3.105668 4.125762 4.617382 4.556157 3.865312 23 C 4.750411 5.575477 6.279799 6.589964 6.129366 24 C 4.831577 5.532067 5.924145 6.115334 5.739782 25 C 6.072957 6.588111 6.783663 7.001606 6.786436 26 C 7.186145 7.701072 8.006891 8.321090 8.112623 27 C 8.377397 8.781027 8.950181 9.268037 9.160132 28 C 8.614345 8.901309 8.841608 9.081887 9.078228 29 C 7.718852 7.966711 7.758273 7.896349 7.921180 30 C 6.409144 6.761254 6.653713 6.767175 6.689037 31 C 9.972665 10.183957 10.038457 10.283424 10.352353 32 H 5.621839 6.317675 7.038541 6.644204 5.774780 33 H 5.519298 6.145092 6.051981 4.955770 3.927656 34 H 1.082004 2.111288 3.399723 3.841132 3.429483 35 H 3.303434 2.191748 1.088082 2.158246 3.326451 36 H 3.480371 4.375902 4.345890 3.672883 2.713332 37 H 5.576502 6.345823 7.138251 7.554647 7.138172 38 H 7.280668 7.885910 8.374839 8.740760 8.453086 39 H 9.261365 9.674515 9.915130 10.283291 10.167966 40 H 8.182133 8.328735 7.933840 7.997275 8.113909 41 H 5.817846 6.132977 5.871478 5.859857 5.799049 42 H 4.297551 5.239017 5.254827 4.244332 2.943742 43 H 4.685361 5.886944 6.292712 5.536929 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217038 1.367230 0.000000 25 C 4.861517 3.587724 2.540729 1.475755 0.000000 26 C 6.092569 4.721805 3.032781 2.509038 1.399992 27 C 7.276743 5.973673 4.413966 3.780143 2.421841 28 C 7.447447 6.309038 5.213381 4.271899 2.796292 29 C 6.484766 5.518024 4.950558 3.764155 2.421229 30 C 5.125486 4.133100 3.767886 2.484989 1.399533 31 C 8.825622 7.727407 6.625286 5.707725 4.232133 32 H 6.319309 7.334499 9.050989 9.470200 10.900896 33 H 5.016720 6.466793 8.799947 8.614404 9.790475 34 H 2.972930 3.099954 4.335916 4.720500 6.054427 35 H 4.843390 5.226907 6.636004 6.188669 6.854088 36 H 1.085254 2.125793 4.475724 3.903570 4.936987 37 H 4.931704 3.482443 1.080043 2.209837 2.943459 38 H 6.288769 4.841726 2.741822 2.737995 2.161347 39 H 8.219629 6.866918 5.077290 4.655016 3.405061 40 H 6.945122 6.153841 5.890049 4.632145 3.404444 41 H 4.471609 3.735330 4.030228 2.674308 2.145395 42 H 2.759437 4.155588 6.491569 6.216411 7.363201 43 H 3.069486 4.100680 6.082486 6.126083 7.404662 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926462 13.246267 13.629290 12.750290 11.375251 33 H 11.061274 12.185214 12.180830 11.044561 9.796883 34 H 7.023998 8.288332 8.698408 7.945654 6.617094 35 H 8.030785 8.851997 8.650814 7.577719 6.605787 36 H 6.242935 7.309317 7.307113 6.231980 4.945333 37 H 2.926785 4.257243 5.286569 5.303307 4.303152 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870288 3.394532 2.146827 1.083420 42 H 8.608556 9.725863 9.766353 8.692704 7.427703 43 H 8.476808 9.696863 9.971511 9.082778 7.770684 31 32 33 34 35 31 C 0.000000 32 H 15.040193 0.000000 33 H 13.469696 4.162744 0.000000 34 H 10.088078 5.528117 6.065085 0.000000 35 H 9.758394 8.079823 7.050459 4.189703 0.000000 36 H 8.624422 6.893197 4.890315 3.982105 5.083973 37 H 6.627252 9.743407 9.777980 5.035213 7.434717 38 H 4.584660 11.783585 11.266723 6.958239 8.471057 39 H 2.673483 14.059871 13.158235 9.092080 9.804564 40 H 2.675253 13.221532 11.231801 8.530914 7.677576 41 H 4.599849 10.745062 8.923135 6.177918 5.856054 42 H 11.072836 5.192954 2.573866 4.775420 6.225489 43 H 11.332180 4.806729 3.537307 4.764085 7.298526 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584408 2.284641 0.000000 39 H 8.301339 4.713438 2.456808 0.000000 40 H 6.560903 6.321027 4.954261 4.298536 0.000000 41 H 4.160419 4.771181 4.292827 4.954337 2.479759 42 H 2.499284 7.500286 8.826225 10.684091 8.967467 43 H 3.207742 6.965535 8.488090 10.552092 9.535191 41 42 43 41 H 0.000000 42 H 6.627347 0.000000 43 H 7.165526 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237877 0.0641715 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9880330955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9539496231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3313 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2515 811. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001207 -0.000000206 0.000000149 2 9 -0.000000266 -0.000001897 -0.000000016 3 9 -0.000001133 0.000000698 -0.000000091 4 8 0.000000955 0.000000357 0.000000118 5 1 0.000001066 0.000000394 0.000000126 6 7 0.000000016 0.000001188 -0.000000054 7 7 0.000000711 0.000000929 0.000000069 8 7 0.000000185 0.000001206 0.000000022 9 7 0.000000055 0.000000062 -0.000000015 10 7 -0.000000743 -0.000000822 -0.000000033 11 6 0.000000574 0.000000894 0.000000025 12 6 -0.000000235 0.000001377 -0.000000056 13 6 0.000000168 0.000001303 -0.000000053 14 6 0.000000413 0.000000530 0.000000051 15 6 -0.000000345 0.000000143 -0.000000006 16 6 0.000000032 -0.000000759 0.000000087 17 6 -0.000000568 -0.000001158 -0.000000023 18 6 -0.000001196 -0.000001196 -0.000000179 19 6 -0.000001293 -0.000000423 -0.000000219 20 6 -0.000001054 0.000000109 -0.000000099 21 6 -0.000000019 0.000000394 -0.000000034 22 6 0.000000330 0.000000097 0.000000022 23 6 0.000001117 -0.000000456 0.000000163 24 6 0.000000470 -0.000000295 0.000000067 25 6 0.000000204 -0.000000403 0.000000037 26 6 0.000000666 -0.000000609 0.000000113 27 6 0.000000459 -0.000000688 0.000000097 28 6 -0.000000299 -0.000000599 0.000000041 29 6 -0.000000794 -0.000000409 -0.000000073 30 6 -0.000000508 -0.000000254 -0.000000066 31 6 -0.000000574 -0.000000738 -0.000000130 32 1 0.000000908 0.000000671 0.000000081 33 1 -0.000000707 0.000001678 -0.000000144 34 1 0.000000498 -0.000000834 0.000000111 35 1 -0.000001567 -0.000001455 -0.000000184 36 1 -0.000000392 0.000000788 -0.000000089 37 1 0.000001563 -0.000000738 0.000000226 38 1 0.000001239 -0.000000688 0.000000182 39 1 0.000000797 -0.000000891 0.000000135 40 1 -0.000001307 -0.000000306 -0.000000170 41 1 -0.000000854 -0.000000110 -0.000000120 42 1 -0.000000338 0.000001480 -0.000000087 43 1 0.000000561 0.000001636 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000682 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 0.000000083 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 20 34 DE= -2.41D-11 DEPred=-2.07D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00283 0.00392 0.00948 0.01111 Eigenvalues --- 0.01344 0.01540 0.01578 0.01666 0.01808 Eigenvalues --- 0.01863 0.01897 0.01990 0.02042 0.02097 Eigenvalues --- 0.02107 0.02152 0.02160 0.02193 0.02204 Eigenvalues --- 0.02213 0.02229 0.02238 0.02342 0.02376 Eigenvalues --- 0.02457 0.02517 0.02529 0.02575 0.02622 Eigenvalues --- 0.02980 0.03546 0.04557 0.05180 0.05329 Eigenvalues --- 0.05669 0.05802 0.06401 0.06464 0.07087 Eigenvalues --- 0.08010 0.08923 0.09233 0.10493 0.11972 Eigenvalues --- 0.13057 0.14983 0.15826 0.15848 0.15975 Eigenvalues --- 0.15991 0.15993 0.16002 0.16007 0.16127 Eigenvalues --- 0.16700 0.17200 0.18594 0.20262 0.21036 Eigenvalues --- 0.22004 0.22533 0.22767 0.22940 0.23807 Eigenvalues --- 0.23886 0.24055 0.24323 0.24589 0.24925 Eigenvalues --- 0.24954 0.25113 0.25971 0.26321 0.27535 Eigenvalues --- 0.29535 0.29869 0.30659 0.31385 0.32709 Eigenvalues --- 0.33235 0.33446 0.34330 0.34802 0.34991 Eigenvalues --- 0.35094 0.35249 0.35283 0.35373 0.35401 Eigenvalues --- 0.35428 0.35496 0.35619 0.35771 0.35928 Eigenvalues --- 0.36009 0.36335 0.36859 0.40030 0.41211 Eigenvalues --- 0.42368 0.42572 0.44532 0.45797 0.46205 Eigenvalues --- 0.46497 0.47224 0.48025 0.48982 0.49896 Eigenvalues --- 0.50495 0.51328 0.51704 0.53097 0.53854 Eigenvalues --- 0.54317 0.56557 0.57174 0.58249 0.60303 Eigenvalues --- 0.64336 0.67052 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.92439871D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29303724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 -0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 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3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12383 D100 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.125787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669463 5.269964 7.278464 2 9 0 -1.115084 8.032164 3.889827 3 9 0 3.891403 9.710685 3.949339 4 8 0 3.114476 5.648258 4.846621 5 1 0 3.310398 5.419891 3.916290 6 7 0 5.280831 7.424231 0.936354 7 7 0 4.419085 6.009499 2.463467 8 7 0 4.982863 7.078444 3.075685 9 7 0 2.048200 7.513507 8.466224 10 7 0 -0.476219 9.384169 15.405973 11 6 0 4.621325 6.267853 1.183458 12 6 0 5.485285 7.908089 2.148398 13 6 0 4.947643 7.189143 4.523501 14 6 0 3.542134 6.942840 5.040580 15 6 0 2.431891 8.038000 4.930390 16 6 0 1.069201 7.566249 4.581750 17 6 0 0.118704 8.445154 4.213880 18 6 0 0.358882 9.865657 4.401030 19 6 0 1.646199 10.254501 4.347202 20 6 0 2.668987 9.406421 4.438376 21 6 0 3.080832 7.565719 6.292461 22 6 0 2.302007 6.892531 7.351509 23 6 0 1.021297 5.485266 8.851868 24 6 0 1.322168 6.728967 9.333532 25 6 0 0.937298 7.281657 10.646644 26 6 0 0.398995 6.469720 11.652112 27 6 0 0.031755 7.005731 12.875808 28 6 0 0.204988 8.373552 13.114585 29 6 0 0.748841 9.193449 12.120374 30 6 0 1.110791 8.647281 10.898960 31 6 0 -0.171803 8.933079 14.382102 32 1 0 4.280449 5.596792 0.408769 33 1 0 5.976182 8.836700 2.397721 34 1 0 0.844804 6.509505 4.642338 35 1 0 -0.460581 10.489126 4.752727 36 1 0 3.714539 8.343898 6.705533 37 1 0 0.453219 4.697167 9.323760 38 1 0 0.273882 5.404863 11.488631 39 1 0 -0.383025 6.370444 13.650122 40 1 0 0.883744 10.252671 12.308102 41 1 0 1.533035 9.275199 10.123571 42 1 0 5.318189 8.173787 4.796133 43 1 0 5.597726 6.424174 4.956829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183272 0.000000 3 F 5.978302 5.280708 0.000000 4 O 2.853950 4.948498 4.232262 0.000000 5 H 3.744244 5.139023 4.330077 0.977780 0.000000 6 N 7.609547 7.071090 4.029449 4.810131 4.096340 7 N 5.593883 6.062401 4.023064 2.740788 1.920291 8 N 5.649122 6.225541 2.980478 2.944914 2.500911 9 N 2.566652 5.587377 5.350443 4.209232 5.165102 10 N 9.358794 11.612824 12.265284 11.762229 12.730546 11 C 6.845318 6.583586 4.476156 4.009146 3.147370 12 C 6.916487 6.827359 3.005529 4.243581 3.747893 13 C 4.692498 6.153770 2.793471 2.416450 2.485866 14 C 3.363560 4.919404 2.995624 1.377118 1.907119 15 C 3.709012 3.696462 2.427038 2.486726 2.941882 16 C 3.592424 2.338147 3.600468 2.816380 3.173744 17 C 4.677431 1.340821 3.988083 4.147003 4.407685 18 C 5.578319 2.407405 3.564652 5.057499 5.358288 19 C 5.782600 3.573885 2.344135 4.860322 5.131150 20 C 5.116192 4.063087 1.351309 3.806430 4.071413 21 C 2.869609 4.857564 3.278433 2.401716 3.209902 22 C 1.743036 4.995850 4.694989 2.912522 3.871208 23 C 1.715247 5.972659 7.080004 4.522164 5.440973 24 C 2.544132 6.105116 6.669418 4.951028 5.917200 25 C 3.990941 7.101416 7.712380 6.406900 7.375327 26 C 4.709808 8.061434 9.057233 7.373150 8.331947 27 C 6.084836 9.116833 10.094330 8.707109 9.671471 28 C 6.770322 9.324982 9.968917 9.178866 10.147725 29 C 6.299633 8.518491 8.769780 8.430427 9.386603 30 C 4.982607 7.379758 7.560414 7.045545 8.000750 31 C 8.201850 10.573044 11.223050 10.607313 11.575900 32 H 7.356411 6.867356 5.441609 4.588755 3.643487 33 H 7.422338 7.291070 2.741838 4.934839 4.592062 34 H 3.027488 2.593439 4.473205 2.436162 2.791694 35 H 6.177061 2.685075 4.493458 6.018625 6.373151 36 H 3.736263 5.599163 3.081556 3.328979 4.061161 37 H 2.447566 6.565775 8.114238 5.294491 6.158452 38 H 4.437493 8.159274 9.405715 7.228037 8.158493 39 H 6.783935 9.927768 11.114546 9.500300 10.454301 40 H 7.123341 8.932710 8.899925 9.047126 9.983332 41 H 4.914789 6.886017 6.623645 6.595594 7.520157 42 H 5.282742 6.498342 2.261600 3.352193 3.519843 43 H 4.706744 6.984693 3.837672 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626932 6.153003 0.000000 10 N 15.695695 14.242923 13.680422 7.617885 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426481 12 C 1.320973 2.200158 1.341864 7.203068 14.611011 13 C 3.610250 2.432010 1.452469 4.904798 12.355752 14 C 4.483243 2.877790 2.440266 3.780548 11.381943 15 C 4.944239 3.761578 3.296686 3.595057 10.954775 16 C 5.571975 4.258206 4.221722 4.006290 11.084086 17 C 6.199357 5.243056 5.179134 4.761654 11.247161 18 C 6.495393 5.925315 5.559343 4.991213 11.047080 19 C 5.731916 5.409011 4.778851 4.963970 11.294182 20 C 4.797392 4.301417 3.553931 4.493557 11.409688 21 C 5.792055 4.344414 3.768661 2.407136 9.950652 22 C 7.092976 5.399511 5.050170 1.301007 8.877003 23 C 9.195573 7.254753 7.183071 2.305865 7.771763 24 C 9.309511 7.570094 7.258338 1.376535 6.867229 25 C 10.638437 8.983630 8.586461 2.458066 5.391642 26 C 11.814011 10.040125 9.743587 3.736207 4.832338 27 C 13.049080 11.342750 10.980035 4.875275 3.509521 28 C 13.227800 11.695883 11.193074 5.073891 2.595351 29 C 12.196367 10.810369 10.208163 4.226505 3.511738 30 C 10.869158 9.437173 8.868924 2.842952 4.834746 31 C 14.587528 13.102574 12.563651 6.476203 1.159509 32 H 2.149103 2.100317 3.130674 8.577839 16.182900 33 H 2.148062 3.228303 2.130207 7.348920 14.530926 34 H 5.852297 4.215800 4.461124 4.132589 11.218941 35 H 7.544674 7.008489 6.638999 5.379437 10.710407 36 H 6.048345 4.892946 4.047939 2.562474 9.712995 37 H 10.054416 8.032056 8.076298 3.348298 7.734672 38 H 11.853182 9.949968 9.785348 4.090174 5.634101 39 H 13.958138 12.179153 11.879088 5.838685 3.489160 40 H 12.516033 11.288046 10.588485 4.859938 3.492936 41 H 10.093414 8.813130 8.148603 2.473004 5.652676 42 H 3.932063 3.306639 2.066921 4.959674 12.149440 43 H 4.155088 2.788907 2.084426 5.108976 12.443431 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539106 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686848 4.132744 2.686099 1.563380 0.000000 16 C 5.084467 5.053697 3.897168 2.591247 1.483584 17 C 5.847879 5.775366 4.999208 3.828871 2.455605 18 C 6.439362 5.931815 5.313705 4.368636 2.813879 19 C 5.895253 5.007890 4.508551 3.878459 2.422870 20 C 4.925111 3.926899 3.180541 2.682213 1.473386 21 C 5.491765 4.803319 2.599233 1.472408 1.580953 22 C 6.619238 6.183606 3.883940 2.623135 2.681564 23 C 8.507476 8.410337 6.087212 4.796359 4.887148 24 C 8.804588 8.387373 6.040879 4.837709 4.725750 25 C 10.205476 9.659026 7.320130 6.190955 5.956628 26 C 11.289886 10.874733 8.486745 7.335906 7.195395 27 C 12.582514 12.067832 9.693328 8.585890 8.363964 28 C 12.895340 12.180126 9.884449 8.852855 8.488388 29 C 11.965424 11.114241 8.908404 7.936701 7.474195 30 C 10.600778 9.810960 7.582484 6.567889 6.143317 31 C 14.292715 13.517277 11.244646 10.247850 9.844554 32 H 1.080122 3.133693 4.462259 4.879613 5.460927 33 H 3.147863 1.079565 2.879458 4.061527 4.428808 34 H 5.126827 5.450673 4.160447 2.760790 2.222187 35 H 7.508967 6.985528 6.339662 5.355439 3.795520 36 H 5.968713 4.908457 2.759577 2.182832 2.211310 37 H 9.279260 9.333677 7.032231 5.738473 5.863276 38 H 11.217914 10.984754 8.575589 7.390819 7.389244 39 H 13.433977 13.003502 10.601013 9.479384 9.313335 40 H 12.393788 11.396966 9.300564 8.416585 7.856981 41 H 9.925083 9.005146 6.882728 5.942489 5.413661 42 H 4.143625 2.666274 1.086811 2.174709 2.892608 43 H 3.900785 3.178354 1.093416 2.121671 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345840 0.000000 20 C 2.442561 2.734662 2.355605 1.331784 0.000000 21 C 2.640680 3.723991 4.034382 3.615489 2.644888 22 C 3.105684 4.125793 4.617416 4.556181 3.865314 23 C 4.750441 5.575531 6.279854 6.590002 6.129376 24 C 4.831611 5.532130 5.924214 6.115381 5.739793 25 C 6.073000 6.588192 6.783754 7.001666 6.786454 26 C 7.186206 7.701181 8.007008 8.321166 8.112648 27 C 8.377462 8.781144 8.950309 9.268121 9.160161 28 C 8.614399 8.901411 8.841725 9.081964 9.078255 29 C 7.718890 7.966785 7.758363 7.896410 7.921200 30 C 6.409173 6.761315 6.653788 6.767226 6.689051 31 C 9.972724 10.184066 10.038582 10.283507 10.352383 32 H 5.621801 6.317607 7.038469 6.644154 5.774757 33 H 5.519284 6.145063 6.051947 4.955743 3.927646 34 H 1.082004 2.111288 3.399722 3.841138 3.429485 35 H 3.303434 2.191746 1.088083 2.158245 3.326449 36 H 3.480374 4.375913 4.345908 3.672895 2.713325 37 H 5.576533 6.345879 7.138308 7.554687 7.138184 38 H 7.280737 7.886029 8.374962 8.740839 8.453111 39 H 9.261440 9.674648 9.915272 10.283383 10.167998 40 H 8.182162 8.328795 7.933917 7.997329 8.113927 41 H 5.817854 6.133005 5.871520 5.859887 5.799055 42 H 4.297553 5.239018 5.254832 4.244340 2.943747 43 H 4.685356 5.886936 6.292710 5.536932 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861516 3.587724 2.540728 1.475755 0.000000 26 C 6.092562 4.721801 3.032783 2.509037 1.399992 27 C 7.276737 5.973670 4.413967 3.780143 2.421841 28 C 7.447446 6.309038 5.213379 4.271898 2.796292 29 C 6.484771 5.518027 4.950554 3.764155 2.421228 30 C 5.125492 4.133104 3.767882 2.484989 1.399533 31 C 8.825622 7.727407 6.625285 5.707724 4.232133 32 H 6.319303 7.334495 9.050991 9.470198 10.900895 33 H 5.016717 6.466790 8.799944 8.614398 9.790467 34 H 2.972930 3.099961 4.335938 4.720524 6.054458 35 H 4.843418 5.226954 6.636078 6.188761 6.854209 36 H 1.085254 2.125793 4.475722 3.903565 4.936981 37 H 4.931704 3.482444 1.080043 2.209837 2.943457 38 H 6.288755 4.841718 2.741827 2.737993 2.161346 39 H 8.219620 6.866913 5.077292 4.655015 3.405061 40 H 6.945131 6.153846 5.890045 4.632145 3.404443 41 H 4.471621 3.735338 4.030223 2.674308 2.145395 42 H 2.759441 4.155588 6.491565 6.216404 7.363191 43 H 3.069494 4.100684 6.082481 6.126077 7.404651 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926460 13.246266 13.629290 12.750290 11.375250 33 H 11.061255 12.185194 12.180820 11.044562 9.796886 34 H 7.024048 8.288384 8.698449 7.945677 6.617110 35 H 8.030940 8.852167 8.650971 7.577842 6.605889 36 H 6.242918 7.309301 7.307105 6.231983 4.945339 37 H 2.926790 4.257246 5.286566 5.303300 4.303145 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608528 9.725836 9.766339 8.692707 7.427711 43 H 8.476773 9.696827 9.971493 9.082783 7.770695 31 32 33 34 35 31 C 0.000000 32 H 15.040193 0.000000 33 H 13.469685 4.162744 0.000000 34 H 10.088122 5.528093 6.065079 0.000000 35 H 9.758562 8.079745 7.050425 4.189702 0.000000 36 H 8.624414 6.893191 4.890309 3.982104 5.084002 37 H 6.627249 9.743412 9.777979 5.035237 7.434793 38 H 4.584661 11.783580 11.266693 6.958298 8.471220 39 H 2.673483 14.059870 13.158209 9.092143 9.804753 40 H 2.675253 13.221533 11.231810 8.530929 7.677682 41 H 4.599849 10.745061 8.923149 6.177915 5.856115 42 H 11.072820 5.192954 2.573867 4.775423 6.225501 43 H 11.332159 4.806728 3.537308 4.764079 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584381 2.284658 0.000000 39 H 8.301317 4.713445 2.456810 0.000000 40 H 6.560914 6.321018 4.954261 4.298536 0.000000 41 H 4.160440 4.771171 4.292826 4.954337 2.479760 42 H 2.499287 7.500281 8.826183 10.684054 8.967482 43 H 3.207756 6.965528 8.488035 10.552042 9.535210 41 42 43 41 H 0.000000 42 H 6.627374 0.000000 43 H 7.165561 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237862 0.0641713 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9868991801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9528157220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000060 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2456 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1802 1752. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001248 -0.000000249 0.000000105 2 9 -0.000000196 -0.000001785 0.000000092 3 9 -0.000001104 0.000000826 -0.000000231 4 8 0.000001087 0.000000619 0.000000429 5 1 0.000001160 0.000000455 0.000000078 6 7 -0.000000390 0.000001401 0.000000016 7 7 0.000000675 0.000000986 -0.000000043 8 7 0.000000292 0.000001244 0.000000152 9 7 0.000000185 0.000000051 -0.000000010 10 7 -0.000000878 -0.000000811 -0.000000070 11 6 0.000000968 0.000000795 -0.000000062 12 6 -0.000000152 0.000001207 -0.000000296 13 6 0.000000195 0.000001397 -0.000000055 14 6 -0.000000046 -0.000000463 -0.000000101 15 6 0.000000412 0.000000703 0.000000442 16 6 -0.000000142 -0.000000822 0.000000105 17 6 -0.000000492 -0.000001558 -0.000000073 18 6 -0.000000959 -0.000000344 -0.000000099 19 6 -0.000001553 -0.000001207 -0.000000001 20 6 -0.000001462 0.000000306 -0.000000378 21 6 -0.000000333 0.000000754 -0.000000726 22 6 0.000000387 0.000000058 0.000000332 23 6 0.000001164 -0.000000576 0.000000125 24 6 0.000000456 -0.000000325 0.000000118 25 6 0.000000238 -0.000000416 -0.000000049 26 6 0.000000708 -0.000000661 0.000000258 27 6 0.000000380 -0.000000857 -0.000000046 28 6 -0.000000370 -0.000000496 0.000000132 29 6 -0.000000677 -0.000000415 -0.000000130 30 6 -0.000000506 -0.000000138 0.000000006 31 6 -0.000000444 -0.000000727 -0.000000178 32 1 0.000000852 0.000000699 0.000000144 33 1 -0.000000667 0.000001627 -0.000000109 34 1 0.000000511 -0.000000840 0.000000098 35 1 -0.000001584 -0.000001584 -0.000000168 36 1 -0.000000458 0.000000693 -0.000000005 37 1 0.000001510 -0.000000659 0.000000169 38 1 0.000001144 -0.000000620 0.000000184 39 1 0.000000691 -0.000000860 0.000000069 40 1 -0.000001287 -0.000000318 -0.000000159 41 1 -0.000000797 -0.000000138 -0.000000057 42 1 -0.000000272 0.000001403 -0.000000065 43 1 0.000000507 0.000001643 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 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 0.000000429 RMS 0.000000129 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 20 35 DE= -2.91D-11 DEPred=-5.13D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00235 0.00438 0.00907 0.01133 Eigenvalues --- 0.01352 0.01556 0.01590 0.01665 0.01811 Eigenvalues --- 0.01862 0.01914 0.02002 0.02039 0.02098 Eigenvalues --- 0.02107 0.02152 0.02161 0.02195 0.02203 Eigenvalues --- 0.02213 0.02227 0.02244 0.02339 0.02372 Eigenvalues --- 0.02460 0.02517 0.02538 0.02592 0.02613 Eigenvalues --- 0.02938 0.03588 0.04472 0.05177 0.05344 Eigenvalues --- 0.05674 0.05802 0.06417 0.06458 0.07252 Eigenvalues --- 0.08010 0.08938 0.09241 0.10548 0.12100 Eigenvalues --- 0.13042 0.14922 0.15820 0.15842 0.15976 Eigenvalues --- 0.15989 0.15992 0.16002 0.16008 0.16129 Eigenvalues --- 0.16687 0.17209 0.18612 0.20301 0.21274 Eigenvalues --- 0.22003 0.22536 0.22724 0.22924 0.23811 Eigenvalues --- 0.23865 0.23988 0.24359 0.24605 0.24919 Eigenvalues --- 0.24953 0.25106 0.25971 0.26413 0.27537 Eigenvalues --- 0.29630 0.29979 0.30718 0.31434 0.32990 Eigenvalues --- 0.33199 0.33461 0.34339 0.34743 0.34994 Eigenvalues --- 0.35107 0.35261 0.35283 0.35369 0.35399 Eigenvalues --- 0.35426 0.35491 0.35623 0.35771 0.35932 Eigenvalues --- 0.36028 0.36359 0.36828 0.40026 0.41518 Eigenvalues --- 0.42516 0.42811 0.44549 0.45789 0.46168 Eigenvalues --- 0.46485 0.47255 0.48031 0.49052 0.49845 Eigenvalues --- 0.50512 0.51533 0.51665 0.53084 0.53814 Eigenvalues --- 0.54304 0.56548 0.57013 0.58263 0.60298 Eigenvalues --- 0.64311 0.67065 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.32564655D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54709 0.45291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 -0.00000 0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 0.00000 2.21099 A14 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 -0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 -0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 0.00000 -0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A20 1.90893 -0.00000 -0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 -0.00000 -0.00000 -0.00000 -0.00000 -3.11927 D93 3.13367 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 -0.00000 0.00000 -0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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 0.000028 0.000004 NO Predicted change in Energy=-3.769282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669510 5.269948 7.278476 2 9 0 -1.115089 8.032168 3.889891 3 9 0 3.891399 9.710684 3.949327 4 8 0 3.114484 5.648256 4.846618 5 1 0 3.310400 5.419890 3.916285 6 7 0 5.280805 7.424236 0.936336 7 7 0 4.419072 6.009501 2.463453 8 7 0 4.982858 7.078444 3.075669 9 7 0 2.048221 7.513502 8.466227 10 7 0 -0.476285 9.384190 15.405937 11 6 0 4.621301 6.267858 1.183443 12 6 0 5.485272 7.908090 2.148378 13 6 0 4.947649 7.189140 4.523486 14 6 0 3.542144 6.942836 5.040576 15 6 0 2.431901 8.038000 4.930403 16 6 0 1.069206 7.566250 4.581781 17 6 0 0.118704 8.445156 4.213926 18 6 0 0.358885 9.865659 4.401075 19 6 0 1.646202 10.254500 4.347228 20 6 0 2.668991 9.406420 4.438386 21 6 0 3.080855 7.565713 6.292463 22 6 0 2.302038 6.892523 7.351515 23 6 0 1.021337 5.485252 8.851877 24 6 0 1.322193 6.728959 9.333536 25 6 0 0.937307 7.281654 10.646641 26 6 0 0.398978 6.469724 11.652100 27 6 0 0.031720 7.005742 12.875788 28 6 0 0.204960 8.373562 13.114566 29 6 0 0.748840 9.193451 12.120364 30 6 0 1.110808 8.647277 10.898957 31 6 0 -0.171851 8.933095 14.382074 32 1 0 4.280416 5.596800 0.408755 33 1 0 5.976173 8.836699 2.397699 34 1 0 0.844809 6.509506 4.642371 35 1 0 -0.460572 10.489128 4.752786 36 1 0 3.714569 8.343889 6.705533 37 1 0 0.453265 4.697150 9.323770 38 1 0 0.273855 5.404869 11.488619 39 1 0 -0.383083 6.370460 13.650095 40 1 0 0.883749 10.252672 12.308092 41 1 0 1.533072 9.275190 10.123574 42 1 0 5.318198 8.173783 4.796117 43 1 0 5.597734 6.424169 4.956807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183277 0.000000 3 F 5.978307 5.280707 0.000000 4 O 2.853945 4.948499 4.232263 0.000000 5 H 3.744240 5.139031 4.330077 0.977780 0.000000 6 N 7.609544 7.071105 4.029443 4.810131 4.096339 7 N 5.593879 6.062413 4.023061 2.740789 1.920291 8 N 5.649117 6.225552 2.980478 2.944915 2.500910 9 N 2.566653 5.587342 5.350448 4.209231 5.165102 10 N 9.358795 11.612724 12.265283 11.762230 12.730545 11 C 6.845314 6.583602 4.476151 4.009147 3.147370 12 C 6.916483 6.827373 3.005527 4.243582 3.747893 13 C 4.692490 6.153773 2.793476 2.416450 2.485864 14 C 3.363556 4.919404 2.995628 1.377117 1.907118 15 C 3.709016 3.696463 2.427038 2.486728 2.941886 16 C 3.592427 2.338147 3.600468 2.816381 3.173751 17 C 4.677437 1.340821 3.988083 4.147005 4.407692 18 C 5.578327 2.407405 3.564652 5.057502 5.358295 19 C 5.782605 3.573884 2.344135 4.860322 5.131152 20 C 5.116198 4.063087 1.351309 3.806431 4.071415 21 C 2.869608 4.857559 3.278440 2.401717 3.209902 22 C 1.743036 4.995837 4.694996 2.912521 3.871208 23 C 1.715247 5.972638 7.080009 4.522160 5.440969 24 C 2.544133 6.105077 6.669423 4.951026 5.917198 25 C 3.990941 7.101357 7.712383 6.406899 7.375325 26 C 4.709809 8.061360 9.057237 7.373152 8.331949 27 C 6.084836 9.116747 10.094332 8.707111 9.671472 28 C 6.770322 9.324897 9.968918 9.178866 10.147724 29 C 6.299633 8.518421 8.769780 8.430425 9.386600 30 C 4.982608 7.379701 7.560415 7.045542 8.000747 31 C 8.201851 10.572950 11.223050 10.607313 11.575898 32 H 7.356407 6.867371 5.441602 4.588755 3.643486 33 H 7.422334 7.291084 2.741840 4.934840 4.592062 34 H 3.027489 2.593439 4.473205 2.436163 2.791702 35 H 6.177070 2.685075 4.493459 6.018627 6.373157 36 H 3.736260 5.599161 3.081569 3.328979 4.061160 37 H 2.447565 6.565754 8.114242 5.294486 6.158447 38 H 4.437495 8.159200 9.405721 7.228042 8.158497 39 H 6.783936 9.927673 11.114548 9.500303 10.454303 40 H 7.123341 8.932642 8.899924 9.047122 9.983328 41 H 4.914790 6.885976 6.623646 6.595589 7.520151 42 H 5.282735 6.498344 2.261608 3.352193 3.519842 43 H 4.706731 6.984695 3.837678 2.603981 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626934 6.153006 0.000000 10 N 15.695696 14.242926 13.680432 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426479 12 C 1.320973 2.200158 1.341865 7.203071 14.611020 13 C 3.610250 2.432010 1.452469 4.904804 12.355770 14 C 4.483244 2.877791 2.440268 3.780549 11.381946 15 C 4.944242 3.761582 3.296690 3.595047 10.954752 16 C 5.571984 4.258214 4.221730 4.006267 11.084034 17 C 6.199368 5.243066 5.179143 4.761626 11.247085 18 C 6.495403 5.925323 5.559352 4.991188 11.047005 19 C 5.731921 5.409014 4.778856 4.963954 11.294133 20 C 4.797393 4.301419 3.553935 4.493551 11.409665 21 C 5.792055 4.344415 3.768662 2.407137 9.950654 22 C 7.092975 5.399511 5.050171 1.301007 8.877004 23 C 9.195571 7.254750 7.183070 2.305865 7.771763 24 C 9.309510 7.570094 7.258341 1.376535 6.867229 25 C 10.638436 8.983631 8.586466 2.458066 5.391642 26 C 11.814014 10.040129 9.743597 3.736210 4.832338 27 C 13.049083 11.342755 10.980045 4.875277 3.509521 28 C 13.227801 11.695885 11.193083 5.073891 2.595351 29 C 12.196364 10.810368 10.208167 4.226504 3.511739 30 C 10.869155 9.437171 8.868926 2.842950 4.834746 31 C 14.587529 13.102576 12.563660 6.476203 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182892 33 H 2.148062 3.228302 2.130206 7.348924 14.530940 34 H 5.852306 4.215809 4.461131 4.132564 11.218889 35 H 7.544684 7.008497 6.639007 5.379409 10.710311 36 H 6.048346 4.892947 4.047940 2.562480 9.713008 37 H 10.054412 8.032051 8.076295 3.348298 7.734672 38 H 11.853189 9.949976 9.785362 4.090179 5.634100 39 H 13.958142 12.179160 11.879101 5.838687 3.489160 40 H 12.516029 11.288043 10.588487 4.859935 3.492936 41 H 10.093408 8.813126 8.148601 2.472999 5.652677 42 H 3.932064 3.306639 2.066921 4.959681 12.149462 43 H 4.155089 2.788908 2.084426 5.108984 12.443462 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615559 1.517726 0.000000 15 C 4.686852 4.132748 2.686099 1.563381 0.000000 16 C 5.084476 5.053706 3.897170 2.591247 1.483585 17 C 5.847891 5.775377 4.999211 3.828872 2.455606 18 C 6.439372 5.931826 5.313708 4.368638 2.813880 19 C 5.895258 5.007897 4.508553 3.878459 2.422868 20 C 4.925113 3.926902 3.180543 2.682215 1.473386 21 C 5.491766 4.803320 2.599232 1.472408 1.580951 22 C 6.619237 6.183606 3.883940 2.623135 2.681561 23 C 8.507473 8.410336 6.087210 4.796356 4.887144 24 C 8.804586 8.387375 6.040884 4.837709 4.725740 25 C 10.205474 9.659030 7.320139 6.190956 5.956614 26 C 11.289887 10.874742 8.486761 7.335910 7.195379 27 C 12.582514 12.067841 9.693346 8.585895 8.363945 28 C 12.895339 12.180132 9.884463 8.852858 8.488368 29 C 11.965420 11.114244 8.908412 7.936700 7.474175 30 C 10.600774 9.810961 7.582490 6.567888 6.143301 31 C 14.292714 13.517285 11.244662 10.247852 9.844532 32 H 1.080122 3.133693 4.462259 4.879613 5.460930 33 H 3.147863 1.079564 2.879459 4.061529 4.428812 34 H 5.126838 5.450681 4.160448 2.760789 2.222188 35 H 7.508978 6.985539 6.339665 5.355441 3.795521 36 H 5.968714 4.908458 2.759576 2.182833 2.211310 37 H 9.279255 9.333674 7.032228 5.738469 5.863272 38 H 11.217919 10.984766 8.575608 7.390827 7.389232 39 H 13.433979 13.003514 10.601034 9.479390 9.313316 40 H 12.393782 11.396966 9.300570 8.416583 7.856961 41 H 9.925077 9.005143 6.882727 5.942484 5.413646 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900786 3.178355 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723987 4.034380 3.615487 2.644890 22 C 3.105674 4.125783 4.617411 4.556178 3.865315 23 C 4.750428 5.575515 6.279845 6.589996 6.129375 24 C 4.831587 5.532100 5.924189 6.115365 5.739787 25 C 6.072966 6.588146 6.783712 7.001639 6.786442 26 C 7.186167 7.701125 8.006956 8.321133 8.112634 27 C 8.377417 8.781079 8.950247 9.268081 9.160143 28 C 8.614354 8.901346 8.841661 9.081923 9.078235 29 C 7.718850 7.966729 7.758308 7.896374 7.921182 30 C 6.409139 6.761269 6.653744 6.767198 6.689037 31 C 9.972674 10.183994 10.038511 10.283461 10.352360 32 H 5.621810 6.317618 7.038478 6.644157 5.774757 33 H 5.519292 6.145074 6.051958 4.955752 3.927651 34 H 1.082004 2.111288 3.399722 3.841136 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375912 4.345909 3.672898 2.713331 37 H 5.576521 6.345864 7.138300 7.554681 7.138183 38 H 7.280699 7.885974 8.374913 8.740808 8.453099 39 H 9.261392 9.674577 9.915206 10.283341 10.167979 40 H 8.182123 8.328741 7.933862 7.997292 8.113908 41 H 5.817828 6.132972 5.871488 5.859866 5.799044 42 H 4.297554 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886938 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509038 1.399992 27 C 7.276741 5.973672 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271899 2.796292 29 C 6.484770 5.518026 4.950556 3.764155 2.421228 30 C 5.125490 4.133102 3.767884 2.484989 1.399533 31 C 8.825624 7.727407 6.625285 5.707725 4.232133 32 H 6.319303 7.334493 9.050986 9.470194 10.900890 33 H 5.016718 6.466791 8.799944 8.614402 9.790474 34 H 2.972925 3.099949 4.335920 4.720496 6.054422 35 H 4.843415 5.226947 6.636066 6.188731 6.854158 36 H 1.085254 2.125794 4.475723 3.903570 4.936989 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288763 4.841722 2.741825 2.737994 2.161347 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945128 6.153844 5.890046 4.632145 3.404443 41 H 4.471617 3.735334 4.030226 2.674308 2.145395 42 H 2.759440 4.155588 6.491564 6.216409 7.363201 43 H 3.069492 4.100682 6.082479 6.126084 7.404665 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926456 13.246262 13.629284 12.750282 11.375243 33 H 11.061267 12.185208 12.180831 11.044568 9.796890 34 H 7.024006 8.288337 8.698403 7.945637 6.617076 35 H 8.030876 8.852090 8.650891 7.577774 6.605836 36 H 6.242929 7.309314 7.307116 6.231990 4.945344 37 H 2.926788 4.257244 5.286567 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725856 9.766356 8.692718 7.427718 43 H 8.476797 9.696855 9.971518 9.082799 7.770706 31 32 33 34 35 31 C 0.000000 32 H 15.040186 0.000000 33 H 13.469697 4.162744 0.000000 34 H 10.088072 5.528103 6.065087 0.000000 35 H 9.758473 8.079755 7.050436 4.189702 0.000000 36 H 8.624425 6.893191 4.890311 3.982100 5.084002 37 H 6.627249 9.743405 9.777977 5.035220 7.434783 38 H 4.584660 11.783580 11.266709 6.958257 8.471158 39 H 2.673483 14.059866 13.158225 9.092093 9.804669 40 H 2.675253 13.221524 11.231814 8.530890 7.677614 41 H 4.599849 10.745053 8.923148 6.177889 5.856076 42 H 11.072840 5.192954 2.573868 4.775423 6.225503 43 H 11.332188 4.806729 3.537308 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584396 2.284650 0.000000 39 H 8.301332 4.713441 2.456809 0.000000 40 H 6.560919 6.321022 4.954261 4.298536 0.000000 41 H 4.160440 4.771176 4.292827 4.954337 2.479759 42 H 2.499286 7.500280 8.826204 10.684077 8.967490 43 H 3.207752 6.965524 8.488064 10.552076 9.535223 41 42 43 41 H 0.000000 42 H 6.627374 0.000000 43 H 7.165562 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237876 0.0641714 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9877750031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9536915326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000044 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001162 -0.000000218 0.000000147 2 9 -0.000000374 -0.000001897 -0.000000033 3 9 -0.000001181 0.000000673 -0.000000120 4 8 0.000001055 0.000000383 0.000000154 5 1 0.000001056 0.000000409 0.000000059 6 7 0.000000071 0.000001181 0.000000100 7 7 0.000000696 0.000000800 0.000000024 8 7 0.000000196 0.000001284 -0.000000039 9 7 0.000000121 -0.000000049 0.000000083 10 7 -0.000000701 -0.000000854 -0.000000104 11 6 0.000000543 0.000000876 0.000000033 12 6 -0.000000285 0.000001490 -0.000000137 13 6 0.000000156 0.000001285 -0.000000015 14 6 0.000000287 0.000000508 -0.000000049 15 6 -0.000000290 0.000000081 0.000000017 16 6 -0.000000064 -0.000000706 0.000000057 17 6 -0.000000269 -0.000001383 0.000000042 18 6 -0.000001382 -0.000001075 -0.000000154 19 6 -0.000001346 -0.000000343 -0.000000167 20 6 -0.000000817 -0.000000021 -0.000000114 21 6 -0.000000107 0.000000470 -0.000000122 22 6 0.000000338 0.000000106 0.000000059 23 6 0.000001072 -0.000000367 0.000000131 24 6 0.000000496 -0.000000270 0.000000132 25 6 0.000000200 -0.000000400 0.000000013 26 6 0.000000741 -0.000000572 -0.000000004 27 6 0.000000442 -0.000000970 0.000000035 28 6 -0.000000236 -0.000000666 -0.000000152 29 6 -0.000000670 -0.000000261 -0.000000315 30 6 -0.000000553 -0.000000376 -0.000000108 31 6 -0.000000740 -0.000000520 0.000000356 32 1 0.000000946 0.000000655 0.000000108 33 1 -0.000000743 0.000001661 -0.000000129 34 1 0.000000531 -0.000000744 0.000000083 35 1 -0.000001562 -0.000001473 -0.000000177 36 1 -0.000000372 0.000000797 -0.000000055 37 1 0.000001522 -0.000000720 0.000000214 38 1 0.000001249 -0.000000676 0.000000213 39 1 0.000000789 -0.000000904 0.000000211 40 1 -0.000001327 -0.000000252 -0.000000130 41 1 -0.000000884 -0.000000098 -0.000000100 42 1 -0.000000356 0.000001518 -0.000000087 43 1 0.000000592 0.000001638 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000688 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 0.000000097 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 20 36 DE= -1.14D-11 DEPred=-3.77D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00139 0.00240 0.00363 0.00956 0.01118 Eigenvalues --- 0.01352 0.01546 0.01574 0.01673 0.01809 Eigenvalues --- 0.01862 0.01900 0.01988 0.02045 0.02096 Eigenvalues --- 0.02105 0.02152 0.02161 0.02194 0.02204 Eigenvalues --- 0.02213 0.02229 0.02241 0.02340 0.02387 Eigenvalues --- 0.02454 0.02518 0.02535 0.02592 0.02633 Eigenvalues --- 0.03018 0.03600 0.04355 0.05198 0.05341 Eigenvalues --- 0.05684 0.05819 0.06451 0.06486 0.07164 Eigenvalues --- 0.08036 0.09006 0.09252 0.10529 0.12077 Eigenvalues --- 0.13058 0.15097 0.15840 0.15888 0.15977 Eigenvalues --- 0.15992 0.16001 0.16005 0.16007 0.16130 Eigenvalues --- 0.16777 0.17283 0.18610 0.20415 0.21322 Eigenvalues --- 0.22006 0.22538 0.22810 0.22972 0.23812 Eigenvalues --- 0.23878 0.24063 0.24382 0.24600 0.24954 Eigenvalues --- 0.24976 0.25215 0.25982 0.26562 0.27654 Eigenvalues --- 0.29663 0.30096 0.30721 0.31524 0.32968 Eigenvalues --- 0.33312 0.33682 0.34340 0.34938 0.34993 Eigenvalues --- 0.35107 0.35278 0.35289 0.35367 0.35400 Eigenvalues --- 0.35426 0.35505 0.35620 0.35777 0.35940 Eigenvalues --- 0.36046 0.36366 0.36885 0.40146 0.41771 Eigenvalues --- 0.42492 0.42719 0.44988 0.45799 0.46268 Eigenvalues --- 0.46700 0.47427 0.48041 0.49112 0.49980 Eigenvalues --- 0.50533 0.51409 0.51825 0.53389 0.53950 Eigenvalues --- 0.54316 0.56570 0.57160 0.58270 0.60311 Eigenvalues --- 0.64398 0.67172 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.38291180D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44884 0.55116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.862956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669489 5.269956 7.278470 2 9 0 -1.115085 8.032173 3.889868 3 9 0 3.891404 9.710685 3.949335 4 8 0 3.114478 5.648257 4.846618 5 1 0 3.310400 5.419890 3.916287 6 7 0 5.280809 7.424233 0.936342 7 7 0 4.419080 6.009495 2.463459 8 7 0 4.982860 7.078441 3.075674 9 7 0 2.048217 7.513503 8.466228 10 7 0 -0.476266 9.384181 15.405949 11 6 0 4.621310 6.267852 1.183449 12 6 0 5.485272 7.908089 2.148384 13 6 0 4.947647 7.189138 4.523491 14 6 0 3.542140 6.942837 5.040577 15 6 0 2.431898 8.038002 4.930399 16 6 0 1.069205 7.566253 4.581770 17 6 0 0.118706 8.445160 4.213909 18 6 0 0.358887 9.865663 4.401059 19 6 0 1.646205 10.254504 4.347219 20 6 0 2.668992 9.406422 4.438383 21 6 0 3.080847 7.565715 6.292462 22 6 0 2.302028 6.892526 7.351513 23 6 0 1.021320 5.485258 8.851872 24 6 0 1.322186 6.728962 9.333535 25 6 0 0.937306 7.281654 10.646643 26 6 0 0.398994 6.469720 11.652108 27 6 0 0.031741 7.005735 12.875798 28 6 0 0.204969 8.373557 13.114573 29 6 0 0.748832 9.193452 12.120364 30 6 0 1.110794 8.647280 10.898955 31 6 0 -0.171837 8.933088 14.382084 32 1 0 4.280429 5.596792 0.408761 33 1 0 5.976169 8.836700 2.397705 34 1 0 0.844806 6.509510 4.642360 35 1 0 -0.460572 10.489133 4.752764 36 1 0 3.714560 8.343891 6.705533 37 1 0 0.453243 4.697159 9.323764 38 1 0 0.273882 5.404863 11.488629 39 1 0 -0.383048 6.370449 13.650110 40 1 0 0.883731 10.252674 12.308090 41 1 0 1.533045 9.275196 10.123568 42 1 0 5.318197 8.173781 4.796123 43 1 0 5.597729 6.424167 4.956815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183273 0.000000 3 F 5.978305 5.280708 0.000000 4 O 2.853946 4.948498 4.232263 0.000000 5 H 3.744241 5.139031 4.330079 0.977780 0.000000 6 N 7.609542 7.071094 4.029446 4.810129 4.096337 7 N 5.593881 6.062414 4.023068 2.740790 1.920291 8 N 5.649118 6.225549 2.980481 2.944914 2.500909 9 N 2.566653 5.587358 5.350446 4.209231 5.165102 10 N 9.358794 11.612758 12.265283 11.762229 12.730545 11 C 6.845314 6.583598 4.476158 4.009146 3.147369 12 C 6.916482 6.827362 3.005527 4.243580 3.747891 13 C 4.692493 6.153772 2.793475 2.416450 2.485863 14 C 3.363557 4.919404 2.995627 1.377117 1.907118 15 C 3.709014 3.696462 2.427038 2.486727 2.941887 16 C 3.592424 2.338147 3.600468 2.816380 3.173752 17 C 4.677433 1.340821 3.988083 4.147004 4.407692 18 C 5.578324 2.407404 3.564653 5.057501 5.358296 19 C 5.782602 3.573884 2.344135 4.860322 5.131154 20 C 5.116195 4.063087 1.351309 3.806431 4.071417 21 C 2.869609 4.857561 3.278437 2.401716 3.209902 22 C 1.743036 4.995843 4.694993 2.912521 3.871208 23 C 1.715247 5.972645 7.080007 4.522161 5.440970 24 C 2.544132 6.105093 6.669421 4.951026 5.917199 25 C 3.990941 7.101380 7.712381 6.406899 7.375326 26 C 4.709809 8.061394 9.057235 7.373150 8.331947 27 C 6.084836 9.116783 10.094331 8.707109 9.671471 28 C 6.770322 9.324928 9.968917 9.178866 10.147725 29 C 6.299632 8.518441 8.769779 8.430425 9.386601 30 C 4.982607 7.379716 7.560414 7.045543 8.000748 31 C 8.201850 10.572983 11.223050 10.607313 11.575899 32 H 7.356407 6.867369 5.441610 4.588754 3.643486 33 H 7.422333 7.291070 2.741834 4.934837 4.592060 34 H 3.027486 2.593439 4.473205 2.436162 2.791703 35 H 6.177067 2.685075 4.493459 6.018626 6.373158 36 H 3.736261 5.599162 3.081563 3.328979 4.061160 37 H 2.447566 6.565759 8.114240 5.294487 6.158449 38 H 4.437495 8.159238 9.405718 7.228038 8.158494 39 H 6.783936 9.927715 11.114547 9.500300 10.454301 40 H 7.123340 8.932657 8.899924 9.047124 9.983330 41 H 4.914789 6.885980 6.623645 6.595591 7.520154 42 H 5.282738 6.498344 2.261606 3.352193 3.519841 43 H 4.706735 6.984694 3.837677 2.603981 2.706132 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626935 6.153005 0.000000 10 N 15.695695 14.242927 13.680430 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426481 12 C 1.320973 2.200158 1.341865 7.203068 14.611017 13 C 3.610250 2.432010 1.452469 4.904802 12.355765 14 C 4.483242 2.877792 2.440268 3.780549 11.381946 15 C 4.944239 3.761586 3.296690 3.595051 10.954760 16 C 5.571978 4.258217 4.221728 4.006277 11.084051 17 C 6.199359 5.243068 5.179141 4.761639 11.247111 18 C 6.495395 5.925326 5.559350 4.991201 11.047032 19 C 5.731916 5.409019 4.778856 4.963963 11.294151 20 C 4.797391 4.301424 3.553936 4.493555 11.409673 21 C 5.792053 4.344417 3.768662 2.407137 9.950654 22 C 7.092974 5.399512 5.050171 1.301007 8.877004 23 C 9.195569 7.254752 7.183070 2.305865 7.771762 24 C 9.309509 7.570095 7.258340 1.376535 6.867229 25 C 10.638435 8.983632 8.586464 2.458066 5.391642 26 C 11.814011 10.040128 9.743592 3.736208 4.832338 27 C 13.049080 11.342753 10.980041 4.875276 3.509521 28 C 13.227800 11.695886 11.193081 5.073891 2.595351 29 C 12.196365 10.810371 10.208168 4.226505 3.511739 30 C 10.869156 9.437175 8.868928 2.842952 4.834747 31 C 14.587528 13.102577 12.563658 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577839 16.182896 33 H 2.148062 3.228303 2.130206 7.348920 14.530935 34 H 5.852300 4.215810 4.461129 4.132573 11.218905 35 H 7.544677 7.008500 6.639006 5.379424 10.710347 36 H 6.048345 4.892948 4.047940 2.562477 9.713005 37 H 10.054411 8.032053 8.076296 3.348298 7.734671 38 H 11.853183 9.949972 9.785354 4.090176 5.634100 39 H 13.958138 12.179157 11.879095 5.838686 3.489160 40 H 12.516031 11.288048 10.588490 4.859938 3.492936 41 H 10.093411 8.813131 8.148605 2.473003 5.652677 42 H 3.932064 3.306639 2.066921 4.959678 12.149456 43 H 4.155090 2.788905 2.084425 5.108979 12.443452 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061730 3.615557 1.517726 0.000000 15 C 4.686853 4.132744 2.686100 1.563381 0.000000 16 C 5.084475 5.053699 3.897169 2.591247 1.483585 17 C 5.847889 5.775368 4.999210 3.828871 2.455605 18 C 6.439371 5.931817 5.313708 4.368638 2.813880 19 C 5.895259 5.007891 4.508554 3.878460 2.422869 20 C 4.925116 3.926898 3.180544 2.682215 1.473386 21 C 5.491766 4.803318 2.599233 1.472408 1.580951 22 C 6.619238 6.183604 3.883940 2.623135 2.681562 23 C 8.507473 8.410335 6.087211 4.796357 4.887145 24 C 8.804587 8.387373 6.040882 4.837709 4.725744 25 C 10.205475 9.659028 7.320135 6.190956 5.956619 26 C 11.289886 10.874736 8.486753 7.335908 7.195386 27 C 12.582514 12.067836 9.693338 8.585892 8.363952 28 C 12.895340 12.180129 9.884459 8.852857 8.488375 29 C 11.965423 11.114244 8.908412 7.936701 7.474181 30 C 10.600777 9.810961 7.582491 6.567889 6.143305 31 C 14.292715 13.517282 11.244658 10.247852 9.844540 32 H 1.080122 3.133693 4.462258 4.879613 5.460932 33 H 3.147863 1.079564 2.879459 4.061525 4.428805 34 H 5.126835 5.450675 4.160447 2.760789 2.222187 35 H 7.508977 6.985530 6.339665 5.355441 3.795521 36 H 5.968714 4.908457 2.759577 2.182833 2.211309 37 H 9.279256 9.333673 7.032229 5.738470 5.863272 38 H 11.217915 10.984758 8.575597 7.390822 7.389238 39 H 13.433977 13.003507 10.601024 9.479387 9.313324 40 H 12.393786 11.396968 9.300572 8.416585 7.856966 41 H 9.925081 9.005145 6.882733 5.942488 5.413649 42 H 4.143625 2.666276 1.086811 2.174709 2.892609 43 H 3.900785 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442560 2.734662 2.355606 1.331783 0.000000 21 C 2.640677 3.723989 4.034382 3.615488 2.644889 22 C 3.105678 4.125788 4.617415 4.556180 3.865315 23 C 4.750432 5.575521 6.279849 6.589999 6.129375 24 C 4.831596 5.532113 5.924201 6.115372 5.739790 25 C 6.072979 6.588165 6.783730 7.001650 6.786447 26 C 7.186184 7.701151 8.006982 8.321149 8.112640 27 C 8.377435 8.781107 8.950275 9.268099 9.160151 28 C 8.614369 8.901370 8.841686 9.081939 9.078242 29 C 7.718861 7.966746 7.758325 7.896385 7.921187 30 C 6.409148 6.761282 6.653757 6.767206 6.689041 31 C 9.972691 10.184020 10.038537 10.283478 10.352368 32 H 5.621810 6.317618 7.038479 6.644161 5.774762 33 H 5.519283 6.145062 6.051946 4.955741 3.927642 34 H 1.082004 2.111287 3.399722 3.841136 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480373 4.375913 4.345910 3.672898 2.713329 37 H 5.576523 6.345868 7.138302 7.554683 7.138182 38 H 7.280717 7.886003 8.374940 8.740825 8.453106 39 H 9.261412 9.674609 9.915237 10.283361 10.167988 40 H 8.182131 8.328753 7.933876 7.997302 8.113913 41 H 5.817831 6.132976 5.871492 5.859869 5.799045 42 H 4.297554 5.239020 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092564 4.721802 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271898 2.796292 29 C 6.484772 5.518027 4.950554 3.764155 2.421228 30 C 5.125492 4.133104 3.767882 2.484989 1.399533 31 C 8.825624 7.727407 6.625284 5.707725 4.232133 32 H 6.319303 7.334494 9.050986 9.470195 10.900892 33 H 5.016715 6.466788 8.799941 8.614398 9.790469 34 H 2.972926 3.099953 4.335925 4.720506 6.054434 35 H 4.843417 5.226953 6.636072 6.188746 6.854180 36 H 1.085254 2.125793 4.475723 3.903568 4.936986 37 H 4.931704 3.482444 1.080043 2.209837 2.943457 38 H 6.288759 4.841719 2.741827 2.737994 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945131 6.153845 5.890045 4.632145 3.404443 41 H 4.471621 3.735337 4.030223 2.674308 2.145395 42 H 2.759440 4.155588 6.491565 6.216407 7.363198 43 H 3.069492 4.100681 6.082478 6.126080 7.404659 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926457 13.246263 13.629287 12.750286 11.375247 33 H 11.061259 12.185200 12.180826 11.044566 9.796888 34 H 7.024023 8.288355 8.698417 7.945647 6.617084 35 H 8.030908 8.852125 8.650922 7.577796 6.605852 36 H 6.242924 7.309309 7.307113 6.231990 4.945345 37 H 2.926790 4.257245 5.286566 5.303300 4.303145 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608537 9.725847 9.766352 8.692718 7.427719 43 H 8.476784 9.696842 9.971509 9.082796 7.770705 31 32 33 34 35 31 C 0.000000 32 H 15.040189 0.000000 33 H 13.469692 4.162744 0.000000 34 H 10.088088 5.528102 6.065078 0.000000 35 H 9.758506 8.079755 7.050423 4.189702 0.000000 36 H 8.624423 6.893192 4.890309 3.982101 5.084004 37 H 6.627248 9.743406 9.777975 5.035224 7.434787 38 H 4.584661 11.783579 11.266698 6.958276 8.471193 39 H 2.673483 14.059867 13.158216 9.092113 9.804709 40 H 2.675253 13.221529 11.231814 8.530898 7.677631 41 H 4.599849 10.745057 8.923150 6.177891 5.856082 42 H 11.072835 5.192955 2.573868 4.775423 6.225504 43 H 11.332179 4.806727 3.537312 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584388 2.284657 0.000000 39 H 8.301325 4.713443 2.456809 0.000000 40 H 6.560922 6.321018 4.954261 4.298536 0.000000 41 H 4.160445 4.771172 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826192 10.684067 8.967493 43 H 3.207753 6.965525 8.488046 10.552059 9.535224 41 42 43 41 H 0.000000 42 H 6.627380 0.000000 43 H 7.165568 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237871 0.0641714 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9873926356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9533091722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000024 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3251 242. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001258 -0.000000281 0.000000187 2 9 -0.000000235 -0.000001864 0.000000052 3 9 -0.000001170 0.000000638 -0.000000205 4 8 0.000001066 0.000000362 0.000000129 5 1 0.000001033 0.000000428 0.000000104 6 7 -0.000000029 0.000001205 -0.000000047 7 7 0.000000764 0.000000980 0.000000087 8 7 0.000000142 0.000001139 -0.000000012 9 7 0.000000069 0.000000051 -0.000000042 10 7 -0.000000809 -0.000000812 -0.000000103 11 6 0.000000528 0.000000869 0.000000014 12 6 -0.000000222 0.000001383 0.000000008 13 6 0.000000207 0.000001310 -0.000000080 14 6 0.000000275 0.000000321 -0.000000015 15 6 0.000000006 0.000000175 0.000000144 16 6 -0.000000120 -0.000000787 -0.000000002 17 6 -0.000000627 -0.000001236 -0.000000025 18 6 -0.000001127 -0.000000944 -0.000000109 19 6 -0.000001460 -0.000000638 -0.000000121 20 6 -0.000000991 0.000000312 -0.000000215 21 6 -0.000000042 0.000000465 -0.000000154 22 6 0.000000253 0.000000136 0.000000097 23 6 0.000001097 -0.000000459 0.000000119 24 6 0.000000509 -0.000000288 0.000000056 25 6 0.000000226 -0.000000386 0.000000053 26 6 0.000000650 -0.000000598 0.000000144 27 6 0.000000382 -0.000000668 0.000000055 28 6 -0.000000306 -0.000000619 -0.000000033 29 6 -0.000000758 -0.000000420 -0.000000043 30 6 -0.000000473 -0.000000270 -0.000000038 31 6 -0.000000550 -0.000000726 -0.000000052 32 1 0.000000901 0.000000663 0.000000072 33 1 -0.000000703 0.000001703 -0.000000135 34 1 0.000000508 -0.000000882 0.000000089 35 1 -0.000001547 -0.000001517 -0.000000148 36 1 -0.000000359 0.000000787 -0.000000052 37 1 0.000001540 -0.000000732 0.000000227 38 1 0.000001215 -0.000000692 0.000000168 39 1 0.000000730 -0.000000869 0.000000114 40 1 -0.000001278 -0.000000313 -0.000000150 41 1 -0.000000786 -0.000000117 -0.000000101 42 1 -0.000000343 0.000001539 -0.000000078 43 1 0.000000576 0.000001652 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001864 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000050 Search for a local minimum. Step number 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 20 37 DE= -4.64D-11 DEPred=-2.86D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00226 0.00397 0.00867 0.01108 Eigenvalues --- 0.01344 0.01563 0.01600 0.01646 0.01811 Eigenvalues --- 0.01862 0.01906 0.01993 0.02028 0.02100 Eigenvalues --- 0.02105 0.02152 0.02161 0.02195 0.02201 Eigenvalues --- 0.02213 0.02225 0.02245 0.02337 0.02372 Eigenvalues --- 0.02442 0.02513 0.02532 0.02550 0.02623 Eigenvalues --- 0.02898 0.03622 0.04344 0.05186 0.05369 Eigenvalues --- 0.05678 0.05831 0.06425 0.06472 0.07297 Eigenvalues --- 0.08018 0.08906 0.09247 0.10504 0.12028 Eigenvalues --- 0.13043 0.14878 0.15829 0.15856 0.15977 Eigenvalues --- 0.15990 0.15997 0.16002 0.16008 0.16132 Eigenvalues --- 0.16697 0.17229 0.18589 0.20356 0.21445 Eigenvalues --- 0.22008 0.22532 0.22695 0.22930 0.23820 Eigenvalues --- 0.23861 0.24020 0.24390 0.24622 0.24880 Eigenvalues --- 0.24963 0.25104 0.25971 0.26647 0.27562 Eigenvalues --- 0.29705 0.30064 0.30731 0.31537 0.33139 Eigenvalues --- 0.33238 0.33492 0.34346 0.34756 0.35001 Eigenvalues --- 0.35131 0.35269 0.35278 0.35355 0.35398 Eigenvalues --- 0.35425 0.35492 0.35625 0.35777 0.35942 Eigenvalues --- 0.36053 0.36402 0.36824 0.40117 0.41726 Eigenvalues --- 0.42527 0.43188 0.44837 0.45794 0.46256 Eigenvalues --- 0.46482 0.47267 0.48058 0.49185 0.49845 Eigenvalues --- 0.50539 0.51505 0.51681 0.53086 0.53959 Eigenvalues --- 0.54286 0.56563 0.57131 0.58280 0.60320 Eigenvalues --- 0.64343 0.66965 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.19503326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69509 0.30491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 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0.00912 D92 -3.11927 -0.00000 -0.00000 0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 -0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 -0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13364 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.050894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669503 5.269950 7.278475 2 9 0 -1.115084 8.032177 3.889881 3 9 0 3.891409 9.710681 3.949335 4 8 0 3.114479 5.648255 4.846618 5 1 0 3.310394 5.419890 3.916284 6 7 0 5.280802 7.424237 0.936338 7 7 0 4.419068 6.009501 2.463453 8 7 0 4.982857 7.078441 3.075670 9 7 0 2.048221 7.513501 8.466228 10 7 0 -0.476286 9.384187 15.405939 11 6 0 4.621295 6.267860 1.183443 12 6 0 5.485272 7.908088 2.148381 13 6 0 4.947649 7.189134 4.523487 14 6 0 3.542143 6.942834 5.040577 15 6 0 2.431903 8.038001 4.930404 16 6 0 1.069207 7.566254 4.581779 17 6 0 0.118708 8.445162 4.213919 18 6 0 0.358893 9.865665 4.401066 19 6 0 1.646211 10.254504 4.347224 20 6 0 2.668997 9.406421 4.438387 21 6 0 3.080854 7.565712 6.292464 22 6 0 2.302035 6.892523 7.351516 23 6 0 1.021332 5.485253 8.851877 24 6 0 1.322192 6.728959 9.333537 25 6 0 0.937307 7.281654 10.646642 26 6 0 0.398997 6.469719 11.652108 27 6 0 0.031739 7.005736 12.875797 28 6 0 0.204960 8.373560 13.114568 29 6 0 0.748822 9.193454 12.120358 30 6 0 1.110789 8.647280 10.898952 31 6 0 -0.171852 8.933093 14.382076 32 1 0 4.280408 5.596804 0.408755 33 1 0 5.976176 8.836695 2.397704 34 1 0 0.844807 6.509511 4.642370 35 1 0 -0.460564 10.489136 4.752772 36 1 0 3.714569 8.343886 6.705534 37 1 0 0.453257 4.697153 9.323769 38 1 0 0.273890 5.404862 11.488633 39 1 0 -0.383048 6.370451 13.650109 40 1 0 0.883715 10.252678 12.308081 41 1 0 1.533039 9.275196 10.123564 42 1 0 5.318201 8.173776 4.796120 43 1 0 5.597732 6.424161 4.956807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183280 0.000000 3 F 5.978306 5.280708 0.000000 4 O 2.853945 4.948498 4.232262 0.000000 5 H 3.744240 5.139027 4.330076 0.977780 0.000000 6 N 7.609543 7.071094 4.029441 4.810130 4.096339 7 N 5.593879 6.062405 4.023059 2.740788 1.920290 8 N 5.649117 6.225547 2.980476 2.944914 2.500910 9 N 2.566653 5.587349 5.350445 4.209232 5.165102 10 N 9.358794 11.612734 12.265282 11.762230 12.730545 11 C 6.845314 6.583590 4.476149 4.009146 3.147369 12 C 6.916483 6.827365 3.005524 4.243581 3.747893 13 C 4.692490 6.153772 2.793473 2.416450 2.485864 14 C 3.363556 4.919404 2.995626 1.377117 1.907118 15 C 3.709016 3.696462 2.427038 2.486728 2.941885 16 C 3.592429 2.338147 3.600469 2.816381 3.173749 17 C 4.677440 1.340821 3.988083 4.147004 4.407688 18 C 5.578331 2.407404 3.564653 5.057501 5.358291 19 C 5.782608 3.573884 2.344135 4.860322 5.131150 20 C 5.116198 4.063087 1.351309 3.806431 4.071413 21 C 2.869609 4.857561 3.278437 2.401717 3.209902 22 C 1.743036 4.995841 4.694993 2.912521 3.871208 23 C 1.715247 5.972645 7.080007 4.522161 5.440970 24 C 2.544132 6.105086 6.669420 4.951026 5.917198 25 C 3.990941 7.101367 7.712381 6.406899 7.375325 26 C 4.709809 8.061382 9.057234 7.373151 8.331948 27 C 6.084836 9.116768 10.094330 8.707110 9.671471 28 C 6.770322 9.324908 9.968916 9.178866 10.147724 29 C 6.299632 8.518419 8.769778 8.430426 9.386601 30 C 4.982607 7.379697 7.560412 7.045543 8.000747 31 C 8.201850 10.572960 11.223048 10.607313 11.575899 32 H 7.356407 6.867358 5.441600 4.588754 3.643486 33 H 7.422334 7.291078 2.741837 4.934839 4.592062 34 H 3.027489 2.593439 4.473206 2.436163 2.791701 35 H 6.177077 2.685075 4.493459 6.018627 6.373154 36 H 3.736260 5.599162 3.081564 3.328979 4.061160 37 H 2.447566 6.565761 8.114240 5.294486 6.158448 38 H 4.437495 8.159232 9.405718 7.228039 8.158495 39 H 6.783936 9.927701 11.114546 9.500301 10.454302 40 H 7.123340 8.932632 8.899922 9.047124 9.983329 41 H 4.914789 6.885960 6.623644 6.595591 7.520153 42 H 5.282735 6.498344 2.261606 3.352193 3.519842 43 H 4.706732 6.984693 3.837676 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153006 0.000000 10 N 15.695695 14.242926 13.680433 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426478 12 C 1.320973 2.200158 1.341864 7.203069 14.611019 13 C 3.610250 2.432010 1.452469 4.904804 12.355771 14 C 4.483243 2.877790 2.440267 3.780549 11.381947 15 C 4.944239 3.761580 3.296689 3.595048 10.954754 16 C 5.571978 4.258210 4.221727 4.006270 11.084037 17 C 6.199358 5.243059 5.179138 4.761632 11.247093 18 C 6.495391 5.925316 5.559346 4.991197 11.047017 19 C 5.731911 5.409008 4.778852 4.963960 11.294142 20 C 4.797387 4.301415 3.553932 4.493552 11.409667 21 C 5.792053 4.344414 3.768661 2.407137 9.950655 22 C 7.092974 5.399510 5.050170 1.301007 8.877004 23 C 9.195570 7.254750 7.183069 2.305865 7.771762 24 C 9.309509 7.570093 7.258340 1.376535 6.867229 25 C 10.638434 8.983630 8.586465 2.458066 5.391642 26 C 11.814011 10.040127 9.743593 3.736208 4.832338 27 C 13.049080 11.342752 10.980042 4.875276 3.509521 28 C 13.227799 11.695885 11.193082 5.073891 2.595351 29 C 12.196364 10.810369 10.208169 4.226505 3.511739 30 C 10.869154 9.437172 8.868929 2.842952 4.834747 31 C 14.587527 13.102576 12.563660 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182891 33 H 2.148062 3.228303 2.130206 7.348923 14.530940 34 H 5.852303 4.215807 4.461130 4.132564 11.218889 35 H 7.544672 7.008489 6.639002 5.379420 10.710328 36 H 6.048344 4.892946 4.047940 2.562479 9.713009 37 H 10.054411 8.032051 8.076295 3.348298 7.734671 38 H 11.853184 9.949972 9.785355 4.090176 5.634100 39 H 13.958139 12.179157 11.879097 5.838686 3.489160 40 H 12.516029 11.288045 10.588491 4.859938 3.492936 41 H 10.093409 8.813128 8.148606 2.473003 5.652677 42 H 3.932064 3.306639 2.066921 4.959680 12.149462 43 H 4.155090 2.788908 2.084426 5.108985 12.443464 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686848 4.132746 2.686100 1.563382 0.000000 16 C 5.084470 5.053702 3.897169 2.591247 1.483585 17 C 5.847881 5.775370 4.999210 3.828872 2.455605 18 C 6.439361 5.931817 5.313707 4.368638 2.813880 19 C 5.895248 5.007889 4.508553 3.878460 2.422869 20 C 4.925108 3.926898 3.180543 2.682215 1.473386 21 C 5.491764 4.803318 2.599233 1.472408 1.580951 22 C 6.619236 6.183605 3.883940 2.623135 2.681561 23 C 8.507472 8.410335 6.087210 4.796356 4.887145 24 C 8.804585 8.387374 6.040883 4.837709 4.725741 25 C 10.205473 9.659029 7.320138 6.190956 5.956615 26 C 11.289885 10.874738 8.486756 7.335908 7.195382 27 C 12.582512 12.067837 9.693342 8.585893 8.363948 28 C 12.895337 12.180131 9.884464 8.852858 8.488369 29 C 11.965419 11.114245 8.908417 7.936702 7.474174 30 C 10.600773 9.810962 7.582495 6.567889 6.143299 31 C 14.292712 13.517284 11.244663 10.247853 9.844533 32 H 1.080122 3.133693 4.462258 4.879612 5.460927 33 H 3.147863 1.079564 2.879459 4.061528 4.428810 34 H 5.126834 5.450680 4.160448 2.760789 2.222187 35 H 7.508966 6.985530 6.339665 5.355442 3.795521 36 H 5.968712 4.908457 2.759577 2.182833 2.211309 37 H 9.279255 9.333674 7.032228 5.738470 5.863273 38 H 11.217915 10.984759 8.575599 7.390822 7.389236 39 H 13.433977 13.003509 10.601028 9.479387 9.313320 40 H 12.393782 11.396970 9.300578 8.416586 7.856959 41 H 9.925077 9.005146 6.882737 5.942488 5.413642 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900787 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723989 4.034383 3.615489 2.644889 22 C 3.105676 4.125787 4.617416 4.556182 3.865316 23 C 4.750431 5.575522 6.279852 6.590002 6.129376 24 C 4.831591 5.532107 5.924199 6.115372 5.739789 25 C 6.072970 6.588155 6.783723 7.001647 6.786444 26 C 7.186176 7.701143 8.006976 8.321146 8.112638 27 C 8.377425 8.781095 8.950267 9.268094 9.160147 28 C 8.614357 8.901355 8.841673 9.081931 9.078237 29 C 7.718848 7.966729 7.758310 7.896376 7.921181 30 C 6.409136 6.761267 6.653745 6.767199 6.689036 31 C 9.972678 10.184003 10.038523 10.283469 10.352363 32 H 5.621803 6.317607 7.038466 6.644147 5.774752 33 H 5.519289 6.145068 6.051951 4.955745 3.927646 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375913 4.345912 3.672900 2.713330 37 H 5.576523 6.345870 7.138307 7.554687 7.138184 38 H 7.280713 7.885998 8.374938 8.740825 8.453105 39 H 9.261404 9.674599 9.915230 10.283357 10.167985 40 H 8.182116 8.328734 7.933858 7.997290 8.113906 41 H 5.817818 6.132959 5.871478 5.859860 5.799039 42 H 4.297555 5.239020 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092564 4.721802 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271898 2.796292 29 C 6.484772 5.518027 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825624 7.727407 6.625284 5.707725 4.232133 32 H 6.319301 7.334492 9.050985 9.470193 10.900889 33 H 5.016717 6.466790 8.799943 8.614401 9.790472 34 H 2.972924 3.099949 4.335921 4.720497 6.054423 35 H 4.843419 5.226955 6.636077 6.188744 6.854174 36 H 1.085254 2.125794 4.475723 3.903570 4.936988 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288759 4.841719 2.741827 2.737994 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945131 6.153845 5.890044 4.632145 3.404444 41 H 4.471621 3.735337 4.030223 2.674308 2.145395 42 H 2.759440 4.155588 6.491564 6.216409 7.363201 43 H 3.069493 4.100683 6.082479 6.126084 7.404665 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926455 13.246260 13.629282 12.750280 11.375241 33 H 11.061262 12.185203 12.180829 11.044570 9.796892 34 H 7.024013 8.288343 8.698403 7.945632 6.617070 35 H 8.030903 8.852117 8.650908 7.577779 6.605839 36 H 6.242925 7.309311 7.307116 6.231994 4.945348 37 H 2.926790 4.257245 5.286565 5.303300 4.303145 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608540 9.725851 9.766356 8.692723 7.427723 43 H 8.476790 9.696850 9.971519 9.082806 7.770714 31 32 33 34 35 31 C 0.000000 32 H 15.040184 0.000000 33 H 13.469696 4.162744 0.000000 34 H 10.088073 5.528100 6.065085 0.000000 35 H 9.758490 8.079741 7.050428 4.189702 0.000000 36 H 8.624426 6.893190 4.890310 3.982099 5.084006 37 H 6.627248 9.743405 9.777977 5.035221 7.434794 38 H 4.584661 11.783578 11.266700 6.958269 8.471192 39 H 2.673483 14.059865 13.158219 9.092102 9.804702 40 H 2.675254 13.221522 11.231818 8.530881 7.677610 41 H 4.599849 10.745051 8.923153 6.177877 5.856066 42 H 11.072840 5.192954 2.573868 4.775424 6.225504 43 H 11.332189 4.806729 3.537309 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584388 2.284657 0.000000 39 H 8.301327 4.713443 2.456809 0.000000 40 H 6.560926 6.321018 4.954261 4.298536 0.000000 41 H 4.160450 4.771172 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826193 10.684070 8.967500 43 H 3.207754 6.965524 8.488050 10.552066 9.535235 41 42 43 41 H 0.000000 42 H 6.627385 0.000000 43 H 7.165577 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237876 0.0641714 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9877899556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9537064813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000010 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2632 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1702 220. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001204 -0.000000242 0.000000147 2 9 -0.000000303 -0.000001872 0.000000022 3 9 -0.000001182 0.000000723 -0.000000174 4 8 0.000001028 0.000000381 0.000000141 5 1 0.000001068 0.000000423 0.000000134 6 7 -0.000000099 0.000001265 -0.000000006 7 7 0.000000761 0.000000838 0.000000009 8 7 0.000000196 0.000001243 0.000000032 9 7 0.000000117 0.000000029 0.000000009 10 7 -0.000000804 -0.000000795 -0.000000015 11 6 0.000000681 0.000000856 0.000000028 12 6 -0.000000240 0.000001396 -0.000000158 13 6 0.000000169 0.000001307 -0.000000008 14 6 0.000000139 0.000000444 0.000000013 15 6 -0.000000121 0.000000088 0.000000039 16 6 -0.000000069 -0.000000708 0.000000015 17 6 -0.000000396 -0.000001375 0.000000005 18 6 -0.000001237 -0.000000927 -0.000000119 19 6 -0.000001416 -0.000000570 -0.000000113 20 6 -0.000000999 0.000000123 -0.000000191 21 6 -0.000000026 0.000000510 -0.000000135 22 6 0.000000337 0.000000113 0.000000076 23 6 0.000001078 -0.000000461 0.000000137 24 6 0.000000492 -0.000000290 0.000000100 25 6 0.000000206 -0.000000396 0.000000024 26 6 0.000000655 -0.000000616 0.000000127 27 6 0.000000378 -0.000000637 0.000000096 28 6 -0.000000313 -0.000000574 0.000000055 29 6 -0.000000749 -0.000000428 -0.000000020 30 6 -0.000000501 -0.000000255 -0.000000029 31 6 -0.000000497 -0.000000805 -0.000000269 32 1 0.000000932 0.000000670 0.000000116 33 1 -0.000000742 0.000001667 -0.000000137 34 1 0.000000527 -0.000000794 0.000000076 35 1 -0.000001536 -0.000001512 -0.000000140 36 1 -0.000000380 0.000000744 -0.000000048 37 1 0.000001526 -0.000000706 0.000000220 38 1 0.000001210 -0.000000673 0.000000167 39 1 0.000000744 -0.000000866 0.000000093 40 1 -0.000001269 -0.000000340 -0.000000158 41 1 -0.000000799 -0.000000124 -0.000000089 42 1 -0.000000339 0.000001490 -0.000000091 43 1 0.000000571 0.000001655 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001872 RMS 0.000000682 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 0.000000038 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 20 38 DE= 5.59D-11 DEPred=-5.05D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00222 0.00407 0.00904 0.01115 Eigenvalues --- 0.01350 0.01551 0.01593 0.01651 0.01810 Eigenvalues --- 0.01861 0.01900 0.01992 0.02035 0.02097 Eigenvalues --- 0.02105 0.02152 0.02161 0.02195 0.02203 Eigenvalues --- 0.02213 0.02227 0.02244 0.02337 0.02375 Eigenvalues --- 0.02450 0.02505 0.02526 0.02541 0.02614 Eigenvalues --- 0.02884 0.03612 0.04418 0.05195 0.05364 Eigenvalues --- 0.05677 0.05814 0.06434 0.06476 0.07282 Eigenvalues --- 0.08034 0.08946 0.09254 0.10495 0.12041 Eigenvalues --- 0.13011 0.14993 0.15842 0.15855 0.15977 Eigenvalues --- 0.15990 0.15995 0.16002 0.16008 0.16126 Eigenvalues --- 0.16742 0.17229 0.18599 0.20317 0.21353 Eigenvalues --- 0.22006 0.22542 0.22764 0.22936 0.23797 Eigenvalues --- 0.23864 0.24029 0.24413 0.24609 0.24944 Eigenvalues --- 0.24960 0.25174 0.25979 0.26602 0.27543 Eigenvalues --- 0.29717 0.30113 0.30728 0.31495 0.33142 Eigenvalues --- 0.33254 0.33523 0.34342 0.34803 0.34994 Eigenvalues --- 0.35097 0.35271 0.35288 0.35352 0.35397 Eigenvalues --- 0.35425 0.35489 0.35623 0.35775 0.35945 Eigenvalues --- 0.36064 0.36393 0.36880 0.40153 0.41777 Eigenvalues --- 0.42530 0.43460 0.44320 0.45799 0.46326 Eigenvalues --- 0.46554 0.47301 0.48054 0.48950 0.49885 Eigenvalues --- 0.50491 0.51468 0.51768 0.53228 0.53969 Eigenvalues --- 0.54289 0.56579 0.57162 0.58307 0.60311 Eigenvalues --- 0.64323 0.67094 1.28392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.92402809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13178420D-03 Skip linear search -- no minimum in search direction. 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00001 -2.00777 D59 -0.21183 -0.00000 0.00000 0.00000 0.00000 -0.21183 D60 -2.55728 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 0.00000 0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 -0.00000 0.00000 -0.00000 -0.00000 -0.25979 D75 -0.08781 -0.00000 0.00000 -0.00001 -0.00001 -0.08782 D76 3.03930 -0.00000 0.00000 -0.00001 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Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.164420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669492 5.269957 7.278468 2 9 0 -1.115093 8.032173 3.889892 3 9 0 3.891393 9.710686 3.949315 4 8 0 3.114483 5.648258 4.846617 5 1 0 3.310407 5.419889 3.916286 6 7 0 5.280810 7.424227 0.936338 7 7 0 4.419092 6.009488 2.463460 8 7 0 4.982863 7.078442 3.075672 9 7 0 2.048220 7.513503 8.466226 10 7 0 -0.476273 9.384182 15.405944 11 6 0 4.621320 6.267842 1.183449 12 6 0 5.485268 7.908090 2.148378 13 6 0 4.947648 7.189144 4.523488 14 6 0 3.542142 6.942838 5.040574 15 6 0 2.431899 8.038002 4.930398 16 6 0 1.069203 7.566252 4.581776 17 6 0 0.118700 8.445159 4.213926 18 6 0 0.358881 9.865662 4.401080 19 6 0 1.646199 10.254502 4.347230 20 6 0 2.668988 9.406423 4.438381 21 6 0 3.080850 7.565716 6.292460 22 6 0 2.302031 6.892527 7.351512 23 6 0 1.021322 5.485259 8.851869 24 6 0 1.322188 6.728962 9.333533 25 6 0 0.937307 7.281655 10.646640 26 6 0 0.398981 6.469723 11.652100 27 6 0 0.031726 7.005738 12.875790 28 6 0 0.204967 8.373558 13.114569 29 6 0 0.748844 9.193449 12.120366 30 6 0 1.110807 8.647278 10.898958 31 6 0 -0.171841 8.933089 14.382079 32 1 0 4.280446 5.596775 0.408764 33 1 0 5.976158 8.836706 2.397696 34 1 0 0.844807 6.509508 4.642361 35 1 0 -0.460575 10.489130 4.752796 36 1 0 3.714563 8.343892 6.705531 37 1 0 0.453244 4.697160 9.323760 38 1 0 0.273859 5.404868 11.488618 39 1 0 -0.383073 6.370455 13.650097 40 1 0 0.883753 10.252670 12.308096 41 1 0 1.533069 9.275192 10.123575 42 1 0 5.318192 8.173791 4.796116 43 1 0 5.597734 6.424179 4.956816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183261 0.000000 3 F 5.978309 5.280704 0.000000 4 O 2.853947 4.948504 4.232264 0.000000 5 H 3.744242 5.139044 4.330078 0.977780 0.000000 6 N 7.609541 7.071114 4.029443 4.810126 4.096334 7 N 5.593881 6.062439 4.023071 2.740789 1.920290 8 N 5.649118 6.225562 2.980481 2.944913 2.500908 9 N 2.566653 5.587343 5.350456 4.209232 5.165103 10 N 9.358794 11.612729 12.265294 11.762230 12.730546 11 C 6.845313 6.583626 4.476158 4.009144 3.147366 12 C 6.916481 6.827373 3.005522 4.243577 3.747888 13 C 4.692494 6.153776 2.793478 2.416451 2.485864 14 C 3.363557 4.919406 2.995631 1.377117 1.907118 15 C 3.709012 3.696463 2.427039 2.486728 2.941890 16 C 3.592418 2.338148 3.600466 2.816384 3.173759 17 C 4.677422 1.340821 3.988081 4.147008 4.407703 18 C 5.578313 2.407405 3.564652 5.057504 5.358305 19 C 5.782594 3.573883 2.344135 4.860322 5.131159 20 C 5.116193 4.063086 1.351309 3.806432 4.071419 21 C 2.869609 4.857556 3.278445 2.401717 3.209903 22 C 1.743036 4.995832 4.695001 2.912522 3.871209 23 C 1.715247 5.972625 7.080012 4.522161 5.440971 24 C 2.544133 6.105073 6.669429 4.951026 5.917200 25 C 3.990941 7.101357 7.712391 6.406899 7.375327 26 C 4.709808 8.061361 9.057244 7.373151 8.331949 27 C 6.084836 9.116750 10.094341 8.707110 9.671472 28 C 6.770322 9.324901 9.968928 9.178866 10.147726 29 C 6.299633 8.518423 8.769790 8.430425 9.386602 30 C 4.982607 7.379701 7.560425 7.045543 8.000749 31 C 8.201850 10.572954 11.223060 10.607313 11.575900 32 H 7.356406 6.867405 5.441611 4.588753 3.643483 33 H 7.422331 7.291074 2.741826 4.934835 4.592057 34 H 3.027482 2.593439 4.473202 2.436165 2.791708 35 H 6.177052 2.685076 4.493459 6.018628 6.373167 36 H 3.736261 5.599158 3.081578 3.328979 4.061160 37 H 2.447565 6.565738 8.114245 5.294487 6.158449 38 H 4.437495 8.159201 9.405727 7.228040 8.158496 39 H 6.783935 9.927676 11.114556 9.500302 10.454303 40 H 7.123340 8.932645 8.899935 9.047123 9.983331 41 H 4.914789 6.885976 6.623657 6.595590 7.520155 42 H 5.282740 6.498342 2.261609 3.352193 3.519841 43 H 4.706738 6.984699 3.837680 2.603984 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626937 6.153006 0.000000 10 N 15.695698 14.242929 13.680432 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823769 15.426483 12 C 1.320973 2.200158 1.341865 7.203069 14.611018 13 C 3.610250 2.432010 1.452469 4.904801 12.355766 14 C 4.483242 2.877794 2.440268 3.780549 11.381946 15 C 4.944242 3.761594 3.296692 3.595050 10.954758 16 C 5.571985 4.258231 4.221734 4.006271 11.084042 17 C 6.199377 5.243091 5.179152 4.761626 11.247089 18 C 6.495416 5.925349 5.559362 4.991185 11.047006 19 C 5.731932 5.409036 4.778865 4.963952 11.294135 20 C 4.797398 4.301435 3.553940 4.493554 11.409671 21 C 5.792054 4.344419 3.768663 2.407137 9.950654 22 C 7.092974 5.399514 5.050171 1.301007 8.877004 23 C 9.195568 7.254752 7.183070 2.305865 7.771762 24 C 9.309509 7.570096 7.258340 1.376535 6.867229 25 C 10.638436 8.983633 8.586465 2.458066 5.391642 26 C 11.814012 10.040130 9.743594 3.736209 4.832338 27 C 13.049081 11.342755 10.980043 4.875277 3.509521 28 C 13.227801 11.695888 11.193082 5.073891 2.595351 29 C 12.196367 10.810373 10.208167 4.226504 3.511739 30 C 10.869157 9.437176 8.868927 2.842951 4.834747 31 C 14.587530 13.102579 12.563659 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577842 16.182899 33 H 2.148062 3.228303 2.130206 7.348920 14.530936 34 H 5.852302 4.215820 4.461132 4.132572 11.218900 35 H 7.544699 7.008523 6.639017 5.379402 10.710309 36 H 6.048347 4.892951 4.047941 2.562478 9.713006 37 H 10.054409 8.032053 8.076296 3.348298 7.734671 38 H 11.853185 9.949975 9.785358 4.090177 5.634100 39 H 13.958140 12.179159 11.879098 5.838687 3.489160 40 H 12.516033 11.288049 10.588488 4.859936 3.492937 41 H 10.093412 8.813132 8.148603 2.473001 5.652677 42 H 3.932064 3.306640 2.066921 4.959678 12.149458 43 H 4.155091 2.788904 2.084425 5.108977 12.443451 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615556 1.517726 0.000000 15 C 4.686860 4.132744 2.686098 1.563381 0.000000 16 C 5.084489 5.053702 3.897171 2.591248 1.483585 17 C 5.847913 5.775377 4.999214 3.828873 2.455606 18 C 6.439398 5.931829 5.313709 4.368638 2.813881 19 C 5.895280 5.007899 4.508553 3.878459 2.422867 20 C 4.925127 3.926900 3.180543 2.682216 1.473387 21 C 5.491769 4.803318 2.599231 1.472408 1.580950 22 C 6.619239 6.183604 3.883940 2.623135 2.681561 23 C 8.507473 8.410334 6.087212 4.796357 4.887142 24 C 8.804588 8.387373 6.040882 4.837709 4.725742 25 C 10.205477 9.659028 7.320136 6.190956 5.956617 26 C 11.289887 10.874738 8.486757 7.335910 7.195382 27 C 12.582515 12.067838 9.693341 8.585894 8.363949 28 C 12.895342 12.180131 9.884459 8.852858 8.488373 29 C 11.965426 11.114243 8.908409 7.936701 7.474181 30 C 10.600779 9.810960 7.582487 6.567888 6.143306 31 C 14.292717 13.517283 11.244658 10.247852 9.844537 32 H 1.080122 3.133693 4.462258 4.879615 5.460942 33 H 3.147863 1.079564 2.879459 4.061524 4.428801 34 H 5.126843 5.450675 4.160449 2.760790 2.222188 35 H 7.509005 6.985542 6.339665 5.355440 3.795520 36 H 5.968717 4.908458 2.759575 2.182833 2.211310 37 H 9.279254 9.333672 7.032230 5.738470 5.863269 38 H 11.217916 10.984761 8.575604 7.390825 7.389234 39 H 13.433979 13.003510 10.601030 9.479389 9.313320 40 H 12.393790 11.396967 9.300567 8.416584 7.856967 41 H 9.925084 9.005143 6.882726 5.942486 5.413651 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900785 3.178358 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640675 3.723984 4.034375 3.615482 2.644889 22 C 3.105673 4.125778 4.617403 4.556172 3.865315 23 C 4.750424 5.575504 6.279832 6.589987 6.129372 24 C 4.831589 5.532096 5.924183 6.115360 5.739789 25 C 6.072971 6.588146 6.783708 7.001636 6.786445 26 C 7.186171 7.701126 8.006954 8.321131 8.112637 27 C 8.377422 8.781081 8.950246 9.268080 9.160147 28 C 8.614361 8.901349 8.841661 9.081923 9.078240 29 C 7.718857 7.966732 7.758307 7.896374 7.921187 30 C 6.409145 6.761270 6.653741 6.767196 6.689041 31 C 9.972682 10.183998 10.038511 10.283462 10.352366 32 H 5.621828 6.317648 7.038512 6.644185 5.774775 33 H 5.519281 6.145064 6.051949 4.955742 3.927639 34 H 1.082004 2.111287 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480372 4.375909 4.345904 3.672893 2.713331 37 H 5.576514 6.345851 7.138284 7.554670 7.138179 38 H 7.280702 7.885974 8.374910 8.740806 8.453101 39 H 9.261398 9.674579 9.915205 10.283340 10.167983 40 H 8.182130 8.328744 7.933862 7.997293 8.113914 41 H 5.817833 6.132972 5.871484 5.859864 5.799048 42 H 4.297552 5.239017 5.254831 4.244337 2.943746 43 H 4.685358 5.886940 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271898 2.796292 29 C 6.484771 5.518026 4.950555 3.764155 2.421228 30 C 5.125491 4.133103 3.767883 2.484989 1.399533 31 C 8.825624 7.727407 6.625284 5.707724 4.232133 32 H 6.319307 7.334496 9.050986 9.470197 10.900894 33 H 5.016713 6.466787 8.799940 8.614398 9.790469 34 H 2.972926 3.099952 4.335920 4.720503 6.054431 35 H 4.843408 5.226937 6.636049 6.188720 6.854150 36 H 1.085254 2.125793 4.475723 3.903569 4.936987 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288761 4.841721 2.741826 2.737994 2.161346 39 H 8.219624 6.866915 5.077291 4.655015 3.405061 40 H 6.945129 6.153844 5.890045 4.632145 3.404443 41 H 4.471618 3.735335 4.030225 2.674308 2.145395 42 H 2.759439 4.155588 6.491567 6.216409 7.363199 43 H 3.069489 4.100680 6.082480 6.126079 7.404658 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926458 13.246264 13.629289 12.750290 11.375251 33 H 11.061261 12.185202 12.180826 11.044564 9.796886 34 H 7.024015 8.288347 8.698413 7.945648 6.617086 35 H 8.030870 8.852085 8.650887 7.577769 6.605828 36 H 6.242927 7.309311 7.307114 6.231988 4.945343 37 H 2.926788 4.257244 5.286566 5.303301 4.303146 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608543 9.725852 9.766353 8.692715 7.427716 43 H 8.476788 9.696845 9.971508 9.082789 7.770697 31 32 33 34 35 31 C 0.000000 32 H 15.040192 0.000000 33 H 13.469693 4.162744 0.000000 34 H 10.088084 5.528113 6.065074 0.000000 35 H 9.758470 8.079791 7.050427 4.189703 0.000000 36 H 8.624423 6.893196 4.890309 3.982102 5.083994 37 H 6.627248 9.743404 9.777974 5.035219 7.434763 38 H 4.584661 11.783578 11.266703 6.958265 8.471152 39 H 2.673483 14.059867 13.158219 9.092103 9.804665 40 H 2.675253 13.221534 11.231810 8.530901 7.677609 41 H 4.599849 10.745063 8.923145 6.177898 5.856068 42 H 11.072836 5.192955 2.573867 4.775421 6.225497 43 H 11.332177 4.806726 3.537313 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584393 2.284653 0.000000 39 H 8.301329 4.713442 2.456809 0.000000 40 H 6.560918 6.321020 4.954261 4.298536 0.000000 41 H 4.160440 4.771174 4.292826 4.954337 2.479759 42 H 2.499286 7.500283 8.826201 10.684074 8.967488 43 H 3.207747 6.965528 8.488056 10.552065 9.535213 41 42 43 41 H 0.000000 42 H 6.627372 0.000000 43 H 7.165555 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237872 0.0641714 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9875518566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9534683926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001245 -0.000000256 0.000000188 2 9 -0.000000203 -0.000001890 0.000000050 3 9 -0.000001099 0.000000691 -0.000000150 4 8 0.000000919 0.000000343 0.000000098 5 1 0.000001066 0.000000387 0.000000093 6 7 0.000000023 0.000001219 -0.000000091 7 7 0.000000670 0.000001026 0.000000110 8 7 0.000000195 0.000001121 -0.000000079 9 7 -0.000000020 0.000000062 0.000000008 10 7 -0.000000783 -0.000000820 -0.000000168 11 6 0.000000446 0.000000898 0.000000042 12 6 -0.000000116 0.000001341 0.000000088 13 6 0.000000230 0.000001299 -0.000000064 14 6 0.000000399 0.000000538 0.000000048 15 6 -0.000000291 0.000000032 -0.000000030 16 6 -0.000000010 -0.000000780 0.000000033 17 6 -0.000000686 -0.000001064 -0.000000077 18 6 -0.000001118 -0.000001247 -0.000000135 19 6 -0.000001392 -0.000000438 -0.000000184 20 6 -0.000001070 0.000000245 -0.000000148 21 6 0.000000040 0.000000392 0.000000061 22 6 0.000000344 0.000000080 0.000000034 23 6 0.000001166 -0.000000441 0.000000197 24 6 0.000000473 -0.000000276 0.000000018 25 6 0.000000246 -0.000000396 0.000000066 26 6 0.000000704 -0.000000588 0.000000065 27 6 0.000000441 -0.000000857 0.000000044 28 6 -0.000000285 -0.000000666 -0.000000131 29 6 -0.000000744 -0.000000310 -0.000000223 30 6 -0.000000484 -0.000000334 -0.000000106 31 6 -0.000000670 -0.000000595 0.000000319 32 1 0.000000860 0.000000683 0.000000042 33 1 -0.000000677 0.000001666 -0.000000172 34 1 0.000000499 -0.000000895 0.000000128 35 1 -0.000001552 -0.000001469 -0.000000167 36 1 -0.000000373 0.000000833 -0.000000069 37 1 0.000001550 -0.000000739 0.000000221 38 1 0.000001257 -0.000000694 0.000000193 39 1 0.000000763 -0.000000892 0.000000182 40 1 -0.000001340 -0.000000252 -0.000000146 41 1 -0.000000855 -0.000000101 -0.000000116 42 1 -0.000000329 0.000001503 -0.000000089 43 1 0.000000561 0.000001638 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000685 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 0.000000105 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 20 39 DE= -1.77D-11 DEPred=-8.16D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00216 0.00308 0.00892 0.01108 Eigenvalues --- 0.01338 0.01554 0.01586 0.01647 0.01811 Eigenvalues --- 0.01862 0.01903 0.02019 0.02033 0.02098 Eigenvalues --- 0.02105 0.02152 0.02161 0.02194 0.02204 Eigenvalues --- 0.02213 0.02226 0.02244 0.02340 0.02373 Eigenvalues --- 0.02467 0.02504 0.02533 0.02544 0.02610 Eigenvalues --- 0.02911 0.03631 0.04464 0.05184 0.05368 Eigenvalues --- 0.05677 0.05801 0.06429 0.06477 0.07301 Eigenvalues --- 0.08031 0.08888 0.09258 0.10452 0.12046 Eigenvalues --- 0.13032 0.14953 0.15832 0.15859 0.15976 Eigenvalues --- 0.15991 0.15997 0.16002 0.16008 0.16124 Eigenvalues --- 0.16704 0.17256 0.18666 0.20335 0.21427 Eigenvalues --- 0.22008 0.22545 0.22699 0.22930 0.23804 Eigenvalues --- 0.23849 0.24011 0.24423 0.24611 0.24917 Eigenvalues --- 0.24967 0.25164 0.25975 0.26715 0.27554 Eigenvalues --- 0.29695 0.30184 0.30764 0.31511 0.33192 Eigenvalues --- 0.33306 0.33583 0.34341 0.34763 0.34994 Eigenvalues --- 0.35092 0.35265 0.35284 0.35346 0.35397 Eigenvalues --- 0.35425 0.35489 0.35624 0.35777 0.35946 Eigenvalues --- 0.36060 0.36408 0.36883 0.40169 0.41879 Eigenvalues --- 0.42532 0.44014 0.44574 0.45794 0.46238 Eigenvalues --- 0.46500 0.47250 0.48066 0.49021 0.49872 Eigenvalues --- 0.50477 0.51517 0.51687 0.53126 0.54092 Eigenvalues --- 0.54278 0.56583 0.57300 0.58312 0.60333 Eigenvalues --- 0.64328 0.67064 1.28386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.79519584D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24179 0.75821 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.700620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669506 5.269949 7.278475 2 9 0 -1.115086 8.032178 3.889893 3 9 0 3.891406 9.710683 3.949331 4 8 0 3.114481 5.648255 4.846616 5 1 0 3.310397 5.419890 3.916283 6 7 0 5.280798 7.424236 0.936335 7 7 0 4.419072 6.009497 2.463453 8 7 0 4.982857 7.078441 3.075668 9 7 0 2.048224 7.513500 8.466228 10 7 0 -0.476294 9.384190 15.405934 11 6 0 4.621296 6.267856 1.183442 12 6 0 5.485267 7.908089 2.148377 13 6 0 4.947650 7.189135 4.523485 14 6 0 3.542145 6.942834 5.040576 15 6 0 2.431904 8.038001 4.930405 16 6 0 1.069208 7.566255 4.581783 17 6 0 0.118708 8.445163 4.213928 18 6 0 0.358892 9.865666 4.401078 19 6 0 1.646211 10.254504 4.347231 20 6 0 2.668997 9.406421 4.438389 21 6 0 3.080858 7.565711 6.292464 22 6 0 2.302039 6.892522 7.351516 23 6 0 1.021334 5.485253 8.851876 24 6 0 1.322194 6.728958 9.333536 25 6 0 0.937308 7.281653 10.646641 26 6 0 0.398994 6.469720 11.652106 27 6 0 0.031733 7.005738 12.875793 28 6 0 0.204957 8.373561 13.114565 29 6 0 0.748823 9.193454 12.120357 30 6 0 1.110793 8.647280 10.898951 31 6 0 -0.171857 8.933095 14.382072 32 1 0 4.280411 5.596798 0.408754 33 1 0 5.976167 8.836699 2.397698 34 1 0 0.844808 6.509511 4.642372 35 1 0 -0.460563 10.489136 4.752788 36 1 0 3.714574 8.343884 6.705534 37 1 0 0.453258 4.697153 9.323768 38 1 0 0.273885 5.404863 11.488629 39 1 0 -0.383058 6.370454 13.650104 40 1 0 0.883719 10.252677 12.308080 41 1 0 1.533046 9.275195 10.123565 42 1 0 5.318201 8.173778 4.796116 43 1 0 5.597734 6.424163 4.956805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183276 0.000000 3 F 5.978307 5.280707 0.000000 4 O 2.853946 4.948500 4.232263 0.000000 5 H 3.744241 5.139032 4.330077 0.977780 0.000000 6 N 7.609542 7.071098 4.029441 4.810129 4.096337 7 N 5.593879 6.062415 4.023064 2.740789 1.920290 8 N 5.649117 6.225551 2.980478 2.944914 2.500909 9 N 2.566653 5.587343 5.350448 4.209232 5.165102 10 N 9.358794 11.612716 12.265282 11.762231 12.730545 11 C 6.845314 6.583600 4.476152 4.009145 3.147368 12 C 6.916482 6.827366 3.005523 4.243580 3.747891 13 C 4.692491 6.153773 2.793475 2.416450 2.485864 14 C 3.363556 4.919404 2.995628 1.377117 1.907118 15 C 3.709016 3.696463 2.427038 2.486728 2.941887 16 C 3.592427 2.338147 3.600468 2.816381 3.173752 17 C 4.677436 1.340821 3.988083 4.147005 4.407692 18 C 5.578327 2.407404 3.564652 5.057502 5.358295 19 C 5.782605 3.573884 2.344135 4.860322 5.131153 20 C 5.116198 4.063087 1.351309 3.806432 4.071415 21 C 2.869609 4.857559 3.278439 2.401717 3.209902 22 C 1.743036 4.995837 4.694995 2.912522 3.871208 23 C 1.715247 5.972637 7.080008 4.522161 5.440970 24 C 2.544132 6.105077 6.669422 4.951026 5.917199 25 C 3.990941 7.101355 7.712382 6.406899 7.375326 26 C 4.709809 8.061368 9.057236 7.373152 8.331948 27 C 6.084836 9.116752 10.094331 8.707111 9.671472 28 C 6.770322 9.324892 9.968917 9.178867 10.147725 29 C 6.299632 8.518407 8.769779 8.430426 9.386601 30 C 4.982607 7.379687 7.560414 7.045543 8.000747 31 C 8.201850 10.572944 11.223049 10.607314 11.575899 32 H 7.356407 6.867372 5.441604 4.588753 3.643485 33 H 7.422332 7.291075 2.741832 4.934837 4.592060 34 H 3.027487 2.593439 4.473205 2.436164 2.791703 35 H 6.177071 2.685075 4.493459 6.018628 6.373158 36 H 3.736260 5.599161 3.081568 3.328979 4.061160 37 H 2.447566 6.565751 8.114241 5.294487 6.158448 38 H 4.437495 8.159217 9.405720 7.228040 8.158496 39 H 6.783936 9.927684 11.114547 9.500302 10.454303 40 H 7.123340 8.932621 8.899923 9.047124 9.983329 41 H 4.914789 6.885953 6.623645 6.595590 7.520153 42 H 5.282736 6.498344 2.261607 3.352193 3.519841 43 H 4.706733 6.984695 3.837678 2.603981 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626934 6.153006 0.000000 10 N 15.695695 14.242928 13.680434 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426479 12 C 1.320973 2.200158 1.341864 7.203069 14.611020 13 C 3.610250 2.432010 1.452469 4.904804 12.355773 14 C 4.483242 2.877791 2.440267 3.780549 11.381947 15 C 4.944239 3.761584 3.296690 3.595047 10.954750 16 C 5.571979 4.258217 4.221729 4.006267 11.084030 17 C 6.199362 5.243068 5.179142 4.761626 11.247080 18 C 6.495397 5.925326 5.559351 4.991190 11.047000 19 C 5.731916 5.409017 4.778856 4.963955 11.294130 20 C 4.797389 4.301422 3.553934 4.493551 11.409663 21 C 5.792053 4.344416 3.768662 2.407137 9.950655 22 C 7.092973 5.399511 5.050171 1.301007 8.877004 23 C 9.195569 7.254751 7.183070 2.305865 7.771762 24 C 9.309508 7.570094 7.258341 1.376535 6.867229 25 C 10.638434 8.983632 8.586466 2.458066 5.391642 26 C 11.814011 10.040129 9.743594 3.736208 4.832338 27 C 13.049080 11.342754 10.980044 4.875276 3.509521 28 C 13.227799 11.695886 11.193084 5.073891 2.595351 29 C 12.196364 10.810371 10.208170 4.226505 3.511739 30 C 10.869154 9.437174 8.868929 2.842952 4.834747 31 C 14.587527 13.102578 12.563662 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182891 33 H 2.148062 3.228303 2.130206 7.348922 14.530940 34 H 5.852302 4.215811 4.461131 4.132563 11.218884 35 H 7.544678 7.008500 6.639006 5.379411 10.710307 36 H 6.048345 4.892948 4.047940 2.562480 9.713010 37 H 10.054410 8.032052 8.076296 3.348298 7.734670 38 H 11.853184 9.949974 9.785357 4.090176 5.634100 39 H 13.958139 12.179159 11.879099 5.838686 3.489160 40 H 12.516029 11.288047 10.588491 4.859938 3.492936 41 H 10.093408 8.813129 8.148606 2.473003 5.652677 42 H 3.932064 3.306639 2.066921 4.959681 12.149465 43 H 4.155090 2.788906 2.084426 5.108985 12.443467 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615557 1.517726 0.000000 15 C 4.686852 4.132744 2.686100 1.563382 0.000000 16 C 5.084476 5.053701 3.897169 2.591247 1.483585 17 C 5.847890 5.775370 4.999211 3.828872 2.455606 18 C 6.439371 5.931819 5.313708 4.368638 2.813881 19 C 5.895257 5.007891 4.508553 3.878460 2.422868 20 C 4.925113 3.926898 3.180543 2.682215 1.473386 21 C 5.491765 4.803318 2.599232 1.472408 1.580950 22 C 6.619237 6.183605 3.883941 2.623135 2.681560 23 C 8.507472 8.410335 6.087211 4.796357 4.887143 24 C 8.804586 8.387373 6.040884 4.837709 4.725740 25 C 10.205474 9.659029 7.320139 6.190956 5.956613 26 C 11.289885 10.874738 8.486758 7.335909 7.195380 27 C 12.582513 12.067838 9.693344 8.585894 8.363945 28 C 12.895338 12.180132 9.884465 8.852858 8.488367 29 C 11.965420 11.114245 8.908418 7.936702 7.474172 30 C 10.600774 9.810962 7.582495 6.567889 6.143298 31 C 14.292713 13.517284 11.244665 10.247853 9.844530 32 H 1.080122 3.133693 4.462258 4.879613 5.460931 33 H 3.147863 1.079564 2.879459 4.061526 4.428806 34 H 5.126837 5.450677 4.160448 2.760789 2.222188 35 H 7.508977 6.985532 6.339665 5.355441 3.795521 36 H 5.968714 4.908457 2.759576 2.182833 2.211309 37 H 9.279254 9.333673 7.032229 5.738470 5.863271 38 H 11.217916 10.984760 8.575602 7.390824 7.389234 39 H 13.433977 13.003510 10.601031 9.479388 9.313317 40 H 12.393783 11.396969 9.300578 8.416586 7.856957 41 H 9.925078 9.005145 6.882736 5.942488 5.413641 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900786 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723987 4.034381 3.615488 2.644889 22 C 3.105674 4.125783 4.617412 4.556178 3.865315 23 C 4.750427 5.575514 6.279845 6.589996 6.129374 24 C 4.831587 5.532100 5.924190 6.115365 5.739787 25 C 6.072965 6.588145 6.783712 7.001639 6.786441 26 C 7.186170 7.701131 8.006963 8.321137 8.112635 27 C 8.377419 8.781083 8.950252 9.268084 9.160144 28 C 8.614351 8.901343 8.841659 9.081921 9.078234 29 C 7.718843 7.966719 7.758298 7.896367 7.921178 30 C 6.409131 6.761259 6.653734 6.767191 6.689033 31 C 9.972671 10.183990 10.038507 10.283458 10.352359 32 H 5.621810 6.317619 7.038479 6.644158 5.774759 33 H 5.519285 6.145065 6.051948 4.955742 3.927643 34 H 1.082004 2.111288 3.399722 3.841136 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375912 4.345910 3.672899 2.713331 37 H 5.576519 6.345862 7.138299 7.554681 7.138182 38 H 7.280707 7.885987 8.374925 8.740816 8.453102 39 H 9.261397 9.674585 9.915215 10.283346 10.167981 40 H 8.182112 8.328725 7.933846 7.997282 8.113903 41 H 5.817815 6.132953 5.871469 5.859853 5.799037 42 H 4.297554 5.239019 5.254834 4.244341 2.943749 43 H 4.685356 5.886938 6.292713 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213378 4.271898 2.796292 29 C 6.484772 5.518027 4.950554 3.764155 2.421228 30 C 5.125492 4.133103 3.767882 2.484989 1.399533 31 C 8.825625 7.727407 6.625284 5.707724 4.232133 32 H 6.319303 7.334493 9.050985 9.470193 10.900890 33 H 5.016715 6.466788 8.799942 8.614400 9.790471 34 H 2.972924 3.099948 4.335918 4.720495 6.054420 35 H 4.843416 5.226949 6.636067 6.188733 6.854159 36 H 1.085254 2.125794 4.475723 3.903570 4.936989 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219624 6.866914 5.077292 4.655015 3.405061 40 H 6.945131 6.153845 5.890044 4.632145 3.404443 41 H 4.471620 3.735336 4.030224 2.674308 2.145395 42 H 2.759440 4.155589 6.491565 6.216410 7.363202 43 H 3.069492 4.100683 6.082480 6.126085 7.404667 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926456 13.246261 13.629283 12.750282 11.375243 33 H 11.061262 12.185204 12.180829 11.044569 9.796890 34 H 7.024009 8.288338 8.698399 7.945629 6.617068 35 H 8.030886 8.852097 8.650889 7.577762 6.605824 36 H 6.242927 7.309312 7.307117 6.231994 4.945349 37 H 2.926789 4.257244 5.286565 5.303300 4.303145 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608543 9.725854 9.766359 8.692724 7.427724 43 H 8.476793 9.696853 9.971521 9.082807 7.770714 31 32 33 34 35 31 C 0.000000 32 H 15.040185 0.000000 33 H 13.469696 4.162744 0.000000 34 H 10.088068 5.528104 6.065081 0.000000 35 H 9.758469 8.079755 7.050426 4.189702 0.000000 36 H 8.624427 6.893191 4.890309 3.982099 5.084004 37 H 6.627247 9.743404 9.777976 5.035218 7.434783 38 H 4.584661 11.783579 11.266701 6.958264 8.471175 39 H 2.673483 14.059866 13.158220 9.092097 9.804681 40 H 2.675253 13.221524 11.231817 8.530879 7.677594 41 H 4.599849 10.745053 8.923151 6.177876 5.856054 42 H 11.072843 5.192954 2.573867 4.775423 6.225502 43 H 11.332192 4.806728 3.537311 4.764080 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584390 2.284656 0.000000 39 H 8.301329 4.713443 2.456809 0.000000 40 H 6.560926 6.321018 4.954261 4.298536 0.000000 41 H 4.160449 4.771172 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826197 10.684074 8.967500 43 H 3.207752 6.965527 8.488055 10.552071 9.535235 41 42 43 41 H 0.000000 42 H 6.627384 0.000000 43 H 7.165575 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237878 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9879007301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9538172542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000007 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 992 511. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2498 2426. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001233 -0.000000248 0.000000151 2 9 -0.000000304 -0.000001889 0.000000025 3 9 -0.000001150 0.000000681 -0.000000193 4 8 0.000000995 0.000000368 0.000000106 5 1 0.000001060 0.000000393 0.000000119 6 7 -0.000000030 0.000001185 -0.000000042 7 7 0.000000727 0.000000871 0.000000036 8 7 0.000000202 0.000001190 0.000000038 9 7 0.000000061 0.000000041 -0.000000010 10 7 -0.000000794 -0.000000812 -0.000000085 11 6 0.000000571 0.000000916 0.000000020 12 6 -0.000000227 0.000001424 -0.000000097 13 6 0.000000140 0.000001301 0.000000017 14 6 0.000000243 0.000000592 0.000000027 15 6 -0.000000197 -0.000000023 -0.000000010 16 6 -0.000000059 -0.000000705 0.000000007 17 6 -0.000000429 -0.000001250 0.000000009 18 6 -0.000001205 -0.000001035 -0.000000108 19 6 -0.000001537 -0.000000454 -0.000000152 20 6 -0.000000916 0.000000089 -0.000000122 21 6 0.000000037 0.000000447 -0.000000066 22 6 0.000000329 0.000000126 0.000000052 23 6 0.000001097 -0.000000478 0.000000154 24 6 0.000000503 -0.000000249 0.000000068 25 6 0.000000217 -0.000000398 0.000000049 26 6 0.000000660 -0.000000613 0.000000105 27 6 0.000000391 -0.000000725 0.000000062 28 6 -0.000000301 -0.000000597 -0.000000027 29 6 -0.000000736 -0.000000388 -0.000000092 30 6 -0.000000478 -0.000000275 -0.000000053 31 6 -0.000000568 -0.000000711 -0.000000017 32 1 0.000000920 0.000000675 0.000000103 33 1 -0.000000713 0.000001686 -0.000000139 34 1 0.000000522 -0.000000815 0.000000082 35 1 -0.000001512 -0.000001513 -0.000000143 36 1 -0.000000392 0.000000773 -0.000000066 37 1 0.000001533 -0.000000730 0.000000227 38 1 0.000001211 -0.000000679 0.000000171 39 1 0.000000730 -0.000000879 0.000000125 40 1 -0.000001276 -0.000000312 -0.000000148 41 1 -0.000000802 -0.000000122 -0.000000094 42 1 -0.000000336 0.000001494 -0.000000097 43 1 0.000000578 0.000001646 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000020 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 20 40 DE= 9.55D-12 DEPred=-3.70D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00225 0.00388 0.00865 0.01109 Eigenvalues --- 0.01334 0.01552 0.01582 0.01634 0.01810 Eigenvalues --- 0.01861 0.01904 0.01989 0.02032 0.02096 Eigenvalues --- 0.02104 0.02152 0.02161 0.02195 0.02204 Eigenvalues --- 0.02212 0.02226 0.02247 0.02331 0.02368 Eigenvalues --- 0.02451 0.02504 0.02534 0.02539 0.02606 Eigenvalues --- 0.02853 0.03637 0.04421 0.05184 0.05361 Eigenvalues --- 0.05679 0.05800 0.06430 0.06478 0.07305 Eigenvalues --- 0.08019 0.08887 0.09247 0.10446 0.11961 Eigenvalues --- 0.12988 0.14870 0.15825 0.15864 0.15974 Eigenvalues --- 0.15992 0.15996 0.16002 0.16008 0.16120 Eigenvalues --- 0.16702 0.17225 0.18622 0.20310 0.21379 Eigenvalues --- 0.22011 0.22543 0.22714 0.22934 0.23798 Eigenvalues --- 0.23856 0.24046 0.24431 0.24609 0.24915 Eigenvalues --- 0.24955 0.25145 0.25974 0.26659 0.27524 Eigenvalues --- 0.29663 0.30135 0.30745 0.31508 0.33191 Eigenvalues --- 0.33311 0.33572 0.34337 0.34786 0.34991 Eigenvalues --- 0.35074 0.35263 0.35303 0.35340 0.35397 Eigenvalues --- 0.35425 0.35490 0.35625 0.35775 0.35937 Eigenvalues --- 0.36046 0.36417 0.36868 0.40219 0.41877 Eigenvalues --- 0.42533 0.44227 0.44346 0.45794 0.46306 Eigenvalues --- 0.46528 0.47271 0.48079 0.48927 0.49864 Eigenvalues --- 0.50425 0.51468 0.51727 0.53181 0.54180 Eigenvalues --- 0.54400 0.56576 0.57535 0.58401 0.60344 Eigenvalues --- 0.64334 0.67062 1.28387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.71239814D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93480348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 0.00000 0.00000 -0.00000 -0.00000 2.51671 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.676299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669540 5.269936 7.278484 2 9 0 -1.115091 8.032179 3.889945 3 9 0 3.891401 9.710680 3.949321 4 8 0 3.114490 5.648251 4.846614 5 1 0 3.310398 5.419889 3.916278 6 7 0 5.280783 7.424242 0.936321 7 7 0 4.419061 6.009503 2.463441 8 7 0 4.982852 7.078443 3.075655 9 7 0 2.048237 7.513495 8.466228 10 7 0 -0.476338 9.384208 15.405907 11 6 0 4.621280 6.267864 1.183430 12 6 0 5.485260 7.908092 2.148363 13 6 0 4.947654 7.189135 4.523473 14 6 0 3.542153 6.942830 5.040573 15 6 0 2.431912 8.037997 4.930412 16 6 0 1.069211 7.566252 4.581804 17 6 0 0.118707 8.445162 4.213966 18 6 0 0.358894 9.865664 4.401118 19 6 0 1.646211 10.254501 4.347256 20 6 0 2.668999 9.406419 4.438396 21 6 0 3.080875 7.565704 6.292466 22 6 0 2.302061 6.892514 7.351520 23 6 0 1.021362 5.485242 8.851882 24 6 0 1.322210 6.728952 9.333537 25 6 0 0.937313 7.281652 10.646637 26 6 0 0.398975 6.469725 11.652095 27 6 0 0.031703 7.005748 12.875777 28 6 0 0.204938 8.373570 13.114550 29 6 0 0.748827 9.193456 12.120349 30 6 0 1.110808 8.647277 10.898949 31 6 0 -0.171890 8.933109 14.382050 32 1 0 4.280388 5.596808 0.408743 33 1 0 5.976165 8.836699 2.397684 34 1 0 0.844813 6.509508 4.642392 35 1 0 -0.460557 10.489133 4.752843 36 1 0 3.714594 8.343877 6.705534 37 1 0 0.453292 4.697139 9.323776 38 1 0 0.273856 5.404870 11.488618 39 1 0 -0.383107 6.370469 13.650082 40 1 0 0.883731 10.252678 12.308073 41 1 0 1.533078 9.275187 10.123567 42 1 0 5.318206 8.173778 4.796104 43 1 0 5.597743 6.424163 4.956787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183276 0.000000 3 F 5.978311 5.280706 0.000000 4 O 2.853944 4.948503 4.232264 0.000000 5 H 3.744239 5.139037 4.330075 0.977780 0.000000 6 N 7.609543 7.071117 4.029436 4.810131 4.096339 7 N 5.593877 6.062423 4.023056 2.740788 1.920290 8 N 5.649115 6.225559 2.980475 2.944914 2.500910 9 N 2.566653 5.587311 5.350451 4.209233 5.165102 10 N 9.358795 11.612638 12.265280 11.762232 12.730545 11 C 6.845313 6.583615 4.476144 4.009146 3.147369 12 C 6.916482 6.827382 3.005522 4.243581 3.747893 13 C 4.692488 6.153776 2.793477 2.416450 2.485865 14 C 3.363555 4.919405 2.995630 1.377117 1.907118 15 C 3.709018 3.696463 2.427039 2.486729 2.941886 16 C 3.592429 2.338148 3.600467 2.816384 3.173754 17 C 4.677437 1.340821 3.988082 4.147008 4.407696 18 C 5.578328 2.407405 3.564652 5.057504 5.358298 19 C 5.782606 3.573883 2.344135 4.860323 5.131153 20 C 5.116201 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857555 3.278445 2.401717 3.209902 22 C 1.743036 4.995824 4.695000 2.912522 3.871208 23 C 1.715247 5.972615 7.080011 4.522160 5.440969 24 C 2.544133 6.105041 6.669425 4.951027 5.917198 25 C 3.990941 7.101305 7.712383 6.406900 7.375325 26 C 4.709809 8.061304 9.057238 7.373155 8.331951 27 C 6.084837 9.116680 10.094332 8.707114 9.671474 28 C 6.770322 9.324824 9.968916 9.178868 10.147724 29 C 6.299633 8.518350 8.769777 8.430425 9.386598 30 C 4.982607 7.379641 7.560413 7.045542 8.000745 31 C 8.201851 10.572869 11.223047 10.607315 11.575899 32 H 7.356407 6.867387 5.441595 4.588754 3.643485 33 H 7.422333 7.291091 2.741835 4.934839 4.592062 34 H 3.027490 2.593439 4.473203 2.436166 2.791705 35 H 6.177070 2.685075 4.493459 6.018629 6.373160 36 H 3.736259 5.599157 3.081578 3.328980 4.061161 37 H 2.447565 6.565731 8.114244 5.294485 6.158446 38 H 4.437496 8.159151 9.405724 7.228047 8.158501 39 H 6.783936 9.927605 11.114548 9.500307 10.454306 40 H 7.123340 8.932568 8.899920 9.047122 9.983325 41 H 4.914789 6.885921 6.623644 6.595587 7.520148 42 H 5.282733 6.498344 2.261611 3.352193 3.519842 43 H 4.706729 6.984698 3.837680 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626934 6.153008 0.000000 10 N 15.695695 14.242928 13.680440 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426477 12 C 1.320973 2.200158 1.341864 7.203072 14.611025 13 C 3.610250 2.432010 1.452469 4.904809 12.355785 14 C 4.483244 2.877790 2.440268 3.780550 11.381949 15 C 4.944242 3.761582 3.296689 3.595039 10.954734 16 C 5.571988 4.258218 4.221732 4.006248 11.083993 17 C 6.199377 5.243073 5.179149 4.761599 11.247019 18 C 6.495411 5.925329 5.559356 4.991162 11.046936 19 C 5.731925 5.409017 4.778858 4.963937 11.294087 20 C 4.797392 4.301419 3.553934 4.493544 11.409642 21 C 5.792054 4.344414 3.768662 2.407137 9.950655 22 C 7.092975 5.399510 5.050171 1.301007 8.877004 23 C 9.195569 7.254749 7.183070 2.305865 7.771762 24 C 9.309510 7.570094 7.258342 1.376535 6.867229 25 C 10.638435 8.983632 8.586469 2.458066 5.391642 26 C 11.814015 10.040132 9.743602 3.736210 4.832338 27 C 13.049083 11.342758 10.980052 4.875278 3.509521 28 C 13.227800 11.695887 11.193088 5.073891 2.595351 29 C 12.196361 10.810368 10.208170 4.226504 3.511739 30 C 10.869152 9.437170 8.868928 2.842950 4.834747 31 C 14.587528 13.102578 12.563667 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182886 33 H 2.148062 3.228302 2.130206 7.348926 14.530948 34 H 5.852310 4.215813 4.461134 4.132547 11.218850 35 H 7.544693 7.008503 6.639011 5.379377 10.710224 36 H 6.048346 4.892947 4.047940 2.562484 9.713017 37 H 10.054410 8.032050 8.076295 3.348298 7.734672 38 H 11.853192 9.949981 9.785369 4.090180 5.634100 39 H 13.958144 12.179164 11.879109 5.838688 3.489160 40 H 12.516024 11.288041 10.588489 4.859935 3.492937 41 H 10.093403 8.813122 8.148600 2.472998 5.652677 42 H 3.932064 3.306639 2.066921 4.959686 12.149478 43 H 4.155089 2.788909 2.084426 5.108993 12.443490 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615559 1.517726 0.000000 15 C 4.686852 4.132748 2.686098 1.563381 0.000000 16 C 5.084481 5.053709 3.897171 2.591248 1.483585 17 C 5.847901 5.775383 4.999213 3.828873 2.455606 18 C 6.439380 5.931831 5.313709 4.368638 2.813880 19 C 5.895262 5.007900 4.508553 3.878460 2.422868 20 C 4.925113 3.926902 3.180543 2.682216 1.473386 21 C 5.491765 4.803320 2.599232 1.472408 1.580950 22 C 6.619237 6.183607 3.883941 2.623135 2.681558 23 C 8.507471 8.410336 6.087212 4.796356 4.887140 24 C 8.804585 8.387376 6.040889 4.837710 4.725732 25 C 10.205473 9.659032 7.320146 6.190957 5.956602 26 C 11.289887 10.874746 8.486771 7.335913 7.195368 27 C 12.582514 12.067846 9.693358 8.585897 8.363932 28 C 12.895336 12.180136 9.884475 8.852860 8.488352 29 C 11.965416 11.114246 8.908422 7.936701 7.474159 30 C 10.600770 9.810962 7.582497 6.567887 6.143286 31 C 14.292711 13.517289 11.244676 10.247855 9.844515 32 H 1.080122 3.133693 4.462259 4.879612 5.460931 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126842 5.450684 4.160449 2.760789 2.222188 35 H 7.508987 6.985544 6.339665 5.355440 3.795521 36 H 5.968714 4.908459 2.759575 2.182834 2.211310 37 H 9.279253 9.333674 7.032229 5.738468 5.863268 38 H 11.217921 10.984772 8.575619 7.390831 7.389224 39 H 13.433980 13.003520 10.601048 9.479394 9.313303 40 H 12.393777 11.396967 9.300579 8.416582 7.856943 41 H 9.925072 9.005141 6.882732 5.942483 5.413631 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900787 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034376 3.615485 2.644890 22 C 3.105666 4.125772 4.617400 4.556171 3.865314 23 C 4.750416 5.575498 6.279829 6.589987 6.129371 24 C 4.831568 5.532071 5.924162 6.115347 5.739780 25 C 6.072939 6.588105 6.783671 7.001612 6.786429 26 C 7.186139 7.701082 8.006914 8.321105 8.112621 27 C 8.377384 8.781028 8.950196 9.268047 9.160127 28 C 8.614318 8.901289 8.841602 9.081883 9.078216 29 C 7.718814 7.966674 7.758249 7.896334 7.921162 30 C 6.409108 6.761221 6.653694 6.767164 6.689020 31 C 9.972635 10.183932 10.038446 10.283417 10.352339 32 H 5.621815 6.317629 7.038488 6.644162 5.774757 33 H 5.519294 6.145079 6.051962 4.955753 3.927650 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345905 3.672897 2.713333 37 H 5.576510 6.345847 7.138285 7.554673 7.138179 38 H 7.280676 7.885937 8.374877 8.740786 8.453090 39 H 9.261360 9.674526 9.915154 10.283307 10.167964 40 H 8.182085 8.328682 7.933799 7.997249 8.113886 41 H 5.817798 6.132926 5.871439 5.859832 5.799026 42 H 4.297553 5.239019 5.254833 4.244340 2.943748 43 H 4.685358 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213379 4.271899 2.796292 29 C 6.484770 5.518025 4.950556 3.764155 2.421229 30 C 5.125490 4.133102 3.767884 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232133 32 H 6.319302 7.334493 9.050983 9.470192 10.900887 33 H 5.016717 6.466791 8.799944 8.614404 9.790476 34 H 2.972922 3.099941 4.335908 4.720477 6.054397 35 H 4.843410 5.226935 6.636048 6.188698 6.854107 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288765 4.841723 2.741825 2.737995 2.161347 39 H 8.219627 6.866916 5.077291 4.655016 3.405061 40 H 6.945128 6.153843 5.890046 4.632145 3.404444 41 H 4.471615 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155589 6.491566 6.216414 7.363210 43 H 3.069491 4.100685 6.082483 6.126094 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926455 13.246259 13.629278 12.750275 11.375237 33 H 11.061272 12.185214 12.180836 11.044571 9.796891 34 H 7.023979 8.288306 8.698369 7.945604 6.617047 35 H 8.030823 8.852025 8.650817 7.577700 6.605773 36 H 6.242935 7.309321 7.307124 6.231997 4.945350 37 H 2.926787 4.257243 5.286567 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608556 9.725869 9.766369 8.692729 7.427726 43 H 8.476816 9.696878 9.971541 9.082818 7.770721 31 32 33 34 35 31 C 0.000000 32 H 15.040180 0.000000 33 H 13.469704 4.162744 0.000000 34 H 10.088036 5.528108 6.065089 0.000000 35 H 9.758390 8.079765 7.050440 4.189702 0.000000 36 H 8.624434 6.893191 4.890311 3.982098 5.083996 37 H 6.627249 9.743402 9.777977 5.035208 7.434765 38 H 4.584660 11.783581 11.266715 6.958234 8.471113 39 H 2.673483 14.059864 13.158232 9.092062 9.804603 40 H 2.675254 13.221515 11.231816 8.530856 7.677534 41 H 4.599849 10.745045 8.923148 6.177861 5.856017 42 H 11.072855 5.192954 2.573867 4.775423 6.225499 43 H 11.332213 4.806730 3.537307 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584401 2.284649 0.000000 39 H 8.301339 4.713440 2.456808 0.000000 40 H 6.560926 6.321022 4.954261 4.298536 0.000000 41 H 4.160445 4.771176 4.292827 4.954337 2.479759 42 H 2.499285 7.500281 8.826215 10.684092 8.967501 43 H 3.207750 6.965528 8.488083 10.552100 9.535242 41 42 43 41 H 0.000000 42 H 6.627380 0.000000 43 H 7.165574 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237889 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887637247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546802303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000035 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2489 2407. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1985. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001205 -0.000000157 0.000000194 2 9 -0.000000253 -0.000001881 0.000000008 3 9 -0.000001122 0.000000650 -0.000000159 4 8 0.000000849 0.000000329 0.000000129 5 1 0.000001099 0.000000391 0.000000063 6 7 0.000000058 0.000001214 0.000000049 7 7 0.000000767 0.000000868 0.000000109 8 7 0.000000249 0.000001212 -0.000000132 9 7 0.000000069 0.000000066 0.000000055 10 7 -0.000000770 -0.000000792 -0.000000015 11 6 0.000000468 0.000000857 0.000000010 12 6 -0.000000269 0.000001505 0.000000031 13 6 0.000000175 0.000001277 -0.000000085 14 6 0.000000433 0.000000715 -0.000000031 15 6 -0.000000412 -0.000000143 -0.000000027 16 6 -0.000000002 -0.000000774 0.000000006 17 6 -0.000000602 -0.000001275 -0.000000047 18 6 -0.000001154 -0.000001046 -0.000000174 19 6 -0.000001302 -0.000000648 -0.000000124 20 6 -0.000000982 0.000000391 -0.000000175 21 6 -0.000000003 0.000000439 0.000000183 22 6 0.000000351 0.000000022 -0.000000079 23 6 0.000001057 -0.000000407 0.000000201 24 6 0.000000470 -0.000000364 0.000000069 25 6 0.000000213 -0.000000430 0.000000045 26 6 0.000000641 -0.000000584 0.000000139 27 6 0.000000455 -0.000000623 0.000000091 28 6 -0.000000310 -0.000000574 0.000000064 29 6 -0.000000810 -0.000000460 -0.000000042 30 6 -0.000000510 -0.000000238 -0.000000030 31 6 -0.000000522 -0.000000829 -0.000000274 32 1 0.000000923 0.000000648 0.000000060 33 1 -0.000000732 0.000001644 -0.000000185 34 1 0.000000520 -0.000000837 0.000000100 35 1 -0.000001583 -0.000001444 -0.000000126 36 1 -0.000000343 0.000000820 -0.000000065 37 1 0.000001549 -0.000000716 0.000000223 38 1 0.000001258 -0.000000694 0.000000175 39 1 0.000000801 -0.000000883 0.000000120 40 1 -0.000001304 -0.000000313 -0.000000175 41 1 -0.000000845 -0.000000102 -0.000000118 42 1 -0.000000337 0.000001513 -0.000000094 43 1 0.000000558 0.000001652 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000685 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 0.000000061 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 20 41 DE= 8.19D-12 DEPred=-4.68D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00187 0.00220 0.00347 0.00901 0.01112 Eigenvalues --- 0.01333 0.01550 0.01584 0.01647 0.01811 Eigenvalues --- 0.01861 0.01904 0.02003 0.02040 0.02096 Eigenvalues --- 0.02105 0.02152 0.02161 0.02195 0.02205 Eigenvalues --- 0.02213 0.02228 0.02245 0.02331 0.02381 Eigenvalues --- 0.02458 0.02515 0.02534 0.02554 0.02613 Eigenvalues --- 0.02889 0.03633 0.04425 0.05180 0.05361 Eigenvalues --- 0.05677 0.05808 0.06444 0.06500 0.07318 Eigenvalues --- 0.08033 0.08897 0.09252 0.10387 0.11960 Eigenvalues --- 0.13008 0.14924 0.15846 0.15869 0.15973 Eigenvalues --- 0.15993 0.15997 0.16002 0.16009 0.16122 Eigenvalues --- 0.16744 0.17261 0.18656 0.20322 0.21384 Eigenvalues --- 0.22011 0.22545 0.22754 0.22939 0.23794 Eigenvalues --- 0.23855 0.24032 0.24440 0.24611 0.24924 Eigenvalues --- 0.24965 0.25166 0.25976 0.26745 0.27600 Eigenvalues --- 0.29683 0.30196 0.30764 0.31487 0.33265 Eigenvalues --- 0.33307 0.33614 0.34336 0.34812 0.34984 Eigenvalues --- 0.35069 0.35260 0.35299 0.35342 0.35396 Eigenvalues --- 0.35424 0.35491 0.35625 0.35776 0.35945 Eigenvalues --- 0.36062 0.36433 0.36861 0.40243 0.41877 Eigenvalues --- 0.42533 0.44207 0.44460 0.45800 0.46362 Eigenvalues --- 0.46611 0.47330 0.48079 0.48960 0.49982 Eigenvalues --- 0.50449 0.51445 0.51802 0.53313 0.54174 Eigenvalues --- 0.54320 0.56581 0.57380 0.58403 0.60334 Eigenvalues --- 0.64345 0.67131 1.28399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.74791301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87124356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60238 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51671 -0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92803 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00001 -0.00001 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11760 A25 2.10731 -0.00000 0.00000 0.00001 0.00001 2.10732 A26 2.03320 0.00000 0.00000 -0.00000 -0.00000 2.03320 A27 2.16502 -0.00000 0.00000 -0.00001 -0.00001 2.16501 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A30 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A32 2.08046 0.00000 0.00000 0.00000 0.00000 2.08047 A33 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A34 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A35 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 -0.00000 0.00000 -0.00000 -0.00000 2.07897 A37 2.02138 -0.00000 0.00000 0.00000 0.00000 2.02138 A38 2.06849 0.00000 0.00000 -0.00000 -0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 -0.00000 2.17457 A40 2.15061 0.00000 0.00000 -0.00000 -0.00000 2.15060 A41 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 A42 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A43 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A44 2.19205 0.00000 0.00000 0.00000 0.00000 2.19205 A45 2.03087 -0.00000 0.00000 -0.00000 -0.00000 2.03086 A46 2.13825 0.00000 0.00000 0.00001 0.00001 2.13826 A47 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.99262 -0.00000 0.00000 -0.00000 -0.00000 1.99262 A50 2.19643 0.00000 0.00000 0.00000 0.00000 2.19643 A51 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A52 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A53 2.10360 0.00000 0.00000 0.00000 0.00000 2.10361 A54 2.24668 0.00000 0.00000 -0.00000 -0.00000 2.24668 A55 1.99604 0.00000 0.00000 0.00000 0.00000 1.99604 A56 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A57 2.21024 -0.00000 0.00000 -0.00000 -0.00000 2.21024 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A60 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A61 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A62 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A63 2.07418 0.00000 0.00000 0.00000 0.00000 2.07418 A64 2.08987 0.00000 0.00000 -0.00000 -0.00000 2.08987 A65 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A66 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A69 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 0.00000 0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A74 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A75 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A76 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00923 -0.00000 0.00000 -0.00000 -0.00000 0.00923 D2 3.13708 -0.00000 0.00000 -0.00001 -0.00001 3.13707 D3 -0.01017 0.00000 0.00000 -0.00000 -0.00000 -0.01017 D4 3.12033 0.00000 0.00000 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1.20930 D23 2.26472 0.00000 0.00000 0.00001 0.00001 2.26473 D24 0.11660 0.00000 0.00000 0.00001 0.00001 0.11661 D25 -1.95785 -0.00000 0.00000 0.00001 0.00001 -1.95785 D26 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D27 -3.13428 0.00000 0.00000 0.00001 0.00001 -3.13427 D28 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00264 D29 -3.13412 -0.00000 0.00000 -0.00001 -0.00001 -3.13413 D30 1.16318 -0.00000 0.00000 0.00001 0.00001 1.16319 D31 -1.34205 0.00000 0.00000 0.00002 0.00002 -1.34204 D32 -2.64665 -0.00000 0.00000 0.00001 0.00001 -2.64664 D33 -3.01364 -0.00000 0.00000 0.00001 0.00001 -3.01363 D34 0.76431 0.00000 0.00000 0.00001 0.00001 0.76433 D35 -0.54029 -0.00000 0.00000 0.00001 0.00001 -0.54028 D36 -0.91367 -0.00000 0.00000 0.00001 0.00001 -0.91366 D37 2.86429 0.00000 0.00000 0.00001 0.00001 2.86430 D38 1.55969 -0.00000 0.00000 0.00001 0.00001 1.55969 D39 -0.03917 -0.00000 0.00000 -0.00001 -0.00001 -0.03918 D40 -2.58645 -0.00000 0.00000 -0.00000 -0.00000 -2.58645 D41 2.45280 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1.24042 D78 -1.91562 -0.00000 0.00000 -0.00003 -0.00003 -1.91565 D79 -2.70083 0.00000 0.00000 -0.00003 -0.00003 -2.70086 D80 0.42628 -0.00000 0.00000 -0.00003 -0.00003 0.42625 D81 0.00953 -0.00000 0.00000 0.00000 0.00000 0.00954 D82 3.14011 0.00000 0.00000 0.00001 0.00001 3.14012 D83 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11980 D84 0.01077 0.00000 0.00000 0.00001 0.00001 0.01078 D85 -2.95314 0.00000 0.00000 0.00008 0.00008 -2.95306 D86 0.18917 0.00000 0.00000 0.00008 0.00008 0.18925 D87 0.19992 0.00000 0.00000 0.00008 0.00008 0.20000 D88 -2.94095 0.00000 0.00000 0.00008 0.00008 -2.94088 D89 -3.13176 -0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02304 -0.00000 0.00000 0.00000 0.00000 0.02304 D91 0.00912 -0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 0.00001 0.00001 -3.11926 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000062 0.000004 NO Predicted change in Energy=-4.454856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669461 5.269961 7.278470 2 9 0 -1.115068 8.032187 3.889810 3 9 0 3.891433 9.710675 3.949363 4 8 0 3.114465 5.648255 4.846620 5 1 0 3.310375 5.419894 3.916284 6 7 0 5.280819 7.424239 0.936355 7 7 0 4.419053 6.009509 2.463458 8 7 0 4.982856 7.078437 3.075683 9 7 0 2.048207 7.513503 8.466231 10 7 0 -0.476246 9.384171 15.405966 11 6 0 4.621291 6.267873 1.183450 12 6 0 5.485289 7.908082 2.148401 13 6 0 4.947644 7.189123 4.523501 14 6 0 3.542135 6.942832 5.040583 15 6 0 2.431899 8.038001 4.930398 16 6 0 1.069208 7.566259 4.581753 17 6 0 0.118720 8.445169 4.213869 18 6 0 0.358907 9.865671 4.401013 19 6 0 1.646228 10.254507 4.347195 20 6 0 2.669008 9.406420 4.438384 21 6 0 3.080838 7.565711 6.292466 22 6 0 2.302012 6.892526 7.351515 23 6 0 1.021297 5.485264 8.851874 24 6 0 1.322174 6.728964 9.333538 25 6 0 0.937302 7.281655 10.646649 26 6 0 0.399049 6.469707 11.652135 27 6 0 0.031802 7.005720 12.875829 28 6 0 0.204977 8.373552 13.114584 29 6 0 0.748781 9.193459 12.120354 30 6 0 1.110739 8.647290 10.898943 31 6 0 -0.171823 8.933080 14.382098 32 1 0 4.280398 5.596826 0.408756 33 1 0 5.976206 8.836680 2.397731 34 1 0 0.844801 6.509517 4.642348 35 1 0 -0.460555 10.489148 4.752699 36 1 0 3.714552 8.343885 6.705539 37 1 0 0.453213 4.697170 9.323765 38 1 0 0.273985 5.404843 11.488671 39 1 0 -0.382938 6.370425 13.650158 40 1 0 0.883639 10.252690 12.308065 41 1 0 1.532946 9.275216 10.123540 42 1 0 5.318204 8.173761 4.796139 43 1 0 5.597720 6.424142 4.956820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978299 5.280712 0.000000 4 O 2.853951 4.948491 4.232258 0.000000 5 H 3.744245 5.138999 4.330072 0.977780 0.000000 6 N 7.609550 7.071059 4.029442 4.810134 4.096344 7 N 5.593883 6.062360 4.023050 2.740788 1.920291 8 N 5.649123 6.225522 2.980470 2.944915 2.500914 9 N 2.566652 5.587393 5.350434 4.209232 5.165102 10 N 9.358792 11.612829 12.265275 11.762230 12.730545 11 C 6.845319 6.583540 4.476143 4.009148 3.147372 12 C 6.916490 6.827343 3.005525 4.243584 3.747898 13 C 4.692497 6.153763 2.793464 2.416450 2.485867 14 C 3.363561 4.919401 2.995618 1.377118 1.907118 15 C 3.709016 3.696461 2.427037 2.486725 2.941876 16 C 3.592433 2.338147 3.600471 2.816375 3.173729 17 C 4.677448 1.340821 3.988086 4.146998 4.407664 18 C 5.578338 2.407404 3.564653 5.057496 5.358270 19 C 5.782613 3.573886 2.344135 4.860319 5.131135 20 C 5.116197 4.063088 1.351309 3.806428 4.071403 21 C 2.869609 4.857569 3.278425 2.401716 3.209900 22 C 1.743036 4.995864 4.694983 2.912523 3.871207 23 C 1.715247 5.972683 7.080000 4.522165 5.440974 24 C 2.544132 6.105138 6.669411 4.951028 5.917200 25 C 3.990940 7.101435 7.712371 6.406900 7.375326 26 C 4.709807 8.061487 9.057225 7.373147 8.331945 27 C 6.084835 9.116878 10.094322 8.707107 9.671469 28 C 6.770319 9.324993 9.968909 9.178867 10.147724 29 C 6.299630 8.518470 8.769771 8.430430 9.386603 30 C 4.982605 7.379736 7.560404 7.045548 8.000750 31 C 8.201848 10.573051 11.223042 10.607314 11.575899 32 H 7.356412 6.867297 5.441594 4.588756 3.643488 33 H 7.422341 7.291068 2.741844 4.934843 4.592068 34 H 3.027491 2.593438 4.473209 2.436159 2.791684 35 H 6.177087 2.685074 4.493458 6.018624 6.373133 36 H 3.736263 5.599170 3.081543 3.328980 4.061160 37 H 2.447567 6.565798 8.114234 5.294493 6.158454 38 H 4.437493 8.159356 9.405706 7.228030 8.158489 39 H 6.783935 9.927832 11.114538 9.500297 10.454299 40 H 7.123338 8.932664 8.899917 9.047131 9.983334 41 H 4.914787 6.885962 6.623635 6.595599 7.520158 42 H 5.282740 6.498343 2.261595 3.352192 3.519844 43 H 4.706741 6.984685 3.837666 2.603978 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187484 1.354733 0.000000 9 N 8.194924 6.626929 6.153004 0.000000 10 N 15.695693 14.242922 13.680427 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426476 12 C 1.320973 2.200158 1.341864 7.203068 14.611015 13 C 3.610250 2.432011 1.452469 4.904802 12.355763 14 C 4.483243 2.877786 2.440266 3.780549 11.381945 15 C 4.944233 3.761564 3.296683 3.595056 10.954770 16 C 5.571963 4.258181 4.221713 4.006294 11.084080 17 C 6.199328 5.243019 5.179116 4.761670 11.247166 18 C 6.495358 5.925276 5.559324 4.991234 11.047095 19 C 5.731885 5.408977 4.778834 4.963985 11.294193 20 C 4.797375 4.301395 3.553921 4.493559 11.409687 21 C 5.792052 4.344410 3.768661 2.407136 9.950654 22 C 7.092975 5.399508 5.050171 1.301008 8.877004 23 C 9.195575 7.254753 7.183073 2.305866 7.771758 24 C 9.309510 7.570092 7.258339 1.376535 6.867227 25 C 10.638435 8.983628 8.586462 2.458066 5.391641 26 C 11.814007 10.040120 9.743581 3.736203 4.832338 27 C 13.049076 11.342746 10.980031 4.875273 3.509521 28 C 13.227798 11.695881 11.193078 5.073891 2.595351 29 C 12.196367 10.810370 10.208173 4.226510 3.511738 30 C 10.869158 9.437174 8.868934 2.842958 4.834746 31 C 14.587526 13.102572 12.563655 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182891 33 H 2.148062 3.228303 2.130207 7.348923 14.530934 34 H 5.852295 4.215785 4.461122 4.132584 11.218925 35 H 7.544636 7.008450 6.638980 5.379467 10.710430 36 H 6.048341 4.892943 4.047939 2.562475 9.713002 37 H 10.054420 8.032058 8.076301 3.348298 7.734665 38 H 11.853174 9.949960 9.785334 4.090166 5.634101 39 H 13.958133 12.179148 11.879080 5.838681 3.489160 40 H 12.516035 11.288049 10.588501 4.859944 3.492935 41 H 10.093416 8.813133 8.148620 2.473014 5.652676 42 H 3.932063 3.306639 2.066921 4.959677 12.149451 43 H 4.155088 2.788912 2.084426 5.108983 12.443451 11 12 13 14 15 11 C 0.000000 12 C 2.089955 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615559 1.517726 0.000000 15 C 4.686834 4.132745 2.686101 1.563381 0.000000 16 C 5.084443 5.053693 3.897165 2.591246 1.483584 17 C 5.847837 5.775351 4.999203 3.828869 2.455605 18 C 6.439315 5.931797 5.313701 4.368636 2.813880 19 C 5.895213 5.007874 4.508549 3.878459 2.422871 20 C 4.925087 3.926892 3.180540 2.682212 1.473387 21 C 5.491760 4.803320 2.599236 1.472408 1.580952 22 C 6.619235 6.183607 3.883942 2.623136 2.681564 23 C 8.507477 8.410340 6.087213 4.796360 4.887150 24 C 8.804585 8.387374 6.040881 4.837710 4.725750 25 C 10.205472 9.659027 7.320134 6.190956 5.956626 26 C 11.289882 10.874728 8.486737 7.335902 7.195399 27 C 12.582510 12.067828 9.693324 8.585888 8.363966 28 C 12.895335 12.180128 9.884457 8.852857 8.488384 29 C 11.965420 11.114250 8.908423 7.936707 7.474184 30 C 10.600774 9.810968 7.582504 6.567895 6.143307 31 C 14.292710 13.517280 11.244655 10.247852 9.844549 32 H 1.080122 3.133693 4.462259 4.879609 5.460910 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126815 5.450677 4.160446 2.760790 2.222187 35 H 7.508918 6.985509 6.339662 5.355442 3.795522 36 H 5.968707 4.908456 2.759580 2.182832 2.211309 37 H 9.279263 9.333681 7.032232 5.738474 5.863278 38 H 11.217909 10.984741 8.575567 7.390809 7.389253 39 H 13.433973 13.003495 10.601002 9.479379 9.313341 40 H 12.393784 11.396980 9.300593 8.416594 7.856966 41 H 9.925079 9.005160 6.882760 5.942500 5.413643 42 H 4.143624 2.666274 1.086810 2.174709 2.892614 43 H 3.900789 3.178353 1.093416 2.121670 3.553542 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452769 0.000000 19 C 2.759465 2.371657 1.345840 0.000000 20 C 2.442561 2.734662 2.355605 1.331783 0.000000 21 C 2.640681 3.723997 4.034392 3.615496 2.644888 22 C 3.105689 4.125807 4.617435 4.556194 3.865317 23 C 4.750450 5.575551 6.279879 6.590019 6.129381 24 C 4.831617 5.532149 5.924240 6.115397 5.739797 25 C 6.073003 6.588209 6.783778 7.001682 6.786456 26 C 7.186226 7.701223 8.007056 8.321197 8.112656 27 C 8.377477 8.781180 8.950353 9.268149 9.160168 28 C 8.614397 8.901421 8.841743 9.081977 9.078255 29 C 7.718871 7.966770 7.758356 7.896407 7.921192 30 C 6.409153 6.761299 6.653780 6.767222 6.689043 31 C 9.972719 10.184073 10.038598 10.283518 10.352382 32 H 5.621771 6.317555 7.038412 6.644106 5.774728 33 H 5.519289 6.145061 6.051942 4.955739 3.927649 34 H 1.082004 2.111288 3.399721 3.841139 3.429486 35 H 3.303434 2.191745 1.088083 2.158245 3.326448 36 H 3.480375 4.375920 4.345920 3.672904 2.713325 37 H 5.576541 6.345898 7.138332 7.554703 7.138188 38 H 7.280771 7.886092 8.375028 8.740880 8.453124 39 H 9.261464 9.674698 9.915329 10.283420 10.168009 40 H 8.182130 8.328760 7.933889 7.997312 8.113914 41 H 5.817816 6.132962 5.871483 5.859864 5.799038 42 H 4.297556 5.239020 5.254837 4.244345 2.943752 43 H 4.685352 5.886931 6.292710 5.536933 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861516 3.587724 2.540727 1.475755 0.000000 26 C 6.092558 4.721798 3.032785 2.509036 1.399992 27 C 7.276735 5.973668 4.413966 3.780142 2.421841 28 C 7.447447 6.309038 5.213375 4.271897 2.796291 29 C 6.484777 5.518030 4.950550 3.764154 2.421228 30 C 5.125498 4.133107 3.767877 2.484989 1.399533 31 C 8.825624 7.727407 6.625281 5.707723 4.232132 32 H 6.319296 7.334490 9.050991 9.470194 10.900890 33 H 5.016720 6.466793 8.799948 8.614401 9.790470 34 H 2.972927 3.099958 4.335938 4.720520 6.054452 35 H 4.843431 5.226979 6.636111 6.188796 6.854244 36 H 1.085254 2.125793 4.475722 3.903566 4.936983 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288746 4.841711 2.741832 2.737991 2.161346 39 H 8.219615 6.866910 5.077294 4.655014 3.405061 40 H 6.945140 6.153851 5.890039 4.632145 3.404443 41 H 4.471633 3.735344 4.030217 2.674308 2.145395 42 H 2.759443 4.155589 6.491565 6.216405 7.363194 43 H 3.069499 4.100687 6.082482 6.126082 7.404659 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926457 13.246262 13.629282 12.750280 11.375240 33 H 11.061249 12.185191 12.180826 11.044576 9.796900 34 H 7.024059 8.288389 8.698436 7.945650 6.617082 35 H 8.031005 8.852227 8.651000 7.577839 6.605885 36 H 6.242909 7.309296 7.307110 6.231998 4.945355 37 H 2.926795 4.257246 5.286560 5.303290 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608517 9.725829 9.766347 8.692729 7.427732 43 H 8.476762 9.696823 9.971509 9.082816 7.770728 31 32 33 34 35 31 C 0.000000 32 H 15.040184 0.000000 33 H 13.469692 4.162744 0.000000 34 H 10.088108 5.528076 6.065089 0.000000 35 H 9.758588 8.079684 7.050419 4.189701 0.000000 36 H 8.624420 6.893184 4.890310 3.982101 5.084019 37 H 6.627242 9.743414 9.777983 5.035238 7.434825 38 H 4.584661 11.783579 11.266678 6.958325 8.471306 39 H 2.673482 14.059868 13.158200 9.092158 9.804829 40 H 2.675253 13.221521 11.231832 8.530890 7.677651 41 H 4.599849 10.745049 8.923172 6.177871 5.856074 42 H 11.072830 5.192954 2.573867 4.775425 6.225509 43 H 11.332178 4.806732 3.537305 4.764075 7.298536 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584362 2.284675 0.000000 39 H 8.301307 4.713449 2.456811 0.000000 40 H 6.560938 6.321006 4.954261 4.298536 0.000000 41 H 4.160470 4.771160 4.292826 4.954337 2.479760 42 H 2.499290 7.500281 8.826156 10.684039 8.967516 43 H 3.207764 6.965530 8.488004 10.552027 9.535258 41 42 43 41 H 0.000000 42 H 6.627411 0.000000 43 H 7.165612 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237870 0.0641713 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9871601871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9530767121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000089 0.000061 -0.000043 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2456 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1990 751. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001271 -0.000000319 0.000000020 2 9 -0.000000266 -0.000001810 0.000000037 3 9 -0.000001212 0.000000911 -0.000000230 4 8 0.000001224 0.000000570 0.000000240 5 1 0.000001156 0.000000433 0.000000322 6 7 -0.000000420 0.000001484 -0.000000117 7 7 0.000000651 0.000001009 -0.000000088 8 7 0.000000253 0.000001291 0.000000297 9 7 0.000000128 0.000000051 -0.000000021 10 7 -0.000000832 -0.000000823 -0.000000071 11 6 0.000001096 0.000000700 0.000000026 12 6 -0.000000225 0.000001084 -0.000000309 13 6 0.000000212 0.000001444 0.000000002 14 6 -0.000000323 -0.000000569 -0.000000074 15 6 0.000000573 0.000000842 0.000000207 16 6 -0.000000313 -0.000000695 0.000000211 17 6 -0.000000336 -0.000001669 0.000000091 18 6 -0.000001086 -0.000000382 -0.000000071 19 6 -0.000001535 -0.000000880 -0.000000054 20 6 -0.000001417 0.000000046 -0.000000305 21 6 -0.000000021 0.000000605 -0.000000716 22 6 0.000000169 0.000000080 0.000000351 23 6 0.000001260 -0.000000515 0.000000023 24 6 0.000000475 -0.000000235 0.000000102 25 6 0.000000234 -0.000000326 -0.000000057 26 6 0.000000760 -0.000000662 0.000000141 27 6 0.000000360 -0.000000871 0.000000029 28 6 -0.000000315 -0.000000606 0.000000006 29 6 -0.000000659 -0.000000301 -0.000000128 30 6 -0.000000519 -0.000000308 -0.000000071 31 6 -0.000000569 -0.000000617 0.000000055 32 1 0.000000838 0.000000712 0.000000136 33 1 -0.000000658 0.000001632 -0.000000064 34 1 0.000000533 -0.000000820 0.000000043 35 1 -0.000001563 -0.000001598 -0.000000198 36 1 -0.000000454 0.000000722 -0.000000022 37 1 0.000001530 -0.000000692 0.000000172 38 1 0.000001141 -0.000000626 0.000000197 39 1 0.000000678 -0.000000863 0.000000096 40 1 -0.000001278 -0.000000315 -0.000000137 41 1 -0.000000795 -0.000000138 -0.000000073 42 1 -0.000000266 0.000001419 -0.000000026 43 1 0.000000521 0.000001604 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 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 0.000000633 RMS 0.000000147 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 20 42 DE= 2.64D-11 DEPred=-4.45D-11 R=-5.92D-01 Trust test=-5.92D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00205 0.00222 0.00377 0.00871 0.01091 Eigenvalues --- 0.01324 0.01561 0.01585 0.01632 0.01812 Eigenvalues --- 0.01861 0.01912 0.02003 0.02040 0.02097 Eigenvalues --- 0.02105 0.02152 0.02162 0.02196 0.02204 Eigenvalues --- 0.02213 0.02227 0.02251 0.02327 0.02374 Eigenvalues --- 0.02449 0.02515 0.02539 0.02583 0.02609 Eigenvalues --- 0.02875 0.03664 0.04420 0.05184 0.05372 Eigenvalues --- 0.05680 0.05808 0.06436 0.06489 0.07420 Eigenvalues --- 0.08020 0.08862 0.09249 0.10383 0.12033 Eigenvalues --- 0.13002 0.14818 0.15828 0.15870 0.15971 Eigenvalues --- 0.15992 0.15997 0.16002 0.16009 0.16123 Eigenvalues --- 0.16684 0.17254 0.18689 0.20325 0.21510 Eigenvalues --- 0.22013 0.22544 0.22702 0.22930 0.23804 Eigenvalues --- 0.23849 0.24022 0.24454 0.24620 0.24911 Eigenvalues --- 0.24956 0.25147 0.25972 0.26790 0.27591 Eigenvalues --- 0.29710 0.30272 0.30782 0.31533 0.33236 Eigenvalues --- 0.33395 0.33646 0.34344 0.34775 0.34995 Eigenvalues --- 0.35087 0.35261 0.35306 0.35332 0.35395 Eigenvalues --- 0.35425 0.35490 0.35625 0.35777 0.35951 Eigenvalues --- 0.36081 0.36445 0.36820 0.40276 0.41940 Eigenvalues --- 0.42539 0.44584 0.45189 0.45789 0.46386 Eigenvalues --- 0.46623 0.47311 0.48121 0.49041 0.49891 Eigenvalues --- 0.50469 0.51560 0.51750 0.53268 0.54185 Eigenvalues --- 0.54543 0.56574 0.57576 0.58478 0.60382 Eigenvalues --- 0.64356 0.67047 1.28392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.19434592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45365 0.54635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60238 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 -0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 -0.00000 -0.00000 -0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 -0.00000 -0.00000 2.51671 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 -0.00000 0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 -0.00000 0.00000 2.58369 R35 2.04099 -0.00000 -0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 0.00000 2.64473 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 0.00000 -0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 -0.00000 -0.00000 -0.00000 1.55264 A2 1.86642 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 -0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 -0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 0.00000 2.21099 A14 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A15 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 -0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 0.00000 -0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A20 1.90893 -0.00000 -0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 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2.12013 A59 2.08694 0.00000 -0.00000 0.00000 0.00000 2.08694 A60 2.07612 -0.00000 -0.00000 -0.00000 -0.00000 2.07612 A61 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A62 2.10077 0.00000 0.00000 -0.00000 0.00000 2.10078 A63 2.07418 -0.00000 -0.00000 -0.00000 -0.00000 2.07418 A64 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A65 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A66 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A67 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09421 A68 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A69 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A70 2.09084 -0.00000 0.00000 0.00000 0.00000 2.09084 A71 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A72 2.10027 0.00000 -0.00000 -0.00000 -0.00000 2.10027 A73 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 -0.00000 -0.00000 0.00000 -0.00000 2.09910 A76 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A77 3.14171 -0.00000 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-3.12344 D19 0.01195 0.00000 0.00000 0.00000 0.00000 0.01196 D20 -0.85131 0.00000 -0.00000 -0.00000 -0.00001 -0.85131 D21 -2.99943 -0.00000 -0.00000 -0.00000 -0.00001 -2.99944 D22 1.20930 -0.00000 -0.00000 -0.00000 -0.00001 1.20930 D23 2.26473 -0.00000 -0.00000 -0.00001 -0.00001 2.26472 D24 0.11661 -0.00000 -0.00000 -0.00001 -0.00001 0.11659 D25 -1.95785 -0.00000 -0.00000 -0.00001 -0.00001 -1.95786 D26 -0.00554 -0.00000 -0.00000 0.00000 -0.00000 -0.00554 D27 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13427 D28 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00263 D29 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13412 D30 1.16319 0.00000 -0.00000 -0.00000 -0.00000 1.16318 D31 -1.34204 -0.00000 -0.00001 -0.00000 -0.00001 -1.34205 D32 -2.64664 0.00000 -0.00000 -0.00000 -0.00001 -2.64665 D33 -3.01363 0.00000 -0.00000 -0.00000 -0.00000 -3.01364 D34 0.76433 -0.00000 -0.00001 -0.00000 -0.00001 0.76432 D35 -0.54028 0.00000 -0.00000 -0.00000 -0.00000 -0.54028 D36 -0.91366 0.00000 -0.00000 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2.65925 D73 2.74621 0.00000 -0.00001 0.00000 -0.00001 2.74620 D74 -0.25978 -0.00000 -0.00000 -0.00000 -0.00000 -0.25978 D75 -0.08783 -0.00000 0.00002 0.00000 0.00002 -0.08781 D76 3.03928 0.00000 0.00002 0.00000 0.00002 3.03930 D77 1.24042 0.00000 0.00001 0.00000 0.00002 1.24044 D78 -1.91565 0.00000 0.00002 0.00000 0.00002 -1.91563 D79 -2.70086 -0.00000 0.00001 0.00000 0.00002 -2.70084 D80 0.42625 0.00000 0.00002 0.00000 0.00002 0.42627 D81 0.00954 -0.00000 -0.00000 -0.00000 -0.00000 0.00954 D82 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D83 -3.11980 0.00000 -0.00000 0.00000 -0.00000 -3.11980 D84 0.01078 -0.00000 -0.00000 -0.00000 -0.00000 0.01078 D85 -2.95306 -0.00000 -0.00004 0.00000 -0.00004 -2.95310 D86 0.18925 -0.00000 -0.00004 0.00000 -0.00004 0.18921 D87 0.20000 -0.00000 -0.00004 0.00000 -0.00004 0.19996 D88 -2.94088 -0.00000 -0.00004 0.00000 -0.00004 -2.94091 D89 -3.13176 0.00000 0.00000 0.00000 0.00000 -3.13176 D90 0.02304 0.00000 -0.00000 0.00000 -0.00000 0.02304 D91 0.00912 0.00000 -0.00000 0.00000 0.00000 0.00912 D92 -3.11926 -0.00000 -0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 -0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.163408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669511 5.269946 7.278478 2 9 0 -1.115081 8.032190 3.889894 3 9 0 3.891418 9.710679 3.949339 4 8 0 3.114477 5.648254 4.846616 5 1 0 3.310388 5.419890 3.916281 6 7 0 5.280792 7.424238 0.936333 7 7 0 4.419059 6.009500 2.463448 8 7 0 4.982854 7.078437 3.075666 9 7 0 2.048226 7.513499 8.466229 10 7 0 -0.476308 9.384191 15.405929 11 6 0 4.621282 6.267863 1.183438 12 6 0 5.485268 7.908085 2.148377 13 6 0 4.947651 7.189127 4.523483 14 6 0 3.542145 6.942831 5.040577 15 6 0 2.431908 8.038001 4.930408 16 6 0 1.069210 7.566260 4.581786 17 6 0 0.118714 8.445171 4.213929 18 6 0 0.358903 9.865673 4.401077 19 6 0 1.646223 10.254507 4.347232 20 6 0 2.669006 9.406421 4.438392 21 6 0 3.080862 7.565708 6.292466 22 6 0 2.302042 6.892519 7.351518 23 6 0 1.021338 5.485250 8.851879 24 6 0 1.322197 6.728957 9.333538 25 6 0 0.937309 7.281653 10.646642 26 6 0 0.399014 6.469715 11.652113 27 6 0 0.031750 7.005734 12.875800 28 6 0 0.204950 8.373562 13.114563 29 6 0 0.748798 9.193458 12.120348 30 6 0 1.110771 8.647283 10.898943 31 6 0 -0.171868 8.933096 14.382068 32 1 0 4.280390 5.596810 0.408749 33 1 0 5.976176 8.836690 2.397700 34 1 0 0.844807 6.509517 4.642377 35 1 0 -0.460551 10.489146 4.752786 36 1 0 3.714580 8.343879 6.705536 37 1 0 0.453263 4.697151 9.323772 38 1 0 0.273924 5.404855 11.488644 39 1 0 -0.383026 6.370447 13.650116 40 1 0 0.883676 10.252685 12.308064 41 1 0 1.533010 9.275201 10.123551 42 1 0 5.318208 8.173767 4.796117 43 1 0 5.597732 6.424151 4.956800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183286 0.000000 3 F 5.978307 5.280709 0.000000 4 O 2.853945 4.948498 4.232262 0.000000 5 H 3.744240 5.139025 4.330076 0.977780 0.000000 6 N 7.609542 7.071090 4.029439 4.810130 4.096339 7 N 5.593878 6.062403 4.023059 2.740788 1.920290 8 N 5.649116 6.225546 2.980476 2.944914 2.500911 9 N 2.566653 5.587342 5.350444 4.209232 5.165102 10 N 9.358793 11.612709 12.265280 11.762230 12.730544 11 C 6.845313 6.583587 4.476147 4.009146 3.147369 12 C 6.916482 6.827363 3.005522 4.243581 3.747893 13 C 4.692489 6.153771 2.793473 2.416450 2.485864 14 C 3.363556 4.919403 2.995626 1.377117 1.907118 15 C 3.709018 3.696462 2.427038 2.486728 2.941885 16 C 3.592432 2.338147 3.600469 2.816380 3.173748 17 C 4.677445 1.340821 3.988084 4.147003 4.407687 18 C 5.578336 2.407404 3.564653 5.057501 5.358290 19 C 5.782612 3.573884 2.344135 4.860322 5.131149 20 C 5.116201 4.063087 1.351309 3.806431 4.071413 21 C 2.869609 4.857560 3.278437 2.401717 3.209902 22 C 1.743036 4.995840 4.694993 2.912521 3.871207 23 C 1.715247 5.972645 7.080007 4.522160 5.440969 24 C 2.544132 6.105080 6.669420 4.951026 5.917198 25 C 3.990941 7.101356 7.712379 6.406899 7.375325 26 C 4.709808 8.061381 9.057233 7.373150 8.331947 27 C 6.084836 9.116761 10.094328 8.707109 9.671470 28 C 6.770321 9.324888 9.968914 9.178867 10.147724 29 C 6.299632 8.518389 8.769776 8.430426 9.386600 30 C 4.982606 7.379670 7.560411 7.045544 8.000747 31 C 8.201849 10.572937 11.223046 10.607314 11.575898 32 H 7.356406 6.867354 5.441599 4.588754 3.643486 33 H 7.422333 7.291075 2.741835 4.934839 4.592062 34 H 3.027491 2.593439 4.473206 2.436163 2.791701 35 H 6.177082 2.685075 4.493459 6.018627 6.373153 36 H 3.736260 5.599162 3.081564 3.328980 4.061160 37 H 2.447566 6.565761 8.114241 5.294486 6.158447 38 H 4.437494 8.159242 9.405717 7.228037 8.158494 39 H 6.783935 9.927700 11.114545 9.500301 10.454301 40 H 7.123339 8.932593 8.899920 9.047125 9.983329 41 H 4.914788 6.885924 6.623641 6.595592 7.520153 42 H 5.282734 6.498345 2.261606 3.352193 3.519842 43 H 4.706729 6.984693 3.837676 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153007 0.000000 10 N 15.695694 14.242927 13.680436 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426477 12 C 1.320973 2.200158 1.341864 7.203070 14.611022 13 C 3.610250 2.432010 1.452469 4.904806 12.355778 14 C 4.483242 2.877790 2.440267 3.780549 11.381948 15 C 4.944237 3.761579 3.296689 3.595045 10.954747 16 C 5.571976 4.258209 4.221726 4.006265 11.084024 17 C 6.199354 5.243057 5.179137 4.761627 11.247074 18 C 6.495386 5.925313 5.559345 4.991192 11.046998 19 C 5.731906 5.409006 4.778850 4.963957 11.294130 20 C 4.797384 4.301414 3.553931 4.493550 11.409661 21 C 5.792052 4.344414 3.768662 2.407137 9.950656 22 C 7.092973 5.399510 5.050171 1.301007 8.877004 23 C 9.195569 7.254750 7.183069 2.305865 7.771760 24 C 9.309508 7.570093 7.258341 1.376535 6.867228 25 C 10.638434 8.983630 8.586466 2.458066 5.391641 26 C 11.814010 10.040126 9.743592 3.736207 4.832338 27 C 13.049078 11.342752 10.980043 4.875276 3.509521 28 C 13.227799 11.695886 11.193085 5.073892 2.595351 29 C 12.196364 10.810371 10.208174 4.226507 3.511739 30 C 10.869154 9.437174 8.868933 2.842954 4.834746 31 C 14.587527 13.102577 12.563664 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182887 33 H 2.148062 3.228303 2.130206 7.348923 14.530944 34 H 5.852302 4.215807 4.461130 4.132559 11.218875 35 H 7.544667 7.008487 6.639000 5.379415 10.710305 36 H 6.048344 4.892946 4.047940 2.562481 9.713014 37 H 10.054410 8.032051 8.076295 3.348298 7.734668 38 H 11.853181 9.949970 9.785351 4.090173 5.634100 39 H 13.958137 12.179156 11.879096 5.838685 3.489160 40 H 12.516030 11.288048 10.588498 4.859940 3.492936 41 H 10.093409 8.813130 8.148612 2.473006 5.652677 42 H 3.932064 3.306639 2.066921 4.959683 12.149471 43 H 4.155090 2.788908 2.084426 5.108989 12.443476 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615558 1.517726 0.000000 15 C 4.686847 4.132745 2.686100 1.563382 0.000000 16 C 5.084468 5.053700 3.897169 2.591247 1.483585 17 C 5.847877 5.775367 4.999210 3.828871 2.455605 18 C 6.439357 5.931814 5.313707 4.368638 2.813880 19 C 5.895245 5.007886 4.508552 3.878460 2.422869 20 C 4.925105 3.926896 3.180543 2.682215 1.473386 21 C 5.491764 4.803318 2.599233 1.472408 1.580950 22 C 6.619235 6.183605 3.883941 2.623135 2.681561 23 C 8.507471 8.410335 6.087211 4.796356 4.887144 24 C 8.804584 8.387374 6.040885 4.837709 4.725739 25 C 10.205472 9.659029 7.320141 6.190956 5.956611 26 C 11.289883 10.874737 8.486756 7.335907 7.195381 27 C 12.582511 12.067837 9.693343 8.585893 8.363946 28 C 12.895336 12.180133 9.884469 8.852859 8.488364 29 C 11.965419 11.114249 8.908426 7.936704 7.474167 30 C 10.600773 9.810966 7.582503 6.567892 6.143292 31 C 14.292711 13.517286 11.244669 10.247854 9.844528 32 H 1.080122 3.133693 4.462258 4.879611 5.460925 33 H 3.147863 1.079564 2.879459 4.061527 4.428809 34 H 5.126833 5.450679 4.160448 2.760789 2.222187 35 H 7.508962 6.985527 6.339665 5.355442 3.795521 36 H 5.968712 4.908457 2.759578 2.182833 2.211309 37 H 9.279254 9.333674 7.032228 5.738470 5.863273 38 H 11.217913 10.984755 8.575594 7.390820 7.389237 39 H 13.433975 13.003508 10.601027 9.479386 9.313319 40 H 12.393782 11.396975 9.300590 8.416589 7.856950 41 H 9.925076 9.005151 6.882749 5.942492 5.413633 42 H 4.143625 2.666275 1.086811 2.174709 2.892610 43 H 3.900787 3.178356 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723989 4.034383 3.615490 2.644890 22 C 3.105675 4.125786 4.617416 4.556182 3.865316 23 C 4.750430 5.575522 6.279853 6.590003 6.129376 24 C 4.831586 5.532102 5.924195 6.115369 5.739787 25 C 6.072963 6.588146 6.783715 7.001641 6.786441 26 C 7.186175 7.701142 8.006976 8.321146 8.112637 27 C 8.377421 8.781090 8.950263 9.268091 9.160145 28 C 8.614346 8.901339 8.841658 9.081922 9.078232 29 C 7.718831 7.966705 7.758288 7.896361 7.921174 30 C 6.409120 6.761246 6.653724 6.767185 6.689029 31 C 9.972665 10.183986 10.038506 10.283458 10.352357 32 H 5.621801 6.317603 7.038461 6.644143 5.774749 33 H 5.519287 6.145066 6.051948 4.955742 3.927644 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375914 4.345912 3.672901 2.713330 37 H 5.576523 6.345870 7.138308 7.554688 7.138185 38 H 7.280717 7.886006 8.374946 8.740829 8.453106 39 H 9.261403 9.674598 9.915230 10.283357 10.167984 40 H 8.182095 8.328703 7.933827 7.997270 8.113896 41 H 5.817797 6.132929 5.871447 5.859839 5.799029 42 H 4.297555 5.239021 5.254836 4.244343 2.943751 43 H 4.685355 5.886936 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518028 4.950553 3.764155 2.421228 30 C 5.125495 4.133105 3.767881 2.484989 1.399533 31 C 8.825625 7.727407 6.625283 5.707724 4.232133 32 H 6.319300 7.334491 9.050984 9.470191 10.900887 33 H 5.016716 6.466790 8.799943 8.614401 9.790473 34 H 2.972923 3.099946 4.335919 4.720492 6.054415 35 H 4.843420 5.226955 6.636078 6.188740 6.854164 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890043 4.632145 3.404443 41 H 4.471625 3.735339 4.030222 2.674308 2.145395 42 H 2.759441 4.155589 6.491564 6.216411 7.363204 43 H 3.069494 4.100685 6.082479 6.126087 7.404671 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926454 13.246259 13.629279 12.750277 11.375239 33 H 11.061260 12.185203 12.180832 11.044575 9.796896 34 H 7.024010 8.288338 8.698391 7.945615 6.617054 35 H 8.030903 8.852111 8.650890 7.577750 6.605813 36 H 6.242924 7.309311 7.307120 6.232001 4.945356 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608539 9.725852 9.766363 8.692734 7.427734 43 H 8.476790 9.696853 9.971529 9.082822 7.770728 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469700 4.162744 0.000000 34 H 10.088059 5.528098 6.065085 0.000000 35 H 9.758469 8.079736 7.050425 4.189702 0.000000 36 H 8.624430 6.893189 4.890310 3.982098 5.084007 37 H 6.627245 9.743404 9.777976 5.035219 7.434795 38 H 4.584661 11.783577 11.266696 6.958273 8.471202 39 H 2.673483 14.059864 13.158217 9.092100 9.804702 40 H 2.675253 13.221518 11.231826 8.530860 7.677571 41 H 4.599849 10.745047 8.923160 6.177856 5.856029 42 H 11.072848 5.192954 2.573868 4.775424 6.225505 43 H 11.332201 4.806730 3.537309 4.764078 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284662 0.000000 39 H 8.301326 4.713444 2.456809 0.000000 40 H 6.560936 6.321014 4.954261 4.298536 0.000000 41 H 4.160461 4.771168 4.292826 4.954337 2.479759 42 H 2.499288 7.500280 8.826187 10.684069 8.967515 43 H 3.207756 6.965525 8.488044 10.552066 9.535255 41 42 43 41 H 0.000000 42 H 6.627400 0.000000 43 H 7.165597 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237882 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9880841064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9540006221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000048 -0.000031 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3029 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001228 -0.000000282 0.000000144 2 9 -0.000000238 -0.000001866 0.000000052 3 9 -0.000001166 0.000000691 -0.000000201 4 8 0.000001031 0.000000382 0.000000123 5 1 0.000001069 0.000000416 0.000000140 6 7 -0.000000048 0.000001221 -0.000000069 7 7 0.000000716 0.000000951 0.000000048 8 7 0.000000183 0.000001173 0.000000019 9 7 0.000000094 0.000000028 0.000000018 10 7 -0.000000781 -0.000000831 -0.000000116 11 6 0.000000613 0.000000860 0.000000043 12 6 -0.000000235 0.000001373 -0.000000063 13 6 0.000000160 0.000001307 -0.000000041 14 6 0.000000168 0.000000433 -0.000000007 15 6 -0.000000034 0.000000086 -0.000000001 16 6 -0.000000113 -0.000000723 0.000000036 17 6 -0.000000545 -0.000001217 -0.000000029 18 6 -0.000001253 -0.000001014 -0.000000106 19 6 -0.000001497 -0.000000517 -0.000000118 20 6 -0.000000938 0.000000139 -0.000000140 21 6 0.000000059 0.000000453 -0.000000094 22 6 0.000000258 0.000000143 0.000000094 23 6 0.000001107 -0.000000483 0.000000128 24 6 0.000000519 -0.000000238 0.000000034 25 6 0.000000214 -0.000000386 0.000000049 26 6 0.000000670 -0.000000616 0.000000100 27 6 0.000000394 -0.000000790 0.000000058 28 6 -0.000000292 -0.000000642 -0.000000068 29 6 -0.000000708 -0.000000343 -0.000000152 30 6 -0.000000479 -0.000000282 -0.000000063 31 6 -0.000000612 -0.000000636 0.000000118 32 1 0.000000911 0.000000674 0.000000098 33 1 -0.000000700 0.000001689 -0.000000133 34 1 0.000000528 -0.000000854 0.000000088 35 1 -0.000001507 -0.000001534 -0.000000167 36 1 -0.000000381 0.000000764 -0.000000066 37 1 0.000001527 -0.000000721 0.000000213 38 1 0.000001222 -0.000000675 0.000000185 39 1 0.000000748 -0.000000881 0.000000141 40 1 -0.000001298 -0.000000295 -0.000000147 41 1 -0.000000830 -0.000000119 -0.000000096 42 1 -0.000000336 0.000001510 -0.000000082 43 1 0.000000573 0.000001650 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000031 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 20 43 DE= -2.86D-11 DEPred=-5.16D-11 R= 5.55D-01 Trust test= 5.55D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00195 0.00226 0.00346 0.00885 0.01080 Eigenvalues --- 0.01331 0.01553 0.01587 0.01622 0.01812 Eigenvalues --- 0.01860 0.01911 0.02006 0.02045 0.02097 Eigenvalues --- 0.02105 0.02152 0.02161 0.02195 0.02204 Eigenvalues --- 0.02213 0.02227 0.02247 0.02325 0.02374 Eigenvalues --- 0.02446 0.02513 0.02538 0.02572 0.02608 Eigenvalues --- 0.02863 0.03668 0.04414 0.05189 0.05364 Eigenvalues --- 0.05687 0.05805 0.06442 0.06502 0.07401 Eigenvalues --- 0.08030 0.08866 0.09255 0.10426 0.12053 Eigenvalues --- 0.12986 0.14898 0.15836 0.15865 0.15968 Eigenvalues --- 0.15992 0.15997 0.16002 0.16009 0.16122 Eigenvalues --- 0.16721 0.17265 0.18678 0.20321 0.21486 Eigenvalues --- 0.22011 0.22549 0.22722 0.22928 0.23795 Eigenvalues --- 0.23849 0.24024 0.24462 0.24616 0.24920 Eigenvalues --- 0.24973 0.25215 0.25977 0.26805 0.27601 Eigenvalues --- 0.29702 0.30248 0.30797 0.31521 0.33246 Eigenvalues --- 0.33404 0.33690 0.34341 0.34779 0.34987 Eigenvalues --- 0.35064 0.35257 0.35309 0.35330 0.35396 Eigenvalues --- 0.35424 0.35489 0.35628 0.35777 0.35953 Eigenvalues --- 0.36078 0.36451 0.36829 0.40234 0.41951 Eigenvalues --- 0.42537 0.44369 0.45285 0.45793 0.46417 Eigenvalues --- 0.46744 0.47344 0.48133 0.48982 0.49904 Eigenvalues --- 0.50459 0.51539 0.51803 0.53295 0.54209 Eigenvalues --- 0.54519 0.56591 0.57624 0.58480 0.60384 Eigenvalues --- 0.64370 0.67092 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.47835219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94630815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 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2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01314 0.00000 0.00000 0.00000 0.00000 2.01314 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 0.00000 0.00000 0.00000 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0.00000 3.13502 D97 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000012 0.000004 NO Predicted change in Energy=-3.194471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669526 5.269939 7.278483 2 9 0 -1.115081 8.032197 3.889918 3 9 0 3.891422 9.710675 3.949338 4 8 0 3.114478 5.648251 4.846614 5 1 0 3.310382 5.419891 3.916277 6 7 0 5.280786 7.424241 0.936327 7 7 0 4.419045 6.009506 2.463440 8 7 0 4.982850 7.078436 3.075659 9 7 0 2.048234 7.513495 8.466230 10 7 0 -0.476334 9.384201 15.405915 11 6 0 4.621267 6.267871 1.183430 12 6 0 5.485268 7.908083 2.148372 13 6 0 4.947653 7.189122 4.523477 14 6 0 3.542150 6.942827 5.040575 15 6 0 2.431914 8.038000 4.930413 16 6 0 1.069213 7.566261 4.581796 17 6 0 0.118717 8.445175 4.213946 18 6 0 0.358910 9.865676 4.401096 19 6 0 1.646230 10.254508 4.347245 20 6 0 2.669012 9.406420 4.438398 21 6 0 3.080871 7.565702 6.292468 22 6 0 2.302053 6.892514 7.351520 23 6 0 1.021351 5.485245 8.851883 24 6 0 1.322205 6.728953 9.333539 25 6 0 0.937311 7.281652 10.646640 26 6 0 0.399020 6.469715 11.652114 27 6 0 0.031749 7.005736 12.875797 28 6 0 0.204939 8.373566 13.114555 29 6 0 0.748782 9.193462 12.120337 30 6 0 1.110763 8.647285 10.898936 31 6 0 -0.171888 8.933103 14.382057 32 1 0 4.280367 5.596823 0.408740 33 1 0 5.976185 8.836683 2.397696 34 1 0 0.844808 6.509519 4.642388 35 1 0 -0.460541 10.489150 4.752810 36 1 0 3.714593 8.343872 6.705537 37 1 0 0.453276 4.697145 9.323776 38 1 0 0.273939 5.404852 11.488649 39 1 0 -0.383023 6.370449 13.650116 40 1 0 0.883651 10.252691 12.308049 41 1 0 1.532998 9.275203 10.123542 42 1 0 5.318213 8.173760 4.796112 43 1 0 5.597735 6.424143 4.956789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183289 0.000000 3 F 5.978308 5.280709 0.000000 4 O 2.853944 4.948498 4.232261 0.000000 5 H 3.744240 5.139024 4.330073 0.977780 0.000000 6 N 7.609544 7.071097 4.029436 4.810132 4.096341 7 N 5.593877 6.062398 4.023051 2.740788 1.920290 8 N 5.649116 6.225547 2.980472 2.944915 2.500912 9 N 2.566653 5.587329 5.350444 4.209232 5.165102 10 N 9.358793 11.612670 12.265277 11.762232 12.730544 11 C 6.845314 6.583586 4.476140 4.009147 3.147370 12 C 6.916483 6.827371 3.005523 4.243583 3.747895 13 C 4.692488 6.153772 2.793473 2.416450 2.485865 14 C 3.363556 4.919404 2.995626 1.377117 1.907118 15 C 3.709020 3.696462 2.427038 2.486728 2.941883 16 C 3.592435 2.338147 3.600469 2.816381 3.173745 17 C 4.677448 1.340821 3.988084 4.147004 4.407684 18 C 5.578339 2.407404 3.564653 5.057501 5.358287 19 C 5.782615 3.573884 2.344135 4.860322 5.131146 20 C 5.116203 4.063087 1.351309 3.806431 4.071410 21 C 2.869609 4.857559 3.278438 2.401717 3.209901 22 C 1.743036 4.995836 4.694994 2.912522 3.871207 23 C 1.715247 5.972638 7.080008 4.522160 5.440969 24 C 2.544132 6.105065 6.669420 4.951026 5.917198 25 C 3.990941 7.101333 7.712378 6.406900 7.375325 26 C 4.709808 8.061362 9.057232 7.373151 8.331947 27 C 6.084836 9.116736 10.094327 8.707111 9.671471 28 C 6.770321 9.324855 9.968912 9.178868 10.147724 29 C 6.299631 8.518353 8.769773 8.430427 9.386599 30 C 4.982606 7.379638 7.560408 7.045544 8.000746 31 C 8.201849 10.572901 11.223044 10.607315 11.575898 32 H 7.356407 6.867350 5.441590 4.588754 3.643486 33 H 7.422335 7.291088 2.741841 4.934841 4.592065 34 H 3.027494 2.593439 4.473206 2.436164 2.791699 35 H 6.177085 2.685074 4.493459 6.018627 6.373150 36 H 3.736259 5.599161 3.081566 3.328980 4.061161 37 H 2.447566 6.565754 8.114241 5.294486 6.158447 38 H 4.437495 8.159231 9.405716 7.228039 8.158495 39 H 6.783936 9.927678 11.114543 9.500302 10.454302 40 H 7.123339 8.932551 8.899916 9.047126 9.983328 41 H 4.914788 6.885889 6.623639 6.595592 7.520151 42 H 5.282733 6.498346 2.261607 3.352193 3.519843 43 H 4.706727 6.984693 3.837676 2.603979 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153008 0.000000 10 N 15.695695 14.242927 13.680440 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203072 14.611026 13 C 3.610250 2.432010 1.452469 4.904809 12.355786 14 C 4.483243 2.877788 2.440267 3.780550 11.381949 15 C 4.944238 3.761573 3.296688 3.595041 10.954739 16 C 5.571980 4.258203 4.221726 4.006257 11.084005 17 C 6.199359 5.243051 5.179138 4.761615 11.247045 18 C 6.495390 5.925306 5.559344 4.991181 11.046967 19 C 5.731908 5.408999 4.778849 4.963950 11.294108 20 C 4.797384 4.301407 3.553929 4.493546 11.409650 21 C 5.792053 4.344412 3.768661 2.407137 9.950656 22 C 7.092974 5.399508 5.050171 1.301007 8.877004 23 C 9.195570 7.254749 7.183070 2.305865 7.771760 24 C 9.309509 7.570092 7.258342 1.376535 6.867228 25 C 10.638434 8.983629 8.586468 2.458066 5.391642 26 C 11.814011 10.040126 9.743594 3.736207 4.832338 27 C 13.049080 11.342752 10.980045 4.875276 3.509521 28 C 13.227799 11.695885 11.193088 5.073892 2.595351 29 C 12.196364 10.810369 10.208177 4.226507 3.511739 30 C 10.869154 9.437172 8.868935 2.842954 4.834747 31 C 14.587527 13.102577 12.563667 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182883 33 H 2.148062 3.228303 2.130206 7.348927 14.530950 34 H 5.852307 4.215803 4.461132 4.132550 11.218856 35 H 7.544670 7.008480 6.639000 5.379402 10.710266 36 H 6.048344 4.892945 4.047940 2.562483 9.713018 37 H 10.054412 8.032050 8.076296 3.348298 7.734667 38 H 11.853183 9.949971 9.785353 4.090173 5.634101 39 H 13.958139 12.179157 11.879098 5.838684 3.489160 40 H 12.516029 11.288045 10.588501 4.859941 3.492936 41 H 10.093408 8.813127 8.148614 2.473007 5.652677 42 H 3.932064 3.306639 2.066921 4.959685 12.149479 43 H 4.155089 2.788911 2.084426 5.108994 12.443491 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686844 4.132748 2.686100 1.563382 0.000000 16 C 5.084466 5.053705 3.897169 2.591247 1.483585 17 C 5.847875 5.775374 4.999210 3.828872 2.455605 18 C 6.439353 5.931820 5.313707 4.368638 2.813880 19 C 5.895239 5.007891 4.508552 3.878460 2.422869 20 C 4.925100 3.926899 3.180543 2.682215 1.473386 21 C 5.491762 4.803320 2.599233 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681560 23 C 8.507471 8.410337 6.087211 4.796356 4.887143 24 C 8.804583 8.387376 6.040888 4.837709 4.725736 25 C 10.205471 9.659032 7.320145 6.190957 5.956606 26 C 11.289883 10.874739 8.486759 7.335908 7.195377 27 C 12.582511 12.067840 9.693348 8.585894 8.363940 28 C 12.895334 12.180136 9.884476 8.852860 8.488357 29 C 11.965416 11.114252 8.908433 7.936705 7.474158 30 C 10.600770 9.810968 7.582509 6.567892 6.143284 31 C 14.292709 13.517290 11.244677 10.247855 9.844519 32 H 1.080122 3.133693 4.462259 4.879610 5.460920 33 H 3.147863 1.079564 2.879458 4.061530 4.428815 34 H 5.126834 5.450685 4.160449 2.760790 2.222187 35 H 7.508958 6.985532 6.339665 5.355442 3.795521 36 H 5.968711 4.908458 2.759578 2.182833 2.211309 37 H 9.279255 9.333676 7.032229 5.738470 5.863272 38 H 11.217915 10.984758 8.575596 7.390820 7.389234 39 H 13.433976 13.003511 10.601032 9.479387 9.313314 40 H 12.393778 11.396978 9.300598 8.416590 7.856939 41 H 9.925072 9.005154 6.882756 5.942492 5.413623 42 H 4.143625 2.666275 1.086811 2.174709 2.892610 43 H 3.900788 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723988 4.034382 3.615489 2.644890 22 C 3.105672 4.125783 4.617413 4.556180 3.865315 23 C 4.750427 5.575517 6.279849 6.590000 6.129376 24 C 4.831578 5.532091 5.924184 6.115362 5.739784 25 C 6.072951 6.588128 6.783698 7.001630 6.786435 26 C 7.186165 7.701127 8.006961 8.321136 8.112632 27 C 8.377409 8.781071 8.950243 9.268078 9.160139 28 C 8.614330 8.901314 8.841632 9.081904 9.078223 29 C 7.718812 7.966677 7.758257 7.896341 7.921163 30 C 6.409103 6.761220 6.653697 6.767167 6.689019 31 C 9.972647 10.183958 10.038477 10.283439 10.352347 32 H 5.621796 6.317597 7.038454 6.644135 5.774742 33 H 5.519296 6.145077 6.051959 4.955752 3.927653 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375913 4.345911 3.672900 2.713331 37 H 5.576520 6.345866 7.138304 7.554686 7.138184 38 H 7.280712 7.885998 8.374938 8.740824 8.453103 39 H 9.261392 9.674582 9.915213 10.283345 10.167978 40 H 8.182074 8.328670 7.933791 7.997246 8.113883 41 H 5.817777 6.132900 5.871417 5.859818 5.799018 42 H 4.297556 5.239021 5.254836 4.244344 2.943752 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727408 6.625282 5.707724 4.232133 32 H 6.319298 7.334490 9.050983 9.470189 10.900884 33 H 5.016720 6.466793 8.799946 8.614405 9.790477 34 H 2.972922 3.099943 4.335914 4.720483 6.054403 35 H 4.843418 5.226951 6.636074 6.188727 6.854143 36 H 1.085254 2.125795 4.475724 3.903572 4.936993 37 H 4.931704 3.482444 1.080043 2.209837 2.943456 38 H 6.288755 4.841717 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735339 4.030221 2.674308 2.145395 42 H 2.759440 4.155589 6.491565 6.216413 7.363208 43 H 3.069494 4.100686 6.082481 6.126092 7.404679 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926453 13.246257 13.629275 12.750272 11.375233 33 H 11.061264 12.185208 12.180838 11.044581 9.796902 34 H 7.024000 8.288325 8.698374 7.945596 6.617037 35 H 8.030885 8.852088 8.650858 7.577713 6.605781 36 H 6.242925 7.309313 7.307124 6.232006 4.945360 37 H 2.926791 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725857 9.766370 8.692742 7.427740 43 H 8.476797 9.696862 9.971541 9.082835 7.770739 31 32 33 34 35 31 C 0.000000 32 H 15.040177 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088041 5.528097 6.065093 0.000000 35 H 9.758432 8.079729 7.050436 4.189701 0.000000 36 H 8.624435 6.893188 4.890312 3.982097 5.084005 37 H 6.627244 9.743404 9.777979 5.035215 7.434791 38 H 4.584661 11.783578 11.266698 6.958267 8.471191 39 H 2.673483 14.059863 13.158221 9.092089 9.804681 40 H 2.675253 13.221511 11.231833 8.530839 7.677527 41 H 4.599849 10.745041 8.923167 6.177837 5.855992 42 H 11.072856 5.192954 2.573867 4.775425 6.225505 43 H 11.332215 4.806732 3.537306 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284664 0.000000 39 H 8.301327 4.713444 2.456810 0.000000 40 H 6.560942 6.321012 4.954261 4.298536 0.000000 41 H 4.160468 4.771167 4.292826 4.954337 2.479759 42 H 2.499288 7.500280 8.826188 10.684073 8.967524 43 H 3.207757 6.965526 8.488048 10.552075 9.535271 41 42 43 41 H 0.000000 42 H 6.627408 0.000000 43 H 7.165610 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9885507945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9544672974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000009 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2645 2467. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001251 -0.000000227 0.000000129 2 9 -0.000000308 -0.000001884 -0.000000023 3 9 -0.000001202 0.000000707 -0.000000141 4 8 0.000001031 0.000000370 0.000000129 5 1 0.000001085 0.000000409 0.000000161 6 7 -0.000000108 0.000001236 0.000000003 7 7 0.000000772 0.000000813 0.000000031 8 7 0.000000183 0.000001240 0.000000076 9 7 0.000000103 0.000000041 -0.000000071 10 7 -0.000000772 -0.000000812 -0.000000011 11 6 0.000000723 0.000000899 0.000000005 12 6 -0.000000274 0.000001403 -0.000000201 13 6 0.000000135 0.000001321 0.000000023 14 6 0.000000099 0.000000438 0.000000026 15 6 -0.000000094 0.000000169 0.000000000 16 6 -0.000000109 -0.000000711 0.000000060 17 6 -0.000000391 -0.000001364 0.000000068 18 6 -0.000001193 -0.000000921 -0.000000166 19 6 -0.000001436 -0.000000601 -0.000000115 20 6 -0.000001001 0.000000117 -0.000000187 21 6 0.000000087 0.000000462 -0.000000095 22 6 0.000000256 0.000000145 0.000000059 23 6 0.000001075 -0.000000496 0.000000116 24 6 0.000000510 -0.000000272 0.000000095 25 6 0.000000189 -0.000000389 0.000000031 26 6 0.000000636 -0.000000627 0.000000159 27 6 0.000000384 -0.000000609 0.000000097 28 6 -0.000000301 -0.000000583 0.000000056 29 6 -0.000000753 -0.000000445 0.000000019 30 6 -0.000000503 -0.000000232 -0.000000029 31 6 -0.000000511 -0.000000792 -0.000000285 32 1 0.000000931 0.000000666 0.000000120 33 1 -0.000000746 0.000001680 -0.000000126 34 1 0.000000531 -0.000000797 0.000000066 35 1 -0.000001547 -0.000001499 -0.000000156 36 1 -0.000000403 0.000000726 -0.000000075 37 1 0.000001535 -0.000000715 0.000000228 38 1 0.000001192 -0.000000673 0.000000157 39 1 0.000000733 -0.000000863 0.000000085 40 1 -0.000001244 -0.000000347 -0.000000150 41 1 -0.000000779 -0.000000127 -0.000000095 42 1 -0.000000338 0.000001493 -0.000000092 43 1 0.000000573 0.000001651 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000058 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 20 44 DE= 2.36D-11 DEPred=-3.19D-12 R=-7.40D+00 Trust test=-7.40D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00206 0.00224 0.00401 0.00893 0.01105 Eigenvalues --- 0.01326 0.01554 0.01583 0.01617 0.01814 Eigenvalues --- 0.01860 0.01913 0.01997 0.02045 0.02096 Eigenvalues --- 0.02106 0.02152 0.02161 0.02195 0.02206 Eigenvalues --- 0.02213 0.02231 0.02252 0.02327 0.02374 Eigenvalues --- 0.02443 0.02512 0.02538 0.02578 0.02608 Eigenvalues --- 0.02851 0.03670 0.04456 0.05190 0.05372 Eigenvalues --- 0.05689 0.05823 0.06448 0.06502 0.07444 Eigenvalues --- 0.08030 0.08867 0.09252 0.10391 0.12036 Eigenvalues --- 0.12989 0.14911 0.15838 0.15879 0.15968 Eigenvalues --- 0.15991 0.15998 0.16002 0.16010 0.16120 Eigenvalues --- 0.16739 0.17284 0.18676 0.20316 0.21475 Eigenvalues --- 0.22015 0.22549 0.22746 0.22937 0.23802 Eigenvalues --- 0.23850 0.24034 0.24462 0.24615 0.24921 Eigenvalues --- 0.24976 0.25234 0.25978 0.26789 0.27605 Eigenvalues --- 0.29718 0.30275 0.30811 0.31518 0.33271 Eigenvalues --- 0.33409 0.33700 0.34342 0.34804 0.34983 Eigenvalues --- 0.35060 0.35256 0.35313 0.35334 0.35396 Eigenvalues --- 0.35425 0.35490 0.35628 0.35778 0.35955 Eigenvalues --- 0.36094 0.36465 0.36839 0.40262 0.41938 Eigenvalues --- 0.42539 0.44499 0.45284 0.45799 0.46440 Eigenvalues --- 0.46774 0.47360 0.48151 0.48974 0.49920 Eigenvalues --- 0.50441 0.51509 0.51861 0.53398 0.54204 Eigenvalues --- 0.54594 0.56596 0.57694 0.58560 0.60422 Eigenvalues --- 0.64400 0.67098 1.28402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.04043356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06071431D-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 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A26 2.03320 0.00000 0.00000 0.00000 0.00000 2.03320 A27 2.16502 0.00000 0.00000 0.00000 0.00000 2.16502 A28 1.94406 -0.00000 0.00000 -0.00000 -0.00000 1.94406 A29 2.07658 0.00000 0.00000 -0.00000 -0.00000 2.07658 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A32 2.08047 -0.00000 0.00000 -0.00000 -0.00000 2.08046 A33 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A34 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A35 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A36 2.07897 0.00000 0.00000 0.00000 0.00000 2.07897 A37 2.02138 -0.00000 0.00000 -0.00000 -0.00000 2.02137 A38 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A39 2.17457 0.00000 0.00000 0.00000 0.00000 2.17457 A40 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A41 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 A42 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A43 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A44 2.19205 0.00000 0.00000 -0.00000 -0.00000 2.19205 A45 2.03086 -0.00000 0.00000 0.00000 0.00000 2.03087 A46 2.13825 -0.00000 0.00000 0.00000 0.00000 2.13825 A47 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A48 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.99262 0.00000 0.00000 0.00000 0.00000 1.99262 A50 2.19643 0.00000 0.00000 -0.00000 -0.00000 2.19643 A51 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A52 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A53 2.10360 0.00000 0.00000 -0.00000 -0.00000 2.10360 A54 2.24668 -0.00000 0.00000 0.00000 0.00000 2.24668 A55 1.99604 -0.00000 0.00000 -0.00000 -0.00000 1.99604 A56 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A57 2.21024 0.00000 0.00000 0.00000 0.00000 2.21024 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A60 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A61 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A62 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A63 2.07418 0.00000 0.00000 -0.00000 -0.00000 2.07418 A64 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A65 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A66 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A67 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A68 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A69 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A70 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A71 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A72 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A73 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 0.00000 0.00000 -0.00000 -0.00000 2.09910 A76 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00923 0.00000 0.00000 0.00000 0.00000 0.00923 D2 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D3 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D4 3.12033 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-0.00000 -0.00000 -2.58645 D41 2.45279 0.00000 0.00000 0.00001 0.00001 2.45280 D42 -0.09449 0.00000 0.00000 0.00000 0.00000 -0.09448 D43 0.07568 -0.00000 0.00000 -0.00000 -0.00000 0.07568 D44 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 D45 -2.38681 -0.00000 0.00000 -0.00000 -0.00000 -2.38681 D46 0.20245 -0.00000 0.00000 -0.00000 -0.00000 0.20245 D47 -2.91672 -0.00000 0.00000 -0.00001 -0.00001 -2.91673 D48 0.24201 -0.00000 0.00000 -0.00001 -0.00001 0.24200 D49 -0.29673 0.00000 0.00000 -0.00001 -0.00001 -0.29674 D50 2.86200 -0.00000 0.00000 -0.00001 -0.00001 2.86199 D51 2.25251 0.00000 0.00000 -0.00001 -0.00001 2.25249 D52 -0.87195 0.00000 0.00000 -0.00001 -0.00001 -0.87196 D53 0.09776 0.00000 0.00000 0.00002 0.00002 0.09778 D54 3.10832 0.00000 0.00000 0.00001 0.00001 3.10834 D55 -2.47553 -0.00000 0.00000 0.00001 0.00001 -2.47552 D56 0.53503 -0.00000 0.00000 0.00001 0.00001 0.53504 D57 1.26484 -0.00000 0.00000 0.00002 0.00002 1.26486 D58 -2.00778 -0.00000 0.00000 0.00001 0.00001 -2.00777 D59 -0.21183 -0.00000 0.00000 0.00000 0.00000 -0.21183 D60 -2.55728 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 -0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 0.00000 0.00000 -0.27164 D72 2.65925 0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 -0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 -0.00000 0.00000 -0.00001 -0.00001 -0.25979 D75 -0.08780 -0.00000 0.00000 -0.00001 -0.00001 -0.08781 D76 3.03931 -0.00000 0.00000 -0.00001 -0.00001 3.03930 D77 1.24045 -0.00000 0.00000 -0.00001 -0.00001 1.24043 D78 -1.91562 -0.00000 0.00000 -0.00001 -0.00001 -1.91564 D79 -2.70083 -0.00000 0.00000 -0.00001 -0.00001 -2.70084 D80 0.42628 -0.00000 0.00000 -0.00001 -0.00001 0.42627 D81 0.00954 0.00000 0.00000 0.00000 0.00000 0.00954 D82 3.14011 0.00000 0.00000 0.00000 0.00000 3.14012 D83 -3.11980 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01078 0.00000 0.00000 -0.00000 -0.00000 0.01078 D85 -2.95310 -0.00000 0.00000 -0.00003 -0.00003 -2.95313 D86 0.18921 -0.00000 0.00000 -0.00003 -0.00003 0.18919 D87 0.19996 -0.00000 0.00000 -0.00003 -0.00003 0.19993 D88 -2.94091 -0.00000 0.00000 -0.00003 -0.00003 -2.94094 D89 -3.13176 -0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02304 -0.00000 0.00000 -0.00000 -0.00000 0.02304 D91 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.285836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669505 5.269952 7.278471 2 9 0 -1.115093 8.032182 3.889909 3 9 0 3.891396 9.710684 3.949312 4 8 0 3.114483 5.648257 4.846616 5 1 0 3.310405 5.419888 3.916285 6 7 0 5.280803 7.424225 0.936333 7 7 0 4.419087 6.009487 2.463457 8 7 0 4.982861 7.078439 3.075668 9 7 0 2.048222 7.513503 8.466225 10 7 0 -0.476289 9.384184 15.405936 11 6 0 4.621312 6.267841 1.183446 12 6 0 5.485264 7.908087 2.148373 13 6 0 4.947649 7.189142 4.523484 14 6 0 3.542144 6.942837 5.040573 15 6 0 2.431903 8.038003 4.930401 16 6 0 1.069205 7.566256 4.581784 17 6 0 0.118702 8.445165 4.213939 18 6 0 0.358887 9.865668 4.401092 19 6 0 1.646205 10.254505 4.347238 20 6 0 2.668993 9.406423 4.438384 21 6 0 3.080856 7.565715 6.292461 22 6 0 2.302037 6.892525 7.351512 23 6 0 1.021332 5.485255 8.851871 24 6 0 1.322192 6.728961 9.333532 25 6 0 0.937307 7.281654 10.646638 26 6 0 0.398986 6.469721 11.652100 27 6 0 0.031727 7.005738 12.875788 28 6 0 0.204959 8.373559 13.114564 29 6 0 0.748831 9.193452 12.120360 30 6 0 1.110799 8.647279 10.898953 31 6 0 -0.171854 8.933091 14.382072 32 1 0 4.280434 5.596775 0.408762 33 1 0 5.976156 8.836702 2.397690 34 1 0 0.844807 6.509512 4.642369 35 1 0 -0.460566 10.489137 4.752811 36 1 0 3.714572 8.343888 6.705532 37 1 0 0.453257 4.697155 9.323763 38 1 0 0.273871 5.404865 11.488621 39 1 0 -0.383069 6.370454 13.650096 40 1 0 0.883734 10.252673 12.308087 41 1 0 1.533057 9.275194 10.123569 42 1 0 5.318195 8.173787 4.796112 43 1 0 5.597736 6.424175 4.956810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183266 0.000000 3 F 5.978311 5.280704 0.000000 4 O 2.853944 4.948505 4.232264 0.000000 5 H 3.744239 5.139047 4.330077 0.977780 0.000000 6 N 7.609538 7.071118 4.029440 4.810126 4.096333 7 N 5.593878 6.062443 4.023069 2.740788 1.920289 8 N 5.649115 6.225565 2.980480 2.944913 2.500907 9 N 2.566653 5.587330 5.350458 4.209231 5.165103 10 N 9.358794 11.612702 12.265297 11.762230 12.730545 11 C 6.845310 6.583630 4.476155 4.009143 3.147366 12 C 6.916479 6.827376 3.005520 4.243577 3.747887 13 C 4.692490 6.153777 2.793478 2.416451 2.485863 14 C 3.363555 4.919406 2.995631 1.377116 1.907118 15 C 3.709014 3.696464 2.427039 2.486729 2.941891 16 C 3.592422 2.338148 3.600466 2.816385 3.173762 17 C 4.677427 1.340821 3.988081 4.147009 4.407706 18 C 5.578318 2.407405 3.564652 5.057505 5.358307 19 C 5.782598 3.573882 2.344135 4.860323 5.131160 20 C 5.116196 4.063086 1.351309 3.806433 4.071420 21 C 2.869608 4.857555 3.278448 2.401717 3.209903 22 C 1.743036 4.995827 4.695003 2.912521 3.871208 23 C 1.715247 5.972622 7.080015 4.522159 5.440969 24 C 2.544133 6.105062 6.669432 4.951025 5.917198 25 C 3.990941 7.101339 7.712394 6.406898 7.375325 26 C 4.709808 8.061347 9.057247 7.373150 8.331947 27 C 6.084836 9.116732 10.094343 8.707109 9.671471 28 C 6.770322 9.324877 9.968931 9.178866 10.147725 29 C 6.299633 8.518396 8.769793 8.430425 9.386601 30 C 4.982607 7.379677 7.560428 7.045543 8.000748 31 C 8.201850 10.572929 11.223063 10.607313 11.575899 32 H 7.356403 6.867410 5.441608 4.588751 3.643482 33 H 7.422329 7.291076 2.741824 4.934834 4.592056 34 H 3.027485 2.593440 4.473202 2.436166 2.791711 35 H 6.177059 2.685076 4.493459 6.018630 6.373169 36 H 3.736260 5.599157 3.081582 3.328979 4.061160 37 H 2.447565 6.565737 8.114247 5.294485 6.158446 38 H 4.437494 8.159193 9.405729 7.228039 8.158495 39 H 6.783935 9.927661 11.114559 9.500301 10.454301 40 H 7.123341 8.932614 8.899938 9.047123 9.983330 41 H 4.914790 6.885949 6.623660 6.595590 7.520154 42 H 5.282736 6.498342 2.261610 3.352193 3.519840 43 H 4.706733 6.984700 3.837681 2.603984 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626936 6.153007 0.000000 10 N 15.695698 14.242929 13.680434 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823768 15.426482 12 C 1.320973 2.200158 1.341865 7.203069 14.611022 13 C 3.610250 2.432010 1.452469 4.904803 12.355771 14 C 4.483242 2.877794 2.440268 3.780549 11.381947 15 C 4.944242 3.761594 3.296692 3.595047 10.954753 16 C 5.571987 4.258233 4.221736 4.006262 11.084028 17 C 6.199380 5.243094 5.179155 4.761615 11.247069 18 C 6.495418 5.925351 5.559364 4.991176 11.046988 19 C 5.731933 5.409037 4.778865 4.963946 11.294125 20 C 4.797397 4.301435 3.553940 4.493552 11.409667 21 C 5.792054 4.344419 3.768662 2.407137 9.950655 22 C 7.092973 5.399513 5.050171 1.301007 8.877004 23 C 9.195566 7.254749 7.183068 2.305865 7.771762 24 C 9.309508 7.570095 7.258340 1.376535 6.867229 25 C 10.638435 8.983632 8.586466 2.458066 5.391642 26 C 11.814011 10.040128 9.743594 3.736209 4.832337 27 C 13.049081 11.342754 10.980044 4.875277 3.509521 28 C 13.227802 11.695888 11.193084 5.073891 2.595351 29 C 12.196367 10.810373 10.208170 4.226505 3.511739 30 C 10.869157 9.437176 8.868929 2.842952 4.834747 31 C 14.587530 13.102579 12.563662 6.476204 1.159510 32 H 2.149103 2.100317 3.130674 8.577840 16.182896 33 H 2.148062 3.228302 2.130206 7.348921 14.530941 34 H 5.852304 4.215822 4.461134 4.132563 11.218886 35 H 7.544701 7.008525 6.639019 5.379392 10.710287 36 H 6.048348 4.892950 4.047941 2.562480 9.713010 37 H 10.054406 8.032049 8.076294 3.348298 7.734670 38 H 11.853183 9.949973 9.785357 4.090177 5.634100 39 H 13.958139 12.179158 11.879099 5.838687 3.489159 40 H 12.516034 11.288050 10.588492 4.859937 3.492937 41 H 10.093413 8.813133 8.148606 2.473001 5.652677 42 H 3.932064 3.306640 2.066921 4.959681 12.149464 43 H 4.155091 2.788904 2.084425 5.108980 12.443459 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615556 1.517726 0.000000 15 C 4.686860 4.132744 2.686098 1.563381 0.000000 16 C 5.084491 5.053704 3.897171 2.591248 1.483586 17 C 5.847917 5.775380 4.999214 3.828873 2.455606 18 C 6.439400 5.931830 5.313710 4.368639 2.813881 19 C 5.895281 5.007900 4.508553 3.878459 2.422867 20 C 4.925127 3.926900 3.180543 2.682216 1.473386 21 C 5.491768 4.803318 2.599231 1.472408 1.580950 22 C 6.619238 6.183604 3.883940 2.623135 2.681560 23 C 8.507470 8.410332 6.087210 4.796356 4.887142 24 C 8.804586 8.387373 6.040883 4.837709 4.725740 25 C 10.205475 9.659029 7.320138 6.190956 5.956614 26 C 11.289885 10.874739 8.486758 7.335909 7.195380 27 C 12.582514 12.067839 9.693344 8.585894 8.363946 28 C 12.895341 12.180133 9.884463 8.852858 8.488369 29 C 11.965425 11.114246 8.908415 7.936702 7.474176 30 C 10.600779 9.810963 7.582492 6.567889 6.143301 31 C 14.292716 13.517286 11.244662 10.247853 9.844533 32 H 1.080122 3.133693 4.462258 4.879614 5.460942 33 H 3.147863 1.079564 2.879459 4.061524 4.428801 34 H 5.126845 5.450676 4.160449 2.760790 2.222188 35 H 7.509008 6.985543 6.339665 5.355440 3.795521 36 H 5.968717 4.908459 2.759574 2.182834 2.211310 37 H 9.279251 9.333670 7.032228 5.738469 5.863270 38 H 11.217914 10.984760 8.575603 7.390824 7.389233 39 H 13.433977 13.003511 10.601031 9.479388 9.313317 40 H 12.393789 11.396971 9.300574 8.416585 7.856961 41 H 9.925084 9.005146 6.882732 5.942488 5.413645 42 H 4.143626 2.666276 1.086811 2.174709 2.892603 43 H 3.900785 3.178358 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723983 4.034375 3.615482 2.644890 22 C 3.105670 4.125774 4.617401 4.556170 3.865315 23 C 4.750421 5.575502 6.279832 6.589987 6.129373 24 C 4.831582 5.532087 5.924176 6.115356 5.739787 25 C 6.072961 6.588132 6.783697 7.001630 6.786443 26 C 7.186164 7.701115 8.006946 8.321127 8.112635 27 C 8.377413 8.781067 8.950235 9.268074 9.160145 28 C 8.614348 8.901331 8.841645 9.081914 9.078237 29 C 7.718842 7.966711 7.758288 7.896363 7.921183 30 C 6.409131 6.761251 6.653724 6.767186 6.689037 31 C 9.972668 10.183979 10.038494 10.283452 10.352362 32 H 5.621830 6.317652 7.038515 6.644186 5.774775 33 H 5.519282 6.145066 6.051951 4.955742 3.927638 34 H 1.082004 2.111287 3.399723 3.841134 3.429484 35 H 3.303435 2.191747 1.088082 2.158246 3.326451 36 H 3.480371 4.375908 4.345904 3.672894 2.713333 37 H 5.576513 6.345850 7.138286 7.554672 7.138181 38 H 7.280698 7.885968 8.374906 8.740804 8.453101 39 H 9.261389 9.674568 9.915196 10.283335 10.167981 40 H 8.182114 8.328720 7.933839 7.997280 8.113908 41 H 5.817818 6.132950 5.871463 5.859851 5.799043 42 H 4.297552 5.239017 5.254830 4.244336 2.943745 43 H 4.685359 5.886941 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213379 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133103 3.767883 2.484989 1.399533 31 C 8.825625 7.727407 6.625284 5.707724 4.232133 32 H 6.319306 7.334495 9.050982 9.470194 10.900892 33 H 5.016713 6.466787 8.799939 8.614399 9.790471 34 H 2.972925 3.099947 4.335916 4.720494 6.054420 35 H 4.843407 5.226934 6.636049 6.188713 6.854137 36 H 1.085254 2.125794 4.475723 3.903570 4.936989 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288761 4.841720 2.741826 2.737994 2.161346 39 H 8.219624 6.866915 5.077291 4.655015 3.405061 40 H 6.945131 6.153845 5.890045 4.632145 3.404443 41 H 4.471620 3.735336 4.030225 2.674308 2.145395 42 H 2.759438 4.155589 6.491566 6.216410 7.363202 43 H 3.069488 4.100681 6.082478 6.126081 7.404662 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926455 13.246261 13.629287 12.750288 11.375248 33 H 11.061262 12.185205 12.180830 11.044569 9.796890 34 H 7.024006 8.288337 8.698400 7.945633 6.617071 35 H 8.030861 8.852072 8.650868 7.577745 6.605807 36 H 6.242928 7.309313 7.307117 6.231993 4.945347 37 H 2.926788 4.257244 5.286565 5.303301 4.303146 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608544 9.725855 9.766358 8.692722 7.427722 43 H 8.476791 9.696849 9.971514 9.082798 7.770705 31 32 33 34 35 31 C 0.000000 32 H 15.040189 0.000000 33 H 13.469697 4.162744 0.000000 34 H 10.088070 5.528115 6.065075 0.000000 35 H 9.758448 8.079794 7.050428 4.189703 0.000000 36 H 8.624427 6.893196 4.890310 3.982100 5.083994 37 H 6.627248 9.743400 9.777973 5.035216 7.434765 38 H 4.584660 11.783576 11.266702 6.958259 8.471148 39 H 2.673483 14.059864 13.158221 9.092094 9.804654 40 H 2.675253 13.221532 11.231816 8.530885 7.677581 41 H 4.599849 10.745060 8.923150 6.177882 5.856043 42 H 11.072842 5.192955 2.573868 4.775421 6.225496 43 H 11.332184 4.806726 3.537313 4.764083 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584392 2.284653 0.000000 39 H 8.301330 4.713441 2.456809 0.000000 40 H 6.560924 6.321019 4.954261 4.298536 0.000000 41 H 4.160446 4.771173 4.292826 4.954337 2.479759 42 H 2.499285 7.500281 8.826200 10.684076 8.967496 43 H 3.207745 6.965525 8.488055 10.552068 9.535223 41 42 43 41 H 0.000000 42 H 6.627380 0.000000 43 H 7.165564 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237877 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9878499296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9537664585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000006 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2783 1331. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1913 71. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001186 -0.000000170 0.000000210 2 9 -0.000000287 -0.000001927 0.000000062 3 9 -0.000001186 0.000000691 -0.000000138 4 8 0.000000850 0.000000368 0.000000167 5 1 0.000001085 0.000000355 -0.000000019 6 7 0.000000045 0.000001166 -0.000000020 7 7 0.000000750 0.000000926 0.000000137 8 7 0.000000152 0.000001115 -0.000000209 9 7 0.000000026 0.000000017 0.000000030 10 7 -0.000000793 -0.000000796 -0.000000132 11 6 0.000000459 0.000000951 0.000000041 12 6 -0.000000159 0.000001455 0.000000083 13 6 0.000000211 0.000001241 0.000000002 14 6 0.000000496 0.000000745 0.000000026 15 6 -0.000000564 -0.000000110 -0.000000027 16 6 0.000000077 -0.000000733 -0.000000066 17 6 -0.000000528 -0.000001012 -0.000000103 18 6 -0.000001281 -0.000001418 -0.000000092 19 6 -0.000001337 -0.000000265 -0.000000199 20 6 -0.000000847 0.000000120 -0.000000164 21 6 -0.000000037 0.000000412 0.000000158 22 6 0.000000505 0.000000044 -0.000000028 23 6 0.000001173 -0.000000444 0.000000250 24 6 0.000000420 -0.000000294 0.000000028 25 6 0.000000272 -0.000000378 0.000000073 26 6 0.000000633 -0.000000567 0.000000076 27 6 0.000000442 -0.000000729 0.000000064 28 6 -0.000000300 -0.000000624 -0.000000068 29 6 -0.000000755 -0.000000403 -0.000000128 30 6 -0.000000439 -0.000000323 -0.000000063 31 6 -0.000000599 -0.000000712 0.000000097 32 1 0.000000906 0.000000664 0.000000050 33 1 -0.000000717 0.000001672 -0.000000198 34 1 0.000000503 -0.000000876 0.000000136 35 1 -0.000001533 -0.000001443 -0.000000116 36 1 -0.000000379 0.000000838 -0.000000081 37 1 0.000001515 -0.000000746 0.000000216 38 1 0.000001221 -0.000000706 0.000000171 39 1 0.000000749 -0.000000889 0.000000148 40 1 -0.000001318 -0.000000267 -0.000000158 41 1 -0.000000848 -0.000000101 -0.000000114 42 1 -0.000000342 0.000001499 -0.000000115 43 1 0.000000574 0.000001653 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000053 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 20 45 DE= -1.50D-11 DEPred=-2.29D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00222 0.00340 0.00881 0.01092 Eigenvalues --- 0.01331 0.01553 0.01593 0.01617 0.01814 Eigenvalues --- 0.01861 0.01915 0.02012 0.02044 0.02097 Eigenvalues --- 0.02106 0.02152 0.02161 0.02195 0.02205 Eigenvalues --- 0.02213 0.02229 0.02249 0.02321 0.02373 Eigenvalues --- 0.02455 0.02512 0.02541 0.02584 0.02618 Eigenvalues --- 0.02872 0.03663 0.04487 0.05195 0.05371 Eigenvalues --- 0.05685 0.05818 0.06442 0.06501 0.07446 Eigenvalues --- 0.08034 0.08836 0.09252 0.10399 0.12068 Eigenvalues --- 0.12981 0.14824 0.15834 0.15871 0.15965 Eigenvalues --- 0.15991 0.15998 0.16002 0.16010 0.16121 Eigenvalues --- 0.16699 0.17271 0.18702 0.20311 0.21463 Eigenvalues --- 0.22013 0.22545 0.22718 0.22929 0.23784 Eigenvalues --- 0.23848 0.24032 0.24464 0.24614 0.24916 Eigenvalues --- 0.24965 0.25184 0.25974 0.26790 0.27629 Eigenvalues --- 0.29711 0.30268 0.30811 0.31530 0.33256 Eigenvalues --- 0.33412 0.33678 0.34341 0.34783 0.34980 Eigenvalues --- 0.35058 0.35255 0.35307 0.35337 0.35396 Eigenvalues --- 0.35425 0.35491 0.35630 0.35779 0.35957 Eigenvalues --- 0.36089 0.36464 0.36818 0.40280 0.41955 Eigenvalues --- 0.42538 0.44518 0.45364 0.45797 0.46458 Eigenvalues --- 0.46849 0.47357 0.48164 0.49003 0.49939 Eigenvalues --- 0.50456 0.51477 0.51825 0.53336 0.54211 Eigenvalues --- 0.54533 0.56617 0.57660 0.58554 0.60434 Eigenvalues --- 0.64417 0.67104 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.24004878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04855023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 0.00000 0.00000 0.00000 0.00000 2.10732 A26 2.03320 -0.00000 0.00000 -0.00000 -0.00000 2.03320 A27 2.16502 -0.00000 0.00000 -0.00000 -0.00000 2.16502 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A32 2.08046 0.00000 0.00000 0.00000 0.00000 2.08047 A33 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A34 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A35 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 -0.00000 0.00000 -0.00000 -0.00000 2.07897 A37 2.02137 0.00000 0.00000 0.00000 0.00000 2.02138 A38 2.06849 0.00000 0.00000 -0.00000 -0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 -0.00000 2.17457 A40 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A41 2.06638 0.00000 0.00000 -0.00000 -0.00000 2.06638 A42 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A43 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A44 2.19205 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2.10078 A63 2.07418 0.00000 0.00000 0.00000 0.00000 2.07418 A64 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A65 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A66 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A69 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 0.00000 0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A74 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A75 2.09910 -0.00000 0.00000 0.00000 0.00000 2.09910 A76 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.00923 -0.00000 0.00000 -0.00000 -0.00000 0.00923 D2 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D3 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D4 3.12033 -0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 -1.91562 D79 -2.70084 0.00000 0.00000 0.00002 0.00002 -2.70083 D80 0.42627 0.00000 0.00000 0.00002 0.00002 0.42629 D81 0.00954 -0.00000 0.00000 -0.00000 -0.00000 0.00953 D82 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D83 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11980 D84 0.01078 -0.00000 0.00000 0.00000 0.00000 0.01078 D85 -2.95313 0.00000 0.00000 0.00002 0.00002 -2.95310 D86 0.18919 0.00000 0.00000 0.00002 0.00002 0.18921 D87 0.19993 0.00000 0.00000 0.00002 0.00002 0.19996 D88 -2.94094 0.00000 0.00000 0.00003 0.00003 -2.94091 D89 -3.13176 0.00000 0.00000 0.00000 0.00000 -3.13176 D90 0.02304 0.00000 0.00000 0.00000 0.00000 0.02304 D91 0.00912 -0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000035 0.000004 NO Predicted change in Energy=-2.254205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669538 5.269933 7.278489 2 9 0 -1.115078 8.032195 3.889923 3 9 0 3.891426 9.710675 3.949347 4 8 0 3.114480 5.648249 4.846613 5 1 0 3.310378 5.419892 3.916274 6 7 0 5.280778 7.424248 0.936324 7 7 0 4.419035 6.009512 2.463434 8 7 0 4.982846 7.078438 3.075655 9 7 0 2.048237 7.513493 8.466231 10 7 0 -0.476346 9.384208 15.405907 11 6 0 4.621255 6.267880 1.183424 12 6 0 5.485266 7.908085 2.148369 13 6 0 4.947654 7.189119 4.523474 14 6 0 3.542152 6.942824 5.040576 15 6 0 2.431917 8.037998 4.930417 16 6 0 1.069216 7.566259 4.581802 17 6 0 0.118720 8.445173 4.213950 18 6 0 0.358914 9.865674 4.401099 19 6 0 1.646234 10.254507 4.347248 20 6 0 2.669015 9.406418 4.438403 21 6 0 3.080877 7.565698 6.292470 22 6 0 2.302060 6.892510 7.351523 23 6 0 1.021360 5.485240 8.851887 24 6 0 1.322209 6.728951 9.333541 25 6 0 0.937312 7.281651 10.646640 26 6 0 0.399017 6.469716 11.652114 27 6 0 0.031743 7.005739 12.875795 28 6 0 0.204933 8.373569 13.114551 29 6 0 0.748779 9.193464 12.120334 30 6 0 1.110763 8.647285 10.898935 31 6 0 -0.171897 8.933108 14.382051 32 1 0 4.280350 5.596836 0.408733 33 1 0 5.976187 8.836683 2.397695 34 1 0 0.844811 6.509517 4.642396 35 1 0 -0.460538 10.489149 4.752811 36 1 0 3.714600 8.343867 6.705539 37 1 0 0.453287 4.697140 9.323782 38 1 0 0.273936 5.404853 11.488650 39 1 0 -0.383032 6.370453 13.650113 40 1 0 0.883648 10.252693 12.308045 41 1 0 1.533001 9.275201 10.123541 42 1 0 5.318217 8.173756 4.796111 43 1 0 5.597737 6.424138 4.956781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978308 5.280710 0.000000 4 O 2.853945 4.948496 4.232261 0.000000 5 H 3.744240 5.139016 4.330072 0.977780 0.000000 6 N 7.609546 7.071090 4.029436 4.810134 4.096343 7 N 5.593878 6.062386 4.023048 2.740788 1.920291 8 N 5.649116 6.225541 2.980471 2.944915 2.500913 9 N 2.566653 5.587326 5.350439 4.209233 5.165102 10 N 9.358793 11.612657 12.265268 11.762233 12.730544 11 C 6.845316 6.583574 4.476138 4.009148 3.147372 12 C 6.916485 6.827368 3.005524 4.243584 3.747897 13 C 4.692487 6.153770 2.793471 2.416450 2.485866 14 C 3.363556 4.919403 2.995625 1.377117 1.907118 15 C 3.709023 3.696462 2.427038 2.486728 2.941880 16 C 3.592440 2.338147 3.600470 2.816379 3.173740 17 C 4.677455 1.340821 3.988085 4.147002 4.407678 18 C 5.578346 2.407404 3.564653 5.057500 5.358281 19 C 5.782620 3.573885 2.344135 4.860322 5.131142 20 C 5.116205 4.063087 1.351309 3.806430 4.071407 21 C 2.869609 4.857560 3.278435 2.401717 3.209901 22 C 1.743036 4.995837 4.694991 2.912522 3.871207 23 C 1.715247 5.972641 7.080005 4.522161 5.440970 24 C 2.544132 6.105063 6.669415 4.951027 5.917198 25 C 3.990941 7.101328 7.712372 6.406901 7.375325 26 C 4.709808 8.061355 9.057227 7.373153 8.331949 27 C 6.084836 9.116727 10.094320 8.707112 9.671472 28 C 6.770321 9.324845 9.968904 9.178869 10.147724 29 C 6.299631 8.518344 8.769764 8.430427 9.386599 30 C 4.982606 7.379631 7.560401 7.045544 8.000745 31 C 8.201849 10.572889 11.223035 10.607316 11.575898 32 H 7.356409 6.867335 5.441588 4.588755 3.643487 33 H 7.422336 7.291088 2.741844 4.934843 4.592067 34 H 3.027497 2.593439 4.473208 2.436162 2.791695 35 H 6.177094 2.685074 4.493458 6.018627 6.373145 36 H 3.736258 5.599162 3.081562 3.328980 4.061160 37 H 2.447566 6.565758 8.114239 5.294487 6.158448 38 H 4.437495 8.159224 9.405712 7.228041 8.158497 39 H 6.783935 9.927668 11.114537 9.500304 10.454304 40 H 7.123339 8.932542 8.899907 9.047126 9.983326 41 H 4.914788 6.885883 6.623630 6.595591 7.520149 42 H 5.282732 6.498345 2.261605 3.352192 3.519843 43 H 4.706725 6.984691 3.837674 2.603979 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626931 6.153008 0.000000 10 N 15.695693 14.242926 13.680441 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203072 14.611026 13 C 3.610250 2.432011 1.452469 4.904811 12.355790 14 C 4.483244 2.877787 2.440267 3.780550 11.381949 15 C 4.944237 3.761569 3.296686 3.595038 10.954733 16 C 5.571977 4.258196 4.221723 4.006252 11.083996 17 C 6.199353 5.243040 5.179132 4.761613 11.247034 18 C 6.495382 5.925295 5.559338 4.991179 11.046958 19 C 5.731901 5.408990 4.778844 4.963949 11.294100 20 C 4.797381 4.301400 3.553926 4.493543 11.409642 21 C 5.792053 4.344410 3.768661 2.407137 9.950656 22 C 7.092975 5.399508 5.050171 1.301007 8.877004 23 C 9.195572 7.254749 7.183071 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983629 8.586469 2.458066 5.391641 26 C 11.814012 10.040128 9.743596 3.736207 4.832338 27 C 13.049080 11.342754 10.980047 4.875276 3.509521 28 C 13.227798 11.695884 11.193089 5.073892 2.595351 29 C 12.196361 10.810367 10.208177 4.226507 3.511738 30 C 10.869152 9.437170 8.868935 2.842954 4.834746 31 C 14.587526 13.102576 12.563668 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228303 2.130206 7.348928 14.530951 34 H 5.852308 4.215799 4.461130 4.132544 11.218845 35 H 7.544661 7.008469 6.638994 5.379402 10.710257 36 H 6.048343 4.892943 4.047939 2.562485 9.713020 37 H 10.054414 8.032051 8.076297 3.348298 7.734667 38 H 11.853186 9.949974 9.785356 4.090173 5.634101 39 H 13.958140 12.179159 11.879101 5.838685 3.489160 40 H 12.516026 11.288043 10.588500 4.859940 3.492936 41 H 10.093405 8.813124 8.148613 2.473006 5.652676 42 H 3.932063 3.306639 2.066921 4.959688 12.149483 43 H 4.155089 2.788912 2.084426 5.109000 12.443502 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615561 1.517726 0.000000 15 C 4.686840 4.132748 2.686100 1.563382 0.000000 16 C 5.084460 5.053705 3.897168 2.591246 1.483584 17 C 5.847864 5.775371 4.999208 3.828871 2.455605 18 C 6.439340 5.931815 5.313705 4.368637 2.813880 19 C 5.895230 5.007887 4.508552 3.878460 2.422870 20 C 4.925094 3.926898 3.180542 2.682215 1.473386 21 C 5.491762 4.803320 2.599234 1.472408 1.580951 22 C 6.619235 6.183608 3.883943 2.623135 2.681559 23 C 8.507473 8.410338 6.087212 4.796357 4.887143 24 C 8.804583 8.387377 6.040890 4.837710 4.725733 25 C 10.205470 9.659033 7.320148 6.190957 5.956602 26 C 11.289884 10.874741 8.486763 7.335909 7.195373 27 C 12.582511 12.067842 9.693352 8.585894 8.363936 28 C 12.895333 12.180137 9.884479 8.852860 8.488352 29 C 11.965413 11.114251 8.908436 7.936705 7.474153 30 C 10.600767 9.810968 7.582512 6.567892 6.143279 31 C 14.292707 13.517290 11.244681 10.247855 9.844514 32 H 1.080122 3.133693 4.462259 4.879610 5.460916 33 H 3.147863 1.079564 2.879458 4.061532 4.428817 34 H 5.126831 5.450687 4.160448 2.760789 2.222187 35 H 7.508945 6.985528 6.339664 5.355442 3.795521 36 H 5.968709 4.908458 2.759578 2.182833 2.211309 37 H 9.279256 9.333677 7.032230 5.738470 5.863272 38 H 11.217917 10.984761 8.575600 7.390822 7.389232 39 H 13.433977 13.003513 10.601036 9.479389 9.313310 40 H 12.393773 11.396977 9.300601 8.416589 7.856933 41 H 9.925068 9.005152 6.882757 5.942491 5.413618 42 H 4.143624 2.666275 1.086811 2.174709 2.892610 43 H 3.900789 3.178353 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723989 4.034385 3.615492 2.644890 22 C 3.105672 4.125785 4.617415 4.556183 3.865315 23 C 4.750428 5.575520 6.279853 6.590003 6.129376 24 C 4.831575 5.532089 5.924184 6.115362 5.739782 25 C 6.072946 6.588124 6.783694 7.001627 6.786431 26 C 7.186160 7.701122 8.006957 8.321133 8.112628 27 C 8.377402 8.781064 8.950237 9.268073 9.160134 28 C 8.614322 8.901306 8.841625 9.081898 9.078217 29 C 7.718805 7.966669 7.758251 7.896334 7.921156 30 C 6.409096 6.761214 6.653692 6.767163 6.689014 31 C 9.972639 10.183948 10.038468 10.283431 10.352340 32 H 5.621789 6.317584 7.038439 6.644123 5.774734 33 H 5.519298 6.145077 6.051959 4.955752 3.927654 34 H 1.082004 2.111288 3.399721 3.841138 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480372 4.375915 4.345914 3.672903 2.713331 37 H 5.576521 6.345870 7.138309 7.554689 7.138184 38 H 7.280707 7.885993 8.374934 8.740821 8.453100 39 H 9.261385 9.674574 9.915206 10.283340 10.167973 40 H 8.182066 8.328662 7.933784 7.997238 8.113876 41 H 5.817771 6.132895 5.871413 5.859814 5.799012 42 H 4.297555 5.239021 5.254836 4.244345 2.943752 43 H 4.685354 5.886935 6.292712 5.536934 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133104 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319297 7.334490 9.050985 9.470189 10.900883 33 H 5.016721 6.466794 8.799947 8.614406 9.790479 34 H 2.972921 3.099941 4.335912 4.720477 6.054395 35 H 4.843422 5.226956 6.636079 6.188729 6.854141 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931705 3.482444 1.080043 2.209837 2.943456 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890042 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759441 4.155590 6.491565 6.216415 7.363211 43 H 3.069496 4.100688 6.082483 6.126098 7.404686 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926453 13.246256 13.629273 12.750268 11.375230 33 H 11.061266 12.185210 12.180839 11.044582 9.796902 34 H 7.023992 8.288316 8.698365 7.945587 6.617028 35 H 8.030881 8.852082 8.650851 7.577707 6.605777 36 H 6.242927 7.309315 7.307126 6.232007 4.945361 37 H 2.926790 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725861 9.766373 8.692745 7.427742 43 H 8.476806 9.696872 9.971550 9.082843 7.770746 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088031 5.528093 6.065096 0.000000 35 H 9.758424 8.079713 7.050435 4.189701 0.000000 36 H 8.624436 6.893186 4.890312 3.982096 5.084010 37 H 6.627244 9.743406 9.777981 5.035214 7.434797 38 H 4.584661 11.783580 11.266702 6.958260 8.471189 39 H 2.673483 14.059864 13.158224 9.092080 9.804675 40 H 2.675253 13.221506 11.231832 8.530830 7.677520 41 H 4.599849 10.745036 8.923166 6.177829 5.855989 42 H 11.072859 5.192954 2.573867 4.775425 6.225506 43 H 11.332224 4.806733 3.537304 4.764077 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584385 2.284662 0.000000 39 H 8.301329 4.713444 2.456810 0.000000 40 H 6.560944 6.321013 4.954261 4.298536 0.000000 41 H 4.160468 4.771168 4.292826 4.954337 2.479759 42 H 2.499288 7.500281 8.826192 10.684077 8.967526 43 H 3.207759 6.965528 8.488056 10.552085 9.535279 41 42 43 41 H 0.000000 42 H 6.627409 0.000000 43 H 7.165615 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888017208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547182160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000018 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1208 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1858 690. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001237 -0.000000314 0.000000099 2 9 -0.000000286 -0.000001857 -0.000000002 3 9 -0.000001121 0.000000680 -0.000000228 4 8 0.000001050 0.000000405 0.000000065 5 1 0.000001078 0.000000415 0.000000266 6 7 -0.000000115 0.000001269 -0.000000164 7 7 0.000000750 0.000000923 0.000000027 8 7 0.000000274 0.000001215 0.000000197 9 7 0.000000060 0.000000099 0.000000038 10 7 -0.000000789 -0.000000821 -0.000000043 11 6 0.000000667 0.000000826 0.000000005 12 6 -0.000000319 0.000001333 -0.000000093 13 6 0.000000082 0.000001373 -0.000000037 14 6 0.000000164 0.000000368 -0.000000071 15 6 0.000000101 0.000000096 0.000000055 16 6 -0.000000210 -0.000000708 0.000000089 17 6 -0.000000432 -0.000001449 0.000000077 18 6 -0.000001039 -0.000000618 -0.000000145 19 6 -0.000001678 -0.000000808 -0.000000094 20 6 -0.000001068 0.000000245 -0.000000124 21 6 0.000000043 0.000000471 -0.000000244 22 6 0.000000195 0.000000121 0.000000110 23 6 0.000001070 -0.000000458 0.000000062 24 6 0.000000581 -0.000000261 0.000000098 25 6 0.000000182 -0.000000403 0.000000021 26 6 0.000000713 -0.000000635 0.000000128 27 6 0.000000370 -0.000000726 0.000000052 28 6 -0.000000304 -0.000000582 0.000000007 29 6 -0.000000738 -0.000000369 -0.000000043 30 6 -0.000000519 -0.000000268 -0.000000061 31 6 -0.000000552 -0.000000704 -0.000000108 32 1 0.000000923 0.000000679 0.000000119 33 1 -0.000000691 0.000001691 -0.000000103 34 1 0.000000541 -0.000000806 0.000000037 35 1 -0.000001516 -0.000001564 -0.000000152 36 1 -0.000000399 0.000000757 -0.000000062 37 1 0.000001563 -0.000000711 0.000000208 38 1 0.000001194 -0.000000648 0.000000182 39 1 0.000000726 -0.000000871 0.000000111 40 1 -0.000001255 -0.000000341 -0.000000144 41 1 -0.000000777 -0.000000131 -0.000000088 42 1 -0.000000325 0.000001468 -0.000000065 43 1 0.000000569 0.000001623 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000051 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 20 46 DE= -1.91D-11 DEPred=-2.25D-11 R= 8.47D-01 Trust test= 8.47D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00227 0.00377 0.00872 0.01081 Eigenvalues --- 0.01323 0.01551 0.01591 0.01613 0.01814 Eigenvalues --- 0.01860 0.01913 0.02004 0.02046 0.02097 Eigenvalues --- 0.02106 0.02151 0.02162 0.02195 0.02205 Eigenvalues --- 0.02212 0.02230 0.02251 0.02318 0.02373 Eigenvalues --- 0.02448 0.02512 0.02539 0.02577 0.02611 Eigenvalues --- 0.02860 0.03669 0.04469 0.05193 0.05365 Eigenvalues --- 0.05690 0.05816 0.06439 0.06500 0.07449 Eigenvalues --- 0.08024 0.08846 0.09246 0.10416 0.12038 Eigenvalues --- 0.12974 0.14816 0.15830 0.15867 0.15964 Eigenvalues --- 0.15991 0.15998 0.16002 0.16010 0.16119 Eigenvalues --- 0.16721 0.17260 0.18707 0.20301 0.21476 Eigenvalues --- 0.22013 0.22547 0.22717 0.22928 0.23794 Eigenvalues --- 0.23847 0.24030 0.24458 0.24619 0.24920 Eigenvalues --- 0.24967 0.25204 0.25974 0.26801 0.27599 Eigenvalues --- 0.29704 0.30213 0.30815 0.31522 0.33251 Eigenvalues --- 0.33446 0.33634 0.34342 0.34781 0.34980 Eigenvalues --- 0.35057 0.35253 0.35307 0.35335 0.35396 Eigenvalues --- 0.35425 0.35492 0.35630 0.35779 0.35955 Eigenvalues --- 0.36081 0.36480 0.36821 0.40262 0.41956 Eigenvalues --- 0.42538 0.44430 0.45431 0.45801 0.46467 Eigenvalues --- 0.46904 0.47355 0.48174 0.48984 0.49940 Eigenvalues --- 0.50428 0.51503 0.51878 0.53358 0.54203 Eigenvalues --- 0.54651 0.56613 0.57742 0.58612 0.60480 Eigenvalues --- 0.64420 0.67139 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.54052965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03198642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 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2.45279 0.00000 0.00000 0.00001 0.00001 2.45280 D42 -0.09449 0.00000 0.00000 0.00000 0.00000 -0.09448 D43 0.07568 -0.00000 0.00000 -0.00000 -0.00000 0.07567 D44 2.66494 -0.00000 0.00000 -0.00000 -0.00000 2.66493 D45 -2.38681 -0.00000 0.00000 -0.00000 -0.00000 -2.38681 D46 0.20245 -0.00000 0.00000 -0.00000 -0.00000 0.20245 D47 -2.91671 -0.00000 0.00000 -0.00001 -0.00001 -2.91673 D48 0.24202 -0.00000 0.00000 -0.00001 -0.00001 0.24200 D49 -0.29673 0.00000 0.00000 -0.00001 -0.00001 -0.29674 D50 2.86200 -0.00000 0.00000 -0.00001 -0.00001 2.86199 D51 2.25251 -0.00000 0.00000 -0.00002 -0.00002 2.25249 D52 -0.87195 -0.00000 0.00000 -0.00002 -0.00002 -0.87196 D53 0.09775 0.00000 0.00000 0.00002 0.00002 0.09777 D54 3.10832 0.00000 0.00000 0.00001 0.00001 3.10834 D55 -2.47554 0.00000 0.00000 0.00001 0.00001 -2.47552 D56 0.53503 -0.00000 0.00000 0.00001 0.00001 0.53504 D57 1.26484 0.00000 0.00000 0.00002 0.00002 1.26486 D58 -2.00778 0.00000 0.00000 0.00002 0.00002 -2.00777 D59 -0.21184 0.00000 0.00000 0.00001 0.00001 -0.21183 D60 -2.55728 0.00000 0.00000 0.00001 0.00001 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19986 0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 0.00000 0.00000 0.00001 0.00001 0.51322 D69 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 -0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 -0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 -0.00000 0.00000 -0.00000 -0.00000 -0.25978 D75 -0.08779 -0.00000 0.00000 0.00000 0.00000 -0.08779 D76 3.03932 -0.00000 0.00000 0.00000 0.00000 3.03932 D77 1.24045 -0.00000 0.00000 -0.00000 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D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.297650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669548 5.269933 7.278487 2 9 0 -1.115092 8.032187 3.889959 3 9 0 3.891403 9.710677 3.949316 4 8 0 3.114490 5.648250 4.846612 5 1 0 3.310395 5.419889 3.916276 6 7 0 5.280781 7.424240 0.936318 7 7 0 4.419055 6.009503 2.463437 8 7 0 4.982851 7.078441 3.075652 9 7 0 2.048239 7.513495 8.466228 10 7 0 -0.476351 9.384211 15.405900 11 6 0 4.621273 6.267865 1.183426 12 6 0 5.485261 7.908088 2.148361 13 6 0 4.947655 7.189132 4.523470 14 6 0 3.542155 6.942828 5.040572 15 6 0 2.431916 8.037997 4.930414 16 6 0 1.069212 7.566255 4.581809 17 6 0 0.118708 8.445167 4.213976 18 6 0 0.358899 9.865669 4.401130 19 6 0 1.646217 10.254503 4.347263 20 6 0 2.669004 9.406419 4.438398 21 6 0 3.080880 7.565702 6.292466 22 6 0 2.302064 6.892512 7.351520 23 6 0 1.021368 5.485239 8.851883 24 6 0 1.322213 6.728951 9.333537 25 6 0 0.937313 7.281652 10.646636 26 6 0 0.398983 6.469724 11.652097 27 6 0 0.031708 7.005747 12.875777 28 6 0 0.204931 8.373571 13.114545 29 6 0 0.748813 9.193458 12.120342 30 6 0 1.110797 8.647279 10.898943 31 6 0 -0.171900 8.933111 14.382045 32 1 0 4.280377 5.596811 0.408739 33 1 0 5.976169 8.836694 2.397681 34 1 0 0.844813 6.509511 4.642396 35 1 0 -0.460549 10.489139 4.752860 36 1 0 3.714601 8.343873 6.705534 37 1 0 0.453299 4.697136 9.323778 38 1 0 0.273873 5.404866 11.488623 39 1 0 -0.383096 6.370467 13.650084 40 1 0 0.883709 10.252682 12.308063 41 1 0 1.533062 9.275190 10.123560 42 1 0 5.318208 8.173774 4.796101 43 1 0 5.597744 6.424159 4.956783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183280 0.000000 3 F 5.978314 5.280705 0.000000 4 O 2.853943 4.948505 4.232263 0.000000 5 H 3.744239 5.139039 4.330072 0.977780 0.000000 6 N 7.609543 7.071123 4.029431 4.810131 4.096339 7 N 5.593876 6.062425 4.023051 2.740787 1.920290 8 N 5.649114 6.225563 2.980472 2.944914 2.500910 9 N 2.566653 5.587301 5.350454 4.209233 5.165102 10 N 9.358794 11.612616 12.265284 11.762232 12.730544 11 C 6.845313 6.583618 4.476138 4.009146 3.147369 12 C 6.916482 6.827387 3.005519 4.243582 3.747893 13 C 4.692486 6.153778 2.793477 2.416451 2.485865 14 C 3.363554 4.919406 2.995631 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486729 2.941886 16 C 3.592432 2.338148 3.600466 2.816384 3.173755 17 C 4.677440 1.340821 3.988081 4.147008 4.407697 18 C 5.578330 2.407405 3.564652 5.057505 5.358299 19 C 5.782608 3.573883 2.344135 4.860322 5.131152 20 C 5.116203 4.063087 1.351309 3.806432 4.071414 21 C 2.869608 4.857553 3.278448 2.401717 3.209902 22 C 1.743036 4.995820 4.695002 2.912522 3.871208 23 C 1.715247 5.972612 7.080014 4.522160 5.440968 24 C 2.544133 6.105032 6.669428 4.951027 5.917198 25 C 3.990941 7.101292 7.712387 6.406900 7.375325 26 C 4.709809 8.061296 9.057241 7.373155 8.331950 27 C 6.084837 9.116669 10.094335 8.707114 9.671473 28 C 6.770322 9.324805 9.968920 9.178868 10.147724 29 C 6.299633 8.518327 8.769781 8.430425 9.386598 30 C 4.982607 7.379619 7.560417 7.045542 8.000744 31 C 8.201850 10.572849 11.223051 10.607315 11.575898 32 H 7.356406 6.867389 5.441588 4.588753 3.643485 33 H 7.422333 7.291098 2.741836 4.934840 4.592063 34 H 3.027493 2.593440 4.473202 2.436166 2.791706 35 H 6.177072 2.685076 4.493459 6.018629 6.373161 36 H 3.736258 5.599155 3.081583 3.328980 4.061161 37 H 2.447565 6.565729 8.114247 5.294485 6.158445 38 H 4.437496 8.159150 9.405727 7.228046 8.158501 39 H 6.783936 9.927596 11.114552 9.500307 10.454305 40 H 7.123340 8.932540 8.899924 9.047122 9.983325 41 H 4.914789 6.885895 6.623648 6.595587 7.520148 42 H 5.282732 6.498345 2.261613 3.352193 3.519842 43 H 4.706725 6.984699 3.837681 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626933 6.153009 0.000000 10 N 15.695696 14.242928 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320973 2.200158 1.341864 7.203073 14.611027 13 C 3.610250 2.432011 1.452469 4.904810 12.355789 14 C 4.483244 2.877789 2.440268 3.780550 11.381950 15 C 4.944242 3.761580 3.296689 3.595036 10.954730 16 C 5.571991 4.258218 4.221734 4.006243 11.083983 17 C 6.199381 5.243074 5.179151 4.761590 11.247002 18 C 6.495415 5.925330 5.559358 4.991153 11.046918 19 C 5.731927 5.409016 4.778859 4.963931 11.294076 20 C 4.797392 4.301416 3.553934 4.493542 11.409639 21 C 5.792055 4.344414 3.768662 2.407137 9.950656 22 C 7.092975 5.399510 5.050171 1.301007 8.877004 23 C 9.195569 7.254748 7.183069 2.305865 7.771762 24 C 9.309510 7.570093 7.258343 1.376535 6.867229 25 C 10.638436 8.983631 8.586470 2.458066 5.391642 26 C 11.814015 10.040131 9.743602 3.736210 4.832338 27 C 13.049084 11.342757 10.980052 4.875278 3.509521 28 C 13.227800 11.695886 11.193090 5.073892 2.595351 29 C 12.196362 10.810368 10.208173 4.226504 3.511739 30 C 10.869153 9.437170 8.868931 2.842951 4.834747 31 C 14.587528 13.102578 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182883 33 H 2.148062 3.228302 2.130206 7.348928 14.530952 34 H 5.852312 4.215812 4.461135 4.132542 11.218841 35 H 7.544698 7.008504 6.639013 5.379366 10.710200 36 H 6.048347 4.892946 4.047940 2.562485 9.713020 37 H 10.054410 8.032048 8.076294 3.348298 7.734670 38 H 11.853191 9.949980 9.785367 4.090179 5.634100 39 H 13.958144 12.179163 11.879109 5.838688 3.489160 40 H 12.516026 11.288042 10.588493 4.859936 3.492937 41 H 10.093404 8.813123 8.148604 2.472999 5.652677 42 H 3.932064 3.306639 2.066921 4.959687 12.149483 43 H 4.155089 2.788910 2.084426 5.108996 12.443496 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686851 4.132749 2.686098 1.563381 0.000000 16 C 5.084482 5.053712 3.897171 2.591248 1.483586 17 C 5.847903 5.775388 4.999214 3.828873 2.455606 18 C 6.439382 5.931836 5.313709 4.368638 2.813880 19 C 5.895261 5.007903 4.508552 3.878459 2.422867 20 C 4.925111 3.926903 3.180543 2.682216 1.473387 21 C 5.491765 4.803320 2.599232 1.472408 1.580950 22 C 6.619237 6.183607 3.883941 2.623135 2.681557 23 C 8.507470 8.410336 6.087212 4.796356 4.887140 24 C 8.804584 8.387377 6.040890 4.837710 4.725731 25 C 10.205472 9.659034 7.320148 6.190957 5.956600 26 C 11.289887 10.874746 8.486771 7.335913 7.195367 27 C 12.582513 12.067846 9.693359 8.585897 8.363930 28 C 12.895336 12.180138 9.884478 8.852860 8.488349 29 C 11.965416 11.114249 8.908427 7.936702 7.474155 30 C 10.600770 9.810964 7.582502 6.567889 6.143282 31 C 14.292710 13.517291 11.244679 10.247855 9.844511 32 H 1.080122 3.133693 4.462259 4.879612 5.460929 33 H 3.147863 1.079565 2.879458 4.061530 4.428813 34 H 5.126843 5.450687 4.160450 2.760790 2.222188 35 H 7.508990 6.985549 6.339664 5.355439 3.795520 36 H 5.968714 4.908460 2.759575 2.182834 2.211310 37 H 9.279252 9.333674 7.032228 5.738468 5.863269 38 H 11.217920 10.984771 8.575617 7.390829 7.389224 39 H 13.433979 13.003520 10.601048 9.479393 9.313302 40 H 12.393776 11.396971 9.300585 8.416584 7.856938 41 H 9.925071 9.005145 6.882738 5.942485 5.413625 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900788 3.178354 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034374 3.615483 2.644891 22 C 3.105664 4.125768 4.617397 4.556169 3.865314 23 C 4.750415 5.575495 6.279827 6.589986 6.129372 24 C 4.831563 5.532063 5.924155 6.115343 5.739779 25 C 6.072933 6.588095 6.783660 7.001606 6.786428 26 C 7.186136 7.701076 8.006907 8.321102 8.112621 27 C 8.377379 8.781018 8.950186 9.268041 9.160126 28 C 8.614309 8.901275 8.841587 9.081874 9.078214 29 C 7.718803 7.966655 7.758229 7.896322 7.921158 30 C 6.409097 6.761203 6.653675 6.767152 6.689017 31 C 9.972626 10.183916 10.038429 10.283407 10.352336 32 H 5.621815 6.317631 7.038489 6.644160 5.774754 33 H 5.519299 6.145085 6.051969 4.955758 3.927653 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345903 3.672895 2.713334 37 H 5.576509 6.345846 7.138284 7.554672 7.138181 38 H 7.280676 7.885936 8.374876 8.740785 8.453091 39 H 9.261356 9.674519 9.915147 10.283303 10.167963 40 H 8.182071 8.328659 7.933775 7.997234 8.113881 41 H 5.817784 6.132904 5.871415 5.859817 5.799021 42 H 4.297554 5.239020 5.254832 4.244339 2.943748 43 H 4.685358 5.886940 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721804 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271898 2.796292 29 C 6.484771 5.518026 4.950555 3.764155 2.421228 30 C 5.125491 4.133102 3.767883 2.484989 1.399533 31 C 8.825625 7.727407 6.625284 5.707725 4.232133 32 H 6.319302 7.334492 9.050982 9.470190 10.900885 33 H 5.016719 6.466792 8.799945 8.614406 9.790479 34 H 2.972922 3.099939 4.335907 4.720473 6.054391 35 H 4.843406 5.226929 6.636044 6.188688 6.854093 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841722 2.741825 2.737994 2.161347 39 H 8.219627 6.866916 5.077291 4.655015 3.405061 40 H 6.945129 6.153844 5.890046 4.632145 3.404443 41 H 4.471617 3.735334 4.030225 2.674308 2.145395 42 H 2.759438 4.155589 6.491566 6.216415 7.363212 43 H 3.069491 4.100685 6.082482 6.126095 7.404683 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926453 13.246257 13.629276 12.750273 11.375235 33 H 11.061273 12.185215 12.180839 11.044576 9.796896 34 H 7.023977 8.288302 8.698361 7.945594 6.617037 35 H 8.030813 8.852012 8.650796 7.577673 6.605749 36 H 6.242935 7.309321 7.307126 6.232001 4.945354 37 H 2.926787 4.257243 5.286566 5.303302 4.303147 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608556 9.725870 9.766373 8.692735 7.427732 43 H 8.476816 9.696879 9.971546 9.082826 7.770728 31 32 33 34 35 31 C 0.000000 32 H 15.040177 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088027 5.528108 6.065092 0.000000 35 H 9.758368 8.079767 7.050446 4.189702 0.000000 36 H 8.624436 6.893191 4.890313 3.982098 5.083992 37 H 6.627248 9.743401 9.777978 5.035208 7.434763 38 H 4.584660 11.783580 11.266714 6.958235 8.471110 39 H 2.673483 14.059863 13.158233 9.092059 9.804594 40 H 2.675253 13.221512 11.231822 8.530843 7.677502 41 H 4.599849 10.745043 8.923154 6.177849 5.855986 42 H 11.072859 5.192954 2.573867 4.775423 6.225498 43 H 11.332219 4.806731 3.537306 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584399 2.284651 0.000000 39 H 8.301339 4.713440 2.456809 0.000000 40 H 6.560932 6.321020 4.954261 4.298536 0.000000 41 H 4.160452 4.771175 4.292827 4.954337 2.479759 42 H 2.499285 7.500281 8.826212 10.684091 8.967509 43 H 3.207750 6.965527 8.488079 10.552100 9.535252 41 42 43 41 H 0.000000 42 H 6.627387 0.000000 43 H 7.165584 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890067818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549232798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000020 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3197 3079. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2372. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001234 -0.000000125 0.000000166 2 9 -0.000000333 -0.000001905 0.000000012 3 9 -0.000001243 0.000000699 -0.000000074 4 8 0.000000880 0.000000333 0.000000177 5 1 0.000001089 0.000000381 0.000000011 6 7 0.000000011 0.000001182 0.000000201 7 7 0.000000624 0.000000754 0.000000075 8 7 0.000000309 0.000001234 -0.000000134 9 7 0.000000085 -0.000000038 -0.000000029 10 7 -0.000000756 -0.000000834 -0.000000156 11 6 0.000000560 0.000001031 0.000000004 12 6 -0.000000194 0.000001474 -0.000000232 13 6 0.000000166 0.000001261 0.000000022 14 6 0.000000364 0.000000745 0.000000062 15 6 -0.000000586 0.000000030 -0.000000172 16 6 0.000000058 -0.000000701 0.000000018 17 6 -0.000000391 -0.000001248 -0.000000018 18 6 -0.000001485 -0.000001411 -0.000000165 19 6 -0.000001090 -0.000000143 -0.000000190 20 6 -0.000000801 -0.000000088 -0.000000115 21 6 -0.000000015 0.000000394 0.000000210 22 6 0.000000428 0.000000070 -0.000000039 23 6 0.000001102 -0.000000426 0.000000220 24 6 0.000000442 -0.000000252 0.000000092 25 6 0.000000232 -0.000000385 0.000000044 26 6 0.000000705 -0.000000572 0.000000021 27 6 0.000000449 -0.000000959 0.000000059 28 6 -0.000000252 -0.000000705 -0.000000176 29 6 -0.000000699 -0.000000261 -0.000000349 30 6 -0.000000506 -0.000000357 -0.000000111 31 6 -0.000000715 -0.000000531 0.000000433 32 1 0.000000894 0.000000669 0.000000096 33 1 -0.000000720 0.000001608 -0.000000167 34 1 0.000000520 -0.000000766 0.000000123 35 1 -0.000001578 -0.000001409 -0.000000160 36 1 -0.000000378 0.000000781 -0.000000094 37 1 0.000001523 -0.000000741 0.000000234 38 1 0.000001287 -0.000000704 0.000000207 39 1 0.000000798 -0.000000897 0.000000212 40 1 -0.000001359 -0.000000230 -0.000000136 41 1 -0.000000899 -0.000000098 -0.000000103 42 1 -0.000000340 0.000001505 -0.000000106 43 1 0.000000583 0.000001634 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000692 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 0.000000109 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 20 47 DE= 7.28D-12 DEPred=-1.30D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00120 0.00229 0.00326 0.00896 0.01046 Eigenvalues --- 0.01334 0.01549 0.01584 0.01621 0.01813 Eigenvalues --- 0.01860 0.01914 0.02015 0.02049 0.02095 Eigenvalues --- 0.02105 0.02151 0.02162 0.02195 0.02205 Eigenvalues --- 0.02212 0.02230 0.02248 0.02322 0.02382 Eigenvalues --- 0.02454 0.02517 0.02542 0.02595 0.02609 Eigenvalues --- 0.02891 0.03687 0.04499 0.05189 0.05373 Eigenvalues --- 0.05695 0.05816 0.06449 0.06513 0.07430 Eigenvalues --- 0.08034 0.08831 0.09250 0.10379 0.12048 Eigenvalues --- 0.13008 0.14851 0.15835 0.15871 0.15964 Eigenvalues --- 0.15995 0.16000 0.16002 0.16010 0.16118 Eigenvalues --- 0.16714 0.17270 0.18728 0.20353 0.21524 Eigenvalues --- 0.22014 0.22558 0.22734 0.22929 0.23794 Eigenvalues --- 0.23846 0.24026 0.24462 0.24617 0.24916 Eigenvalues --- 0.24980 0.25244 0.25977 0.26947 0.27635 Eigenvalues --- 0.29691 0.30221 0.30852 0.31602 0.33271 Eigenvalues --- 0.33495 0.33642 0.34340 0.34803 0.34982 Eigenvalues --- 0.35057 0.35254 0.35308 0.35341 0.35399 Eigenvalues --- 0.35425 0.35501 0.35629 0.35782 0.35957 Eigenvalues --- 0.36080 0.36479 0.36844 0.40193 0.42013 Eigenvalues --- 0.42536 0.44668 0.45592 0.45794 0.46466 Eigenvalues --- 0.47019 0.47423 0.48194 0.49055 0.49993 Eigenvalues --- 0.50427 0.51458 0.51860 0.53583 0.54230 Eigenvalues --- 0.54545 0.56625 0.57699 0.58656 0.60486 Eigenvalues --- 0.64498 0.67154 1.28408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.09177632D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24377 0.75623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86809 0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 -0.00000 0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 -0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 -0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 -0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 -0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.115200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669536 5.269935 7.278486 2 9 0 -1.115081 8.032197 3.889929 3 9 0 3.891421 9.710675 3.949336 4 8 0 3.114481 5.648250 4.846613 5 1 0 3.310384 5.419890 3.916276 6 7 0 5.280780 7.424244 0.936324 7 7 0 4.419044 6.009507 2.463437 8 7 0 4.982849 7.078437 3.075656 9 7 0 2.048235 7.513494 8.466230 10 7 0 -0.476344 9.384206 15.405908 11 6 0 4.621262 6.267873 1.183427 12 6 0 5.485265 7.908085 2.148368 13 6 0 4.947654 7.189122 4.523474 14 6 0 3.542152 6.942826 5.040575 15 6 0 2.431916 8.037999 4.930415 16 6 0 1.069215 7.566260 4.581801 17 6 0 0.118717 8.445174 4.213955 18 6 0 0.358911 9.865675 4.401106 19 6 0 1.646230 10.254507 4.347251 20 6 0 2.669013 9.406419 4.438401 21 6 0 3.080876 7.565700 6.292468 22 6 0 2.302058 6.892512 7.351521 23 6 0 1.021358 5.485242 8.851884 24 6 0 1.322208 6.728952 9.333539 25 6 0 0.937312 7.281651 10.646639 26 6 0 0.399014 6.469716 11.652111 27 6 0 0.031741 7.005739 12.875793 28 6 0 0.204934 8.373568 13.114551 29 6 0 0.748784 9.193463 12.120335 30 6 0 1.110767 8.647284 10.898936 31 6 0 -0.171895 8.933107 14.382051 32 1 0 4.280361 5.596825 0.408737 33 1 0 5.976181 8.836685 2.397693 34 1 0 0.844810 6.509518 4.642392 35 1 0 -0.460540 10.489149 4.752823 36 1 0 3.714598 8.343869 6.705537 37 1 0 0.453285 4.697141 9.323779 38 1 0 0.273930 5.404855 11.488646 39 1 0 -0.383037 6.370453 13.650110 40 1 0 0.883657 10.252691 12.308048 41 1 0 1.533008 9.275200 10.123543 42 1 0 5.318214 8.173761 4.796109 43 1 0 5.597737 6.424143 4.956785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978310 5.280708 0.000000 4 O 2.853944 4.948499 4.232262 0.000000 5 H 3.744240 5.139025 4.330073 0.977780 0.000000 6 N 7.609544 7.071098 4.029433 4.810132 4.096341 7 N 5.593877 6.062400 4.023049 2.740788 1.920290 8 N 5.649116 6.225548 2.980471 2.944915 2.500912 9 N 2.566653 5.587321 5.350445 4.209233 5.165102 10 N 9.358793 11.612652 12.265276 11.762232 12.730544 11 C 6.845314 6.583588 4.476138 4.009146 3.147370 12 C 6.916483 6.827372 3.005520 4.243583 3.747895 13 C 4.692487 6.153773 2.793473 2.416450 2.485866 14 C 3.363555 4.919404 2.995627 1.377117 1.907118 15 C 3.709021 3.696463 2.427038 2.486728 2.941883 16 C 3.592437 2.338147 3.600468 2.816381 3.173747 17 C 4.677450 1.340821 3.988083 4.147004 4.407686 18 C 5.578341 2.407404 3.564653 5.057502 5.358289 19 C 5.782615 3.573884 2.344135 4.860322 5.131147 20 C 5.116204 4.063087 1.351309 3.806431 4.071410 21 C 2.869608 4.857558 3.278440 2.401717 3.209902 22 C 1.743036 4.995832 4.694995 2.912522 3.871207 23 C 1.715247 5.972634 7.080009 4.522160 5.440969 24 C 2.544132 6.105057 6.669420 4.951027 5.917198 25 C 3.990941 7.101322 7.712378 6.406900 7.375325 26 C 4.709809 8.061346 9.057233 7.373152 8.331948 27 C 6.084836 9.116719 10.094327 8.707112 9.671472 28 C 6.770321 9.324839 9.968912 9.178868 10.147724 29 C 6.299632 8.518340 8.769772 8.430427 9.386599 30 C 4.982606 7.379628 7.560408 7.045544 8.000745 31 C 8.201849 10.572883 11.223043 10.607315 11.575898 32 H 7.356407 6.867353 5.441587 4.588754 3.643486 33 H 7.422334 7.291088 2.741839 4.934841 4.592065 34 H 3.027496 2.593439 4.473205 2.436164 2.791699 35 H 6.177086 2.685075 4.493459 6.018627 6.373152 36 H 3.736258 5.599160 3.081569 3.328980 4.061161 37 H 2.447566 6.565752 8.114242 5.294486 6.158447 38 H 4.437495 8.159214 9.405717 7.228041 8.158497 39 H 6.783936 9.927659 11.114544 9.500304 10.454303 40 H 7.123339 8.932540 8.899916 9.047125 9.983327 41 H 4.914788 6.885883 6.623638 6.595591 7.520150 42 H 5.282732 6.498345 2.261608 3.352193 3.519843 43 H 4.706725 6.984694 3.837676 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153008 0.000000 10 N 15.695694 14.242927 13.680441 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426474 12 C 1.320973 2.200158 1.341864 7.203072 14.611026 13 C 3.610250 2.432011 1.452469 4.904810 12.355789 14 C 4.483243 2.877788 2.440267 3.780550 11.381950 15 C 4.944237 3.761573 3.296687 3.595038 10.954735 16 C 5.571980 4.258204 4.221727 4.006251 11.083996 17 C 6.199360 5.243053 5.179139 4.761608 11.247030 18 C 6.495391 5.925308 5.559345 4.991173 11.046951 19 C 5.731908 5.409000 4.778849 4.963944 11.294097 20 C 4.797383 4.301407 3.553929 4.493544 11.409644 21 C 5.792053 4.344411 3.768661 2.407137 9.950656 22 C 7.092974 5.399508 5.050171 1.301007 8.877004 23 C 9.195570 7.254749 7.183070 2.305865 7.771760 24 C 9.309509 7.570092 7.258342 1.376535 6.867228 25 C 10.638434 8.983630 8.586469 2.458066 5.391642 26 C 11.814011 10.040128 9.743596 3.736207 4.832338 27 C 13.049080 11.342753 10.980047 4.875276 3.509521 28 C 13.227798 11.695885 11.193089 5.073892 2.595351 29 C 12.196362 10.810368 10.208176 4.226507 3.511739 30 C 10.869152 9.437171 8.868935 2.842954 4.834747 31 C 14.587526 13.102577 12.563668 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182881 33 H 2.148062 3.228302 2.130206 7.348927 14.530951 34 H 5.852307 4.215804 4.461132 4.132546 11.218848 35 H 7.544671 7.008482 6.639000 5.379392 10.710246 36 H 6.048344 4.892944 4.047940 2.562484 9.713020 37 H 10.054412 8.032050 8.076296 3.348298 7.734667 38 H 11.853185 9.949973 9.785356 4.090174 5.634101 39 H 13.958139 12.179159 11.879101 5.838685 3.489160 40 H 12.516027 11.288044 10.588500 4.859940 3.492936 41 H 10.093406 8.813126 8.148612 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149482 43 H 4.155090 2.788911 2.084426 5.108997 12.443497 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686843 4.132747 2.686099 1.563381 0.000000 16 C 5.084467 5.053705 3.897169 2.591247 1.483585 17 C 5.847877 5.775374 4.999211 3.828872 2.455605 18 C 6.439354 5.931820 5.313707 4.368638 2.813880 19 C 5.895240 5.007890 4.508552 3.878459 2.422868 20 C 4.925099 3.926898 3.180542 2.682215 1.473386 21 C 5.491762 4.803319 2.599233 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681559 23 C 8.507471 8.410336 6.087211 4.796356 4.887143 24 C 8.804583 8.387376 6.040889 4.837710 4.725734 25 C 10.205470 9.659032 7.320147 6.190957 5.956603 26 C 11.289884 10.874740 8.486762 7.335909 7.195374 27 C 12.582511 12.067841 9.693351 8.585895 8.363937 28 C 12.895333 12.180136 9.884478 8.852860 8.488353 29 C 11.965414 11.114251 8.908434 7.936705 7.474155 30 C 10.600768 9.810967 7.582509 6.567892 6.143281 31 C 14.292709 13.517290 11.244679 10.247856 9.844515 32 H 1.080122 3.133693 4.462259 4.879610 5.460920 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126834 5.450685 4.160449 2.760789 2.222187 35 H 7.508960 6.985533 6.339664 5.355441 3.795521 36 H 5.968710 4.908458 2.759577 2.182833 2.211309 37 H 9.279254 9.333675 7.032229 5.738469 5.863272 38 H 11.217916 10.984760 8.575600 7.390822 7.389232 39 H 13.433976 13.003512 10.601036 9.479389 9.313310 40 H 12.393776 11.396976 9.300598 8.416589 7.856936 41 H 9.925070 9.005152 6.882754 5.942491 5.413620 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900789 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034381 3.615489 2.644890 22 C 3.105670 4.125780 4.617410 4.556178 3.865314 23 C 4.750425 5.575513 6.279846 6.589998 6.129375 24 C 4.831574 5.532084 5.924177 6.115357 5.739782 25 C 6.072945 6.588118 6.783687 7.001623 6.786432 26 C 7.186158 7.701115 8.006949 8.321128 8.112629 27 C 8.377400 8.781057 8.950229 9.268068 9.160134 28 C 8.614322 8.901301 8.841618 9.081894 9.078218 29 C 7.718806 7.966666 7.758246 7.896332 7.921159 30 C 6.409097 6.761211 6.653688 6.767160 6.689016 31 C 9.972639 10.183944 10.038461 10.283428 10.352342 32 H 5.621797 6.317600 7.038456 6.644136 5.774741 33 H 5.519296 6.145077 6.051959 4.955751 3.927651 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375912 4.345910 3.672900 2.713332 37 H 5.576519 6.345864 7.138302 7.554684 7.138184 38 H 7.280704 7.885985 8.374925 8.740815 8.453100 39 H 9.261383 9.674566 9.915197 10.283335 10.167974 40 H 8.182068 8.328661 7.933781 7.997238 8.113879 41 H 5.817773 6.132894 5.871410 5.859813 5.799015 42 H 4.297555 5.239021 5.254835 4.244342 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319298 7.334490 9.050983 9.470189 10.900883 33 H 5.016719 6.466792 8.799945 8.614405 9.790477 34 H 2.972922 3.099941 4.335913 4.720479 6.054398 35 H 4.843417 5.226947 6.636069 6.188718 6.854130 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153847 5.890043 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759440 4.155589 6.491565 6.216414 7.363210 43 H 3.069494 4.100687 6.082482 6.126095 7.404683 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246256 13.629274 12.750270 11.375232 33 H 11.061265 12.185209 12.180838 11.044580 9.796900 34 H 7.023994 8.288318 8.698368 7.945591 6.617032 35 H 8.030869 8.852069 8.650839 7.577698 6.605768 36 H 6.242927 7.309315 7.307125 6.232006 4.945360 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608545 9.725860 9.766372 8.692742 7.427740 43 H 8.476803 9.696869 9.971546 9.082838 7.770741 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088034 5.528097 6.065092 0.000000 35 H 9.758412 8.079732 7.050436 4.189702 0.000000 36 H 8.624436 6.893187 4.890312 3.982097 5.084004 37 H 6.627245 9.743404 9.777979 5.035214 7.434788 38 H 4.584661 11.783579 11.266701 6.958260 8.471175 39 H 2.673483 14.059863 13.158223 9.092081 9.804661 40 H 2.675253 13.221509 11.231831 8.530835 7.677513 41 H 4.599849 10.745039 8.923164 6.177834 5.855983 42 H 11.072858 5.192954 2.573867 4.775424 6.225503 43 H 11.332220 4.806732 3.537306 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284661 0.000000 39 H 8.301330 4.713443 2.456810 0.000000 40 H 6.560942 6.321014 4.954261 4.298536 0.000000 41 H 4.160466 4.771168 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826193 10.684077 8.967523 43 H 3.207756 6.965526 8.488055 10.552083 9.535272 41 42 43 41 H 0.000000 42 H 6.627406 0.000000 43 H 7.165608 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888160801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547325762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001219 -0.000000281 0.000000147 2 9 -0.000000252 -0.000001880 0.000000043 3 9 -0.000001083 0.000000741 -0.000000212 4 8 0.000001008 0.000000407 0.000000150 5 1 0.000001074 0.000000411 0.000000133 6 7 -0.000000095 0.000001226 -0.000000112 7 7 0.000000755 0.000000938 0.000000031 8 7 0.000000201 0.000001156 0.000000020 9 7 0.000000084 0.000000042 0.000000012 10 7 -0.000000785 -0.000000820 -0.000000097 11 6 0.000000654 0.000000839 0.000000062 12 6 -0.000000244 0.000001400 -0.000000033 13 6 0.000000127 0.000001297 -0.000000024 14 6 0.000000187 0.000000435 0.000000036 15 6 -0.000000057 0.000000045 0.000000009 16 6 -0.000000100 -0.000000741 0.000000019 17 6 -0.000000532 -0.000001174 -0.000000045 18 6 -0.000001105 -0.000000961 -0.000000081 19 6 -0.000001574 -0.000000578 -0.000000113 20 6 -0.000001106 0.000000183 -0.000000171 21 6 0.000000076 0.000000446 -0.000000134 22 6 0.000000302 0.000000133 0.000000110 23 6 0.000001120 -0.000000511 0.000000147 24 6 0.000000491 -0.000000234 0.000000012 25 6 0.000000206 -0.000000401 0.000000056 26 6 0.000000635 -0.000000614 0.000000121 27 6 0.000000394 -0.000000732 0.000000055 28 6 -0.000000290 -0.000000605 -0.000000032 29 6 -0.000000730 -0.000000390 -0.000000070 30 6 -0.000000462 -0.000000258 -0.000000041 31 6 -0.000000573 -0.000000703 -0.000000014 32 1 0.000000909 0.000000676 0.000000096 33 1 -0.000000693 0.000001696 -0.000000140 34 1 0.000000520 -0.000000876 0.000000084 35 1 -0.000001511 -0.000001538 -0.000000156 36 1 -0.000000394 0.000000771 -0.000000062 37 1 0.000001538 -0.000000717 0.000000215 38 1 0.000001195 -0.000000667 0.000000172 39 1 0.000000720 -0.000000870 0.000000115 40 1 -0.000001268 -0.000000316 -0.000000144 41 1 -0.000000798 -0.000000123 -0.000000094 42 1 -0.000000323 0.000001489 -0.000000085 43 1 0.000000559 0.000001658 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000681 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 0.000000036 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 20 48 DE= -2.86D-11 DEPred=-6.12D-11 R= 4.68D-01 Trust test= 4.68D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00233 0.00379 0.00834 0.01052 Eigenvalues --- 0.01324 0.01553 0.01557 0.01612 0.01813 Eigenvalues --- 0.01859 0.01915 0.01984 0.02046 0.02095 Eigenvalues --- 0.02105 0.02151 0.02162 0.02195 0.02204 Eigenvalues --- 0.02212 0.02228 0.02255 0.02316 0.02365 Eigenvalues --- 0.02426 0.02515 0.02537 0.02588 0.02610 Eigenvalues --- 0.02834 0.03695 0.04442 0.05179 0.05376 Eigenvalues --- 0.05696 0.05811 0.06437 0.06500 0.07446 Eigenvalues --- 0.08003 0.08829 0.09232 0.10465 0.11999 Eigenvalues --- 0.12961 0.14717 0.15815 0.15865 0.15965 Eigenvalues --- 0.15993 0.16001 0.16002 0.16010 0.16120 Eigenvalues --- 0.16703 0.17254 0.18682 0.20324 0.21550 Eigenvalues --- 0.22015 0.22548 0.22681 0.22929 0.23783 Eigenvalues --- 0.23841 0.24062 0.24458 0.24617 0.24907 Eigenvalues --- 0.24965 0.25190 0.25970 0.26882 0.27578 Eigenvalues --- 0.29685 0.30101 0.30838 0.31546 0.33242 Eigenvalues --- 0.33441 0.33596 0.34345 0.34796 0.34984 Eigenvalues --- 0.35061 0.35251 0.35312 0.35334 0.35399 Eigenvalues --- 0.35425 0.35496 0.35633 0.35780 0.35950 Eigenvalues --- 0.36061 0.36491 0.36852 0.40248 0.41976 Eigenvalues --- 0.42535 0.44390 0.45711 0.45799 0.46459 Eigenvalues --- 0.47028 0.47336 0.48191 0.49048 0.49953 Eigenvalues --- 0.50396 0.51514 0.51921 0.53427 0.54192 Eigenvalues --- 0.54770 0.56605 0.57859 0.58772 0.60604 Eigenvalues --- 0.64514 0.67146 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.45438972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77067 0.22933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 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D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.410343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669548 5.269930 7.278490 2 9 0 -1.115083 8.032198 3.889946 3 9 0 3.891420 9.710675 3.949334 4 8 0 3.114483 5.648249 4.846612 5 1 0 3.310383 5.419890 3.916274 6 7 0 5.280774 7.424245 0.936319 7 7 0 4.419040 6.009508 2.463433 8 7 0 4.982847 7.078437 3.075652 9 7 0 2.048240 7.513492 8.466230 10 7 0 -0.476360 9.384212 15.405899 11 6 0 4.621256 6.267875 1.183423 12 6 0 5.485262 7.908085 2.148363 13 6 0 4.947656 7.189121 4.523470 14 6 0 3.542155 6.942824 5.040574 15 6 0 2.431919 8.037998 4.930418 16 6 0 1.069216 7.566260 4.581809 17 6 0 0.118717 8.445175 4.213968 18 6 0 0.358912 9.865675 4.401120 19 6 0 1.646231 10.254507 4.347261 20 6 0 2.669014 9.406419 4.438404 21 6 0 3.080882 7.565698 6.292469 22 6 0 2.302066 6.892509 7.351522 23 6 0 1.021368 5.485238 8.851887 24 6 0 1.322214 6.728950 9.333540 25 6 0 0.937313 7.281651 10.646638 26 6 0 0.399009 6.469718 11.652108 27 6 0 0.031732 7.005742 12.875788 28 6 0 0.204927 8.373571 13.114545 29 6 0 0.748783 9.193464 12.120332 30 6 0 1.110770 8.647283 10.898934 31 6 0 -0.171907 8.933111 14.382044 32 1 0 4.280352 5.596828 0.408733 33 1 0 5.976179 8.836685 2.397687 34 1 0 0.844812 6.509517 4.642398 35 1 0 -0.460537 10.489149 4.752842 36 1 0 3.714606 8.343866 6.705537 37 1 0 0.453297 4.697136 9.323782 38 1 0 0.273923 5.404856 11.488643 39 1 0 -0.383051 6.370458 13.650103 40 1 0 0.883657 10.252692 12.308044 41 1 0 1.533016 9.275198 10.123543 42 1 0 5.318216 8.173760 4.796105 43 1 0 5.597740 6.424142 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183293 0.000000 3 F 5.978311 5.280708 0.000000 4 O 2.853944 4.948500 4.232262 0.000000 5 H 3.744239 5.139027 4.330073 0.977780 0.000000 6 N 7.609544 7.071103 4.029433 4.810132 4.096341 7 N 5.593876 6.062403 4.023049 2.740788 1.920290 8 N 5.649115 6.225551 2.980472 2.944915 2.500912 9 N 2.566653 5.587310 5.350445 4.209233 5.165102 10 N 9.358793 11.612625 12.265274 11.762233 12.730544 11 C 6.845314 6.583592 4.476137 4.009146 3.147370 12 C 6.916483 6.827376 3.005521 4.243583 3.747895 13 C 4.692485 6.153774 2.793475 2.416450 2.485866 14 C 3.363555 4.919404 2.995628 1.377117 1.907118 15 C 3.709023 3.696463 2.427038 2.486728 2.941883 16 C 3.592439 2.338147 3.600468 2.816382 3.173747 17 C 4.677451 1.340821 3.988083 4.147005 4.407687 18 C 5.578342 2.407404 3.564653 5.057502 5.358290 19 C 5.782616 3.573884 2.344135 4.860322 5.131147 20 C 5.116205 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857557 3.278441 2.401717 3.209901 22 C 1.743036 4.995829 4.694996 2.912522 3.871207 23 C 1.715247 5.972628 7.080010 4.522160 5.440969 24 C 2.544132 6.105045 6.669420 4.951027 5.917198 25 C 3.990941 7.101305 7.712378 6.406900 7.375325 26 C 4.709809 8.061326 9.057232 7.373153 8.331949 27 C 6.084836 9.116696 10.094326 8.707113 9.671472 28 C 6.770321 9.324816 9.968910 9.178869 10.147724 29 C 6.299632 8.518320 8.769770 8.430427 9.386598 30 C 4.982606 7.379611 7.560407 7.045543 8.000745 31 C 8.201849 10.572858 11.223041 10.607316 11.575898 32 H 7.356407 6.867357 5.441586 4.588754 3.643486 33 H 7.422334 7.291093 2.741841 4.934842 4.592065 34 H 3.027498 2.593439 4.473205 2.436164 2.791700 35 H 6.177087 2.685075 4.493459 6.018628 6.373153 36 H 3.736258 5.599159 3.081572 3.328980 4.061160 37 H 2.447566 6.565746 8.114243 5.294486 6.158446 38 H 4.437495 8.159195 9.405718 7.228043 8.158498 39 H 6.783936 9.927634 11.114543 9.500305 10.454304 40 H 7.123339 8.932521 8.899913 9.047124 9.983326 41 H 4.914788 6.885870 6.623637 6.595590 7.520148 42 H 5.282730 6.498346 2.261610 3.352193 3.519843 43 H 4.706723 6.984695 3.837678 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153009 0.000000 10 N 15.695694 14.242927 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203073 14.611028 13 C 3.610250 2.432011 1.452469 4.904812 12.355793 14 C 4.483243 2.877788 2.440267 3.780550 11.381950 15 C 4.944238 3.761573 3.296687 3.595036 10.954729 16 C 5.571982 4.258205 4.221728 4.006245 11.083983 17 C 6.199364 5.243055 5.179141 4.761599 11.247009 18 C 6.495395 5.925310 5.559348 4.991163 11.046929 19 C 5.731911 5.409001 4.778851 4.963937 11.294081 20 C 4.797385 4.301407 3.553929 4.493541 11.409637 21 C 5.792053 4.344411 3.768661 2.407137 9.950657 22 C 7.092974 5.399508 5.050171 1.301007 8.877005 23 C 9.195570 7.254748 7.183070 2.305865 7.771761 24 C 9.309509 7.570092 7.258343 1.376535 6.867229 25 C 10.638434 8.983630 8.586470 2.458066 5.391642 26 C 11.814012 10.040129 9.743599 3.736208 4.832338 27 C 13.049081 11.342755 10.980050 4.875276 3.509521 28 C 13.227798 11.695885 11.193091 5.073892 2.595351 29 C 12.196361 10.810368 10.208177 4.226506 3.511739 30 C 10.869152 9.437170 8.868935 2.842953 4.834747 31 C 14.587526 13.102577 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228302 2.130206 7.348928 14.530954 34 H 5.852308 4.215804 4.461133 4.132541 11.218837 35 H 7.544676 7.008484 6.639003 5.379381 10.710217 36 H 6.048344 4.892944 4.047940 2.562486 9.713022 37 H 10.054411 8.032049 8.076295 3.348298 7.734668 38 H 11.853187 9.949975 9.785359 4.090175 5.634101 39 H 13.958141 12.179160 11.879104 5.838686 3.489160 40 H 12.516025 11.288043 10.588500 4.859939 3.492936 41 H 10.093404 8.813124 8.148611 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959688 12.149487 43 H 4.155090 2.788912 2.084426 5.109000 12.443505 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686844 4.132748 2.686099 1.563381 0.000000 16 C 5.084468 5.053707 3.897170 2.591247 1.483585 17 C 5.847880 5.775378 4.999211 3.828872 2.455606 18 C 6.439358 5.931824 5.313707 4.368638 2.813880 19 C 5.895242 5.007894 4.508552 3.878460 2.422868 20 C 4.925100 3.926899 3.180543 2.682215 1.473387 21 C 5.491762 4.803320 2.599233 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681558 23 C 8.507471 8.410337 6.087212 4.796356 4.887142 24 C 8.804583 8.387377 6.040890 4.837710 4.725731 25 C 10.205470 9.659033 7.320150 6.190957 5.956599 26 C 11.289884 10.874743 8.486766 7.335910 7.195370 27 C 12.582511 12.067844 9.693356 8.585896 8.363932 28 C 12.895333 12.180138 9.884481 8.852861 8.488348 29 C 11.965413 11.114251 8.908436 7.936704 7.474150 30 C 10.600767 9.810967 7.582511 6.567891 6.143277 31 C 14.292708 13.517292 11.244683 10.247856 9.844510 32 H 1.080122 3.133693 4.462259 4.879610 5.460920 33 H 3.147863 1.079565 2.879458 4.061531 4.428815 34 H 5.126835 5.450686 4.160449 2.760789 2.222187 35 H 7.508964 6.985537 6.339664 5.355441 3.795521 36 H 5.968711 4.908458 2.759577 2.182833 2.211310 37 H 9.279254 9.333675 7.032229 5.738469 5.863271 38 H 11.217917 10.984763 8.575606 7.390824 7.389228 39 H 13.433977 13.003515 10.601041 9.479390 9.313306 40 H 12.393774 11.396976 9.300599 8.416588 7.856931 41 H 9.925068 9.005151 6.882754 5.942490 5.413616 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900789 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723986 4.034380 3.615488 2.644890 22 C 3.105668 4.125776 4.617406 4.556175 3.865314 23 C 4.750422 5.575509 6.279841 6.589995 6.129374 24 C 4.831567 5.532074 5.924167 6.115351 5.739779 25 C 6.072936 6.588105 6.783673 7.001613 6.786427 26 C 7.186148 7.701099 8.006932 8.321117 8.112624 27 C 8.377389 8.781040 8.950210 9.268055 9.160128 28 C 8.614310 8.901283 8.841598 9.081880 9.078212 29 C 7.718796 7.966650 7.758228 7.896319 7.921152 30 C 6.409088 6.761198 6.653672 6.767149 6.689010 31 C 9.972627 10.183924 10.038440 10.283413 10.352334 32 H 5.621798 6.317602 7.038459 6.644138 5.774741 33 H 5.519298 6.145081 6.051963 4.955755 3.927653 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375911 4.345909 3.672899 2.713332 37 H 5.576517 6.345860 7.138298 7.554682 7.138183 38 H 7.280695 7.885970 8.374909 8.740805 8.453096 39 H 9.261371 9.674548 9.915177 10.283321 10.167968 40 H 8.182058 8.328645 7.933763 7.997224 8.113872 41 H 5.817766 6.132883 5.871397 5.859804 5.799010 42 H 4.297555 5.239021 5.254835 4.244342 2.943751 43 H 4.685356 5.886938 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727408 6.625283 5.707725 4.232133 32 H 6.319298 7.334489 9.050982 9.470188 10.900882 33 H 5.016720 6.466793 8.799946 8.614406 9.790479 34 H 2.972922 3.099940 4.335910 4.720474 6.054390 35 H 4.843415 5.226943 6.636063 6.188706 6.854112 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482444 1.080043 2.209837 2.943456 38 H 6.288758 4.841719 2.741827 2.737993 2.161346 39 H 8.219624 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735337 4.030222 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216416 7.363213 43 H 3.069494 4.100687 6.082482 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926452 13.246255 13.629272 12.750267 11.375230 33 H 11.061269 12.185212 12.180840 11.044581 9.796901 34 H 7.023984 8.288307 8.698358 7.945583 6.617025 35 H 8.030848 8.852045 8.650814 7.577675 6.605749 36 H 6.242930 7.309318 7.307128 6.232008 4.945361 37 H 2.926789 4.257244 5.286563 5.303297 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725865 9.766376 8.692745 7.427742 43 H 8.476811 9.696876 9.971553 9.082842 7.770744 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088024 5.528098 6.065094 0.000000 35 H 9.758385 8.079735 7.050440 4.189702 0.000000 36 H 8.624439 6.893187 4.890312 3.982097 5.084002 37 H 6.627245 9.743403 9.777979 5.035212 7.434782 38 H 4.584661 11.783579 11.266705 6.958251 8.471155 39 H 2.673483 14.059862 13.158228 9.092070 9.804635 40 H 2.675254 13.221506 11.231831 8.530826 7.677490 41 H 4.599849 10.745036 8.923163 6.177828 5.855968 42 H 11.072863 5.192954 2.573867 4.775424 6.225503 43 H 11.332228 4.806733 3.537305 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584389 2.284659 0.000000 39 H 8.301333 4.713442 2.456809 0.000000 40 H 6.560943 6.321015 4.954261 4.298536 0.000000 41 H 4.160466 4.771170 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826199 10.684083 8.967525 43 H 3.207755 6.965526 8.488064 10.552092 9.535275 41 42 43 41 H 0.000000 42 H 6.627406 0.000000 43 H 7.165609 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890499967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549664875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000011 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3206 1155. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 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 0.000001137 -0.000000296 0.000000127 2 9 -0.000000143 -0.000001880 0.000000016 3 9 -0.000000990 0.000000699 -0.000000207 4 8 0.000000984 0.000000385 0.000000093 5 1 0.000001075 0.000000403 0.000000151 6 7 0.000000024 0.000001208 -0.000000200 7 7 0.000000831 0.000001002 0.000000082 8 7 0.000000131 0.000001124 0.000000002 9 7 0.000000079 0.000000046 0.000000100 10 7 -0.000000719 -0.000000853 -0.000000075 11 6 0.000000574 0.000000795 0.000000099 12 6 -0.000000328 0.000001419 0.000000084 13 6 0.000000129 0.000001295 -0.000000098 14 6 0.000000304 0.000000483 0.000000043 15 6 -0.000000036 -0.000000052 0.000000052 16 6 -0.000000152 -0.000000753 0.000000035 17 6 -0.000000693 -0.000001058 -0.000000069 18 6 -0.000001050 -0.000000999 -0.000000150 19 6 -0.000001663 -0.000000661 -0.000000134 20 6 -0.000001121 0.000000327 -0.000000097 21 6 0.000000089 0.000000419 -0.000000093 22 6 0.000000267 0.000000142 0.000000091 23 6 0.000001073 -0.000000463 0.000000125 24 6 0.000000575 -0.000000268 -0.000000011 25 6 0.000000189 -0.000000411 0.000000066 26 6 0.000000670 -0.000000613 0.000000119 27 6 0.000000438 -0.000000747 0.000000079 28 6 -0.000000275 -0.000000636 -0.000000048 29 6 -0.000000744 -0.000000368 -0.000000097 30 6 -0.000000522 -0.000000256 -0.000000070 31 6 -0.000000623 -0.000000660 0.000000009 32 1 0.000000937 0.000000659 0.000000073 33 1 -0.000000705 0.000001720 -0.000000148 34 1 0.000000523 -0.000000925 0.000000096 35 1 -0.000001495 -0.000001545 -0.000000186 36 1 -0.000000386 0.000000808 -0.000000066 37 1 0.000001537 -0.000000705 0.000000202 38 1 0.000001227 -0.000000669 0.000000183 39 1 0.000000780 -0.000000878 0.000000140 40 1 -0.000001299 -0.000000308 -0.000000151 41 1 -0.000000847 -0.000000113 -0.000000114 42 1 -0.000000331 0.000001514 -0.000000075 43 1 0.000000551 0.000001668 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000686 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 0.000000072 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 20 49 DE= 1.59D-11 DEPred=-3.41D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00129 0.00210 0.00357 0.00926 0.01044 Eigenvalues --- 0.01339 0.01547 0.01582 0.01611 0.01815 Eigenvalues --- 0.01859 0.01919 0.02006 0.02056 0.02095 Eigenvalues --- 0.02107 0.02151 0.02162 0.02195 0.02207 Eigenvalues --- 0.02212 0.02234 0.02249 0.02327 0.02380 Eigenvalues --- 0.02449 0.02517 0.02540 0.02609 0.02674 Eigenvalues --- 0.02857 0.03696 0.04455 0.05191 0.05365 Eigenvalues --- 0.05700 0.05837 0.06468 0.06518 0.07471 Eigenvalues --- 0.08038 0.08873 0.09251 0.10421 0.11978 Eigenvalues --- 0.12966 0.14923 0.15853 0.15892 0.15966 Eigenvalues --- 0.15998 0.16000 0.16002 0.16010 0.16116 Eigenvalues --- 0.16774 0.17306 0.18727 0.20347 0.21479 Eigenvalues --- 0.22015 0.22550 0.22785 0.22946 0.23766 Eigenvalues --- 0.23844 0.24081 0.24468 0.24616 0.24926 Eigenvalues --- 0.24989 0.25315 0.25983 0.26937 0.27675 Eigenvalues --- 0.29675 0.30208 0.30836 0.31494 0.33300 Eigenvalues --- 0.33524 0.33709 0.34344 0.34896 0.34966 Eigenvalues --- 0.35062 0.35251 0.35316 0.35355 0.35400 Eigenvalues --- 0.35425 0.35494 0.35641 0.35779 0.35958 Eigenvalues --- 0.36107 0.36519 0.36895 0.40192 0.41997 Eigenvalues --- 0.42534 0.44450 0.45685 0.45803 0.46477 Eigenvalues --- 0.47113 0.47555 0.48184 0.49053 0.50116 Eigenvalues --- 0.50404 0.51510 0.52206 0.53694 0.54240 Eigenvalues --- 0.55015 0.56660 0.57766 0.58694 0.60515 Eigenvalues --- 0.64575 0.67366 1.28428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.20012841D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39948 0.60052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 -0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 -0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 -0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 -0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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=-1.405331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669519 5.269943 7.278478 2 9 0 -1.115087 8.032195 3.889921 3 9 0 3.891410 9.710678 3.949323 4 8 0 3.114481 5.648253 4.846613 5 1 0 3.310391 5.419889 3.916279 6 7 0 5.280794 7.424233 0.936328 7 7 0 4.419061 6.009498 2.463446 8 7 0 4.982855 7.078437 3.075662 9 7 0 2.048229 7.513498 8.466227 10 7 0 -0.476319 9.384195 15.405921 11 6 0 4.621285 6.267858 1.183435 12 6 0 5.485268 7.908083 2.148371 13 6 0 4.947652 7.189129 4.523479 14 6 0 3.542148 6.942830 5.040574 15 6 0 2.431911 8.038000 4.930408 16 6 0 1.069210 7.566260 4.581792 17 6 0 0.118710 8.445173 4.213949 18 6 0 0.358902 9.865674 4.401103 19 6 0 1.646220 10.254507 4.347248 20 6 0 2.669005 9.406421 4.438393 21 6 0 3.080867 7.565706 6.292465 22 6 0 2.302047 6.892518 7.351516 23 6 0 1.021344 5.485248 8.851878 24 6 0 1.322200 6.728956 9.333536 25 6 0 0.937309 7.281653 10.646638 26 6 0 0.399009 6.469717 11.652109 27 6 0 0.031742 7.005737 12.875793 28 6 0 0.204945 8.373564 13.114557 29 6 0 0.748797 9.193459 12.120343 30 6 0 1.110774 8.647283 10.898940 31 6 0 -0.171877 8.933099 14.382061 32 1 0 4.280393 5.596803 0.408747 33 1 0 5.976176 8.836689 2.397693 34 1 0 0.844808 6.509516 4.642378 35 1 0 -0.460549 10.489146 4.752824 36 1 0 3.714586 8.343877 6.705535 37 1 0 0.453270 4.697149 9.323771 38 1 0 0.273917 5.404857 11.488639 39 1 0 -0.383038 6.370450 13.650109 40 1 0 0.883678 10.252686 12.308060 41 1 0 1.533017 9.275200 10.123550 42 1 0 5.318206 8.173771 4.796111 43 1 0 5.597736 6.424156 4.956797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183279 0.000000 3 F 5.978311 5.280705 0.000000 4 O 2.853944 4.948503 4.232263 0.000000 5 H 3.744240 5.139035 4.330075 0.977780 0.000000 6 N 7.609542 7.071111 4.029436 4.810130 4.096338 7 N 5.593877 6.062419 4.023057 2.740788 1.920290 8 N 5.649116 6.225557 2.980475 2.944914 2.500910 9 N 2.566653 5.587324 5.350452 4.209232 5.165102 10 N 9.358793 11.612674 12.265288 11.762231 12.730545 11 C 6.845313 6.583609 4.476144 4.009145 3.147368 12 C 6.916482 6.827377 3.005522 4.243581 3.747892 13 C 4.692489 6.153775 2.793476 2.416451 2.485865 14 C 3.363556 4.919405 2.995629 1.377117 1.907118 15 C 3.709018 3.696463 2.427039 2.486728 2.941885 16 C 3.592431 2.338147 3.600467 2.816383 3.173753 17 C 4.677439 1.340821 3.988082 4.147007 4.407695 18 C 5.578328 2.407405 3.564652 5.057503 5.358297 19 C 5.782606 3.573883 2.344135 4.860322 5.131152 20 C 5.116201 4.063087 1.351309 3.806432 4.071414 21 C 2.869609 4.857556 3.278444 2.401717 3.209902 22 C 1.743036 4.995830 4.695000 2.912522 3.871208 23 C 1.715247 5.972628 7.080013 4.522160 5.440969 24 C 2.544132 6.105059 6.669427 4.951026 5.917198 25 C 3.990941 7.101329 7.712387 6.406899 7.375325 26 C 4.709808 8.061351 9.057240 7.373151 8.331947 27 C 6.084836 9.116729 10.094336 8.707110 9.671471 28 C 6.770321 9.324855 9.968922 9.178867 10.147724 29 C 6.299632 8.518360 8.769783 8.430427 9.386600 30 C 4.982606 7.379644 7.560418 7.045544 8.000747 31 C 8.201849 10.572903 11.223054 10.607314 11.575898 32 H 7.356406 6.867379 5.441595 4.588753 3.643484 33 H 7.422334 7.291088 2.741836 4.934839 4.592062 34 H 3.027493 2.593440 4.473203 2.436165 2.791703 35 H 6.177070 2.685076 4.493459 6.018628 6.373159 36 H 3.736259 5.599158 3.081577 3.328980 4.061161 37 H 2.447566 6.565745 8.114246 5.294486 6.158447 38 H 4.437495 8.159213 9.405724 7.228039 8.158495 39 H 6.783935 9.927666 11.114552 9.500302 10.454302 40 H 7.123339 8.932565 8.899928 9.047125 9.983329 41 H 4.914788 6.885902 6.623649 6.595592 7.520152 42 H 5.282734 6.498344 2.261610 3.352193 3.519842 43 H 4.706729 6.984698 3.837679 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153008 0.000000 10 N 15.695697 14.242928 13.680438 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426478 12 C 1.320973 2.200158 1.341864 7.203071 14.611025 13 C 3.610250 2.432010 1.452469 4.904807 12.355781 14 C 4.483243 2.877790 2.440268 3.780550 11.381949 15 C 4.944240 3.761581 3.296689 3.595043 10.954744 16 C 5.571985 4.258216 4.221731 4.006257 11.084012 17 C 6.199372 5.243071 5.179147 4.761610 11.247047 18 C 6.495408 5.925328 5.559356 4.991171 11.046964 19 C 5.731923 5.409016 4.778858 4.963943 11.294107 20 C 4.797391 4.301419 3.553934 4.493547 11.409655 21 C 5.792054 4.344414 3.768662 2.407137 9.950656 22 C 7.092975 5.399510 5.050171 1.301007 8.877004 23 C 9.195569 7.254749 7.183070 2.305865 7.771761 24 C 9.309509 7.570093 7.258341 1.376535 6.867229 25 C 10.638435 8.983630 8.586468 2.458066 5.391642 26 C 11.814012 10.040127 9.743594 3.736208 4.832338 27 C 13.049081 11.342753 10.980045 4.875276 3.509521 28 C 13.227801 11.695886 11.193087 5.073892 2.595351 29 C 12.196366 10.810371 10.208175 4.226506 3.511739 30 C 10.869156 9.437174 8.868934 2.842954 4.834747 31 C 14.587529 13.102578 12.563666 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182888 33 H 2.148062 3.228302 2.130206 7.348926 14.530948 34 H 5.852305 4.215810 4.461132 4.132556 11.218868 35 H 7.544690 7.008502 6.639010 5.379387 10.710258 36 H 6.048346 4.892947 4.047941 2.562482 9.713016 37 H 10.054411 8.032050 8.076295 3.348298 7.734668 38 H 11.853183 9.949971 9.785354 4.090174 5.634100 39 H 13.958139 12.179157 11.879098 5.838685 3.489160 40 H 12.516032 11.288047 10.588498 4.859939 3.492937 41 H 10.093411 8.813130 8.148612 2.473005 5.652677 42 H 3.932064 3.306639 2.066921 4.959684 12.149474 43 H 4.155090 2.788909 2.084426 5.108989 12.443479 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615559 1.517726 0.000000 15 C 4.686850 4.132747 2.686098 1.563381 0.000000 16 C 5.084477 5.053706 3.897170 2.591248 1.483585 17 C 5.847896 5.775380 4.999213 3.828873 2.455606 18 C 6.439377 5.931829 5.313708 4.368638 2.813881 19 C 5.895260 5.007899 4.508552 3.878459 2.422867 20 C 4.925112 3.926901 3.180543 2.682215 1.473387 21 C 5.491765 4.803320 2.599232 1.472408 1.580950 22 C 6.619236 6.183606 3.883941 2.623135 2.681559 23 C 8.507471 8.410336 6.087211 4.796356 4.887143 24 C 8.804585 8.387375 6.040886 4.837709 4.725737 25 C 10.205473 9.659032 7.320143 6.190957 5.956609 26 C 11.289884 10.874739 8.486758 7.335908 7.195378 27 C 12.582512 12.067840 9.693346 8.585894 8.363942 28 C 12.895337 12.180136 9.884471 8.852860 8.488361 29 C 11.965419 11.114251 8.908427 7.936704 7.474164 30 C 10.600773 9.810967 7.582503 6.567892 6.143290 31 C 14.292712 13.517289 11.244672 10.247855 9.844524 32 H 1.080122 3.133693 4.462259 4.879612 5.460929 33 H 3.147863 1.079565 2.879458 4.061528 4.428811 34 H 5.126837 5.450682 4.160449 2.760790 2.222188 35 H 7.508984 6.985542 6.339664 5.355440 3.795520 36 H 5.968713 4.908459 2.759576 2.182833 2.211310 37 H 9.279254 9.333674 7.032229 5.738470 5.863271 38 H 11.217914 10.984759 8.575598 7.390821 7.389234 39 H 13.433976 13.003511 10.601031 9.479388 9.313315 40 H 12.393783 11.396977 9.300590 8.416589 7.856947 41 H 9.925077 9.005152 6.882748 5.942491 5.413630 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371654 1.345838 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640675 3.723984 4.034376 3.615484 2.644890 22 C 3.105671 4.125776 4.617403 4.556172 3.865314 23 C 4.750424 5.575508 6.279837 6.589991 6.129374 24 C 4.831578 5.532084 5.924174 6.115354 5.739784 25 C 6.072953 6.588124 6.783688 7.001624 6.786436 26 C 7.186164 7.701118 8.006948 8.321127 8.112632 27 C 8.377409 8.781065 8.950232 9.268071 9.160140 28 C 8.614335 8.901314 8.841627 9.081901 9.078227 29 C 7.718821 7.966682 7.758257 7.896341 7.921168 30 C 6.409111 6.761224 6.653696 6.767166 6.689024 31 C 9.972653 10.183959 10.038473 10.283436 10.352351 32 H 5.621811 6.317624 7.038484 6.644159 5.774756 33 H 5.519293 6.145077 6.051961 4.955753 3.927650 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191746 1.088082 2.158246 3.326450 36 H 3.480372 4.375910 4.345905 3.672895 2.713332 37 H 5.576517 6.345857 7.138292 7.554677 7.138183 38 H 7.280707 7.885983 8.374920 8.740811 8.453102 39 H 9.261390 9.674572 9.915199 10.283336 10.167979 40 H 8.182086 8.328681 7.933797 7.997250 8.113891 41 H 5.817789 6.132910 5.871422 5.859822 5.799025 42 H 4.297554 5.239019 5.254833 4.244339 2.943748 43 H 4.685358 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319302 7.334492 9.050983 9.470191 10.900887 33 H 5.016718 6.466791 8.799944 8.614403 9.790476 34 H 2.972925 3.099946 4.335917 4.720489 6.054411 35 H 4.843410 5.226937 6.636056 6.188711 6.854128 36 H 1.085254 2.125794 4.475723 3.903571 4.936992 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155589 6.491565 6.216412 7.363206 43 H 3.069491 4.100684 6.082480 6.126088 7.404673 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926453 13.246258 13.629280 12.750278 11.375239 33 H 11.061264 12.185207 12.180836 11.044578 9.796899 34 H 7.024005 8.288331 8.698385 7.945611 6.617050 35 H 8.030864 8.852069 8.650846 7.577708 6.605775 36 H 6.242926 7.309313 7.307122 6.232002 4.945356 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608543 9.725856 9.766366 8.692735 7.427734 43 H 8.476794 9.696857 9.971531 9.082821 7.770727 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469704 4.162744 0.000000 34 H 10.088053 5.528103 6.065087 0.000000 35 H 9.758423 8.079762 7.050439 4.189702 0.000000 36 H 8.624432 6.893191 4.890312 3.982100 5.083996 37 H 6.627245 9.743403 9.777978 5.035218 7.434773 38 H 4.584661 11.783577 11.266700 6.958267 8.471165 39 H 2.673483 14.059864 13.158222 9.092093 9.804659 40 H 2.675254 13.221519 11.231829 8.530856 7.677529 41 H 4.599849 10.745048 8.923162 6.177854 5.855994 42 H 11.072851 5.192954 2.573867 4.775423 6.225499 43 H 11.332203 4.806730 3.537308 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584385 2.284660 0.000000 39 H 8.301328 4.713443 2.456809 0.000000 40 H 6.560937 6.321015 4.954261 4.298536 0.000000 41 H 4.160461 4.771169 4.292826 4.954337 2.479759 42 H 2.499286 7.500281 8.826192 10.684074 8.967515 43 H 3.207751 6.965526 8.488049 10.552072 9.535254 41 42 43 41 H 0.000000 42 H 6.627398 0.000000 43 H 7.165593 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237884 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883216767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542381865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000024 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3208. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2152 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3208. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3251 242. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001315 -0.000000184 0.000000188 2 9 -0.000000380 -0.000001907 0.000000042 3 9 -0.000001248 0.000000704 -0.000000132 4 8 0.000000974 0.000000361 0.000000109 5 1 0.000001058 0.000000394 0.000000100 6 7 -0.000000086 0.000001232 0.000000045 7 7 0.000000638 0.000000864 0.000000073 8 7 0.000000266 0.000001183 -0.000000044 9 7 0.000000003 0.000000049 -0.000000115 10 7 -0.000000878 -0.000000748 -0.000000064 11 6 0.000000539 0.000001017 -0.000000008 12 6 -0.000000112 0.000001354 -0.000000140 13 6 0.000000213 0.000001298 0.000000044 14 6 0.000000255 0.000000561 0.000000021 15 6 -0.000000387 0.000000144 -0.000000124 16 6 0.000000067 -0.000000729 0.000000044 17 6 -0.000000375 -0.000001284 0.000000033 18 6 -0.000001360 -0.000001228 -0.000000127 19 6 -0.000001164 -0.000000256 -0.000000183 20 6 -0.000000944 -0.000000071 -0.000000146 21 6 -0.000000015 0.000000425 0.000000018 22 6 0.000000421 0.000000071 0.000000016 23 6 0.000001176 -0.000000481 0.000000176 24 6 0.000000439 -0.000000289 0.000000122 25 6 0.000000265 -0.000000364 0.000000054 26 6 0.000000667 -0.000000598 0.000000139 27 6 0.000000400 -0.000000587 0.000000101 28 6 -0.000000349 -0.000000576 0.000000030 29 6 -0.000000810 -0.000000453 0.000000004 30 6 -0.000000458 -0.000000282 -0.000000018 31 6 -0.000000453 -0.000000855 -0.000000240 32 1 0.000000867 0.000000698 0.000000099 33 1 -0.000000705 0.000001626 -0.000000149 34 1 0.000000519 -0.000000750 0.000000114 35 1 -0.000001573 -0.000001454 -0.000000126 36 1 -0.000000394 0.000000771 -0.000000082 37 1 0.000001520 -0.000000743 0.000000230 38 1 0.000001220 -0.000000701 0.000000171 39 1 0.000000740 -0.000000871 0.000000096 40 1 -0.000001312 -0.000000323 -0.000000178 41 1 -0.000000810 -0.000000115 -0.000000108 42 1 -0.000000339 0.000001474 -0.000000101 43 1 0.000000591 0.000001623 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000105 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 20 50 DE= 6.37D-12 DEPred=-1.41D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00132 0.00188 0.00294 0.00856 0.01031 Eigenvalues --- 0.01316 0.01558 0.01576 0.01609 0.01817 Eigenvalues --- 0.01859 0.01926 0.02002 0.02056 0.02098 Eigenvalues --- 0.02111 0.02151 0.02163 0.02196 0.02206 Eigenvalues --- 0.02212 0.02231 0.02251 0.02320 0.02370 Eigenvalues --- 0.02431 0.02516 0.02538 0.02601 0.02743 Eigenvalues --- 0.02880 0.03716 0.04443 0.05179 0.05381 Eigenvalues --- 0.05698 0.05832 0.06446 0.06516 0.07530 Eigenvalues --- 0.08030 0.08799 0.09245 0.10333 0.12008 Eigenvalues --- 0.12951 0.14737 0.15818 0.15871 0.15966 Eigenvalues --- 0.15994 0.16001 0.16002 0.16012 0.16122 Eigenvalues --- 0.16677 0.17279 0.18718 0.20330 0.21602 Eigenvalues --- 0.22015 0.22543 0.22662 0.22926 0.23751 Eigenvalues --- 0.23844 0.24033 0.24471 0.24618 0.24923 Eigenvalues --- 0.24978 0.25208 0.25974 0.26981 0.27631 Eigenvalues --- 0.29690 0.30213 0.30871 0.31605 0.33245 Eigenvalues --- 0.33505 0.33733 0.34346 0.34776 0.34981 Eigenvalues --- 0.35054 0.35249 0.35312 0.35344 0.35399 Eigenvalues --- 0.35425 0.35495 0.35639 0.35782 0.35961 Eigenvalues --- 0.36107 0.36498 0.36889 0.40280 0.41981 Eigenvalues --- 0.42537 0.44448 0.45786 0.46002 0.46474 Eigenvalues --- 0.47309 0.47369 0.48272 0.49285 0.49954 Eigenvalues --- 0.50401 0.51595 0.51994 0.53485 0.54213 Eigenvalues --- 0.54817 0.56667 0.57906 0.58814 0.60667 Eigenvalues --- 0.64613 0.67127 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.68958529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45905 0.54095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00912 D92 -3.11927 -0.00000 -0.00000 0.00000 0.00000 -3.11926 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.258611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669543 5.269926 7.278496 2 9 0 -1.115063 8.032216 3.889912 3 9 0 3.891452 9.710666 3.949368 4 8 0 3.114472 5.648244 4.846612 5 1 0 3.310360 5.419892 3.916270 6 7 0 5.280765 7.424258 0.936323 7 7 0 4.419004 6.009523 2.463425 8 7 0 4.982840 7.078432 3.075653 9 7 0 2.048241 7.513489 8.466234 10 7 0 -0.476372 9.384213 15.405898 11 6 0 4.621219 6.267900 1.183416 12 6 0 5.485269 7.908079 2.148372 13 6 0 4.947657 7.189101 4.523473 14 6 0 3.542155 6.942816 5.040579 15 6 0 2.431926 8.037997 4.930424 16 6 0 1.069224 7.566267 4.581804 17 6 0 0.118735 8.445187 4.213946 18 6 0 0.358937 9.865686 4.401092 19 6 0 1.646260 10.254512 4.347250 20 6 0 2.669036 9.406416 4.438413 21 6 0 3.080885 7.565689 6.292475 22 6 0 2.302065 6.892503 7.351528 23 6 0 1.021364 5.485236 8.851894 24 6 0 1.322214 6.728948 9.333545 25 6 0 0.937313 7.281650 10.646643 26 6 0 0.399062 6.469706 11.652133 27 6 0 0.031781 7.005731 12.875811 28 6 0 0.204921 8.373571 13.114547 29 6 0 0.748725 9.193474 12.120314 30 6 0 1.110716 8.647293 10.898918 31 6 0 -0.171917 8.933111 14.382044 32 1 0 4.280296 5.596871 0.408720 33 1 0 5.976209 8.836665 2.397704 34 1 0 0.844810 6.509527 4.642401 35 1 0 -0.460513 10.489167 4.752798 36 1 0 3.714613 8.343854 6.705544 37 1 0 0.453289 4.697138 9.323789 38 1 0 0.274024 5.404836 11.488684 39 1 0 -0.382959 6.370439 13.650143 40 1 0 0.883556 10.252710 12.308010 41 1 0 1.532923 9.275215 10.123512 42 1 0 5.318231 8.173732 4.796115 43 1 0 5.597733 6.424110 4.956771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183317 0.000000 3 F 5.978306 5.280713 0.000000 4 O 2.853945 4.948491 4.232259 0.000000 5 H 3.744241 5.138998 4.330069 0.977780 0.000000 6 N 7.609549 7.071062 4.029428 4.810136 4.096347 7 N 5.593877 6.062347 4.023033 2.740786 1.920290 8 N 5.649117 6.225524 2.980463 2.944916 2.500916 9 N 2.566653 5.587333 5.350430 4.209234 5.165101 10 N 9.358791 11.612655 12.265258 11.762234 12.730544 11 C 6.845316 6.583530 4.476123 4.009148 3.147373 12 C 6.916487 6.827354 3.005521 4.243587 3.747902 13 C 4.692485 6.153764 2.793466 2.416449 2.485867 14 C 3.363556 4.919401 2.995621 1.377117 1.907117 15 C 3.709028 3.696462 2.427037 2.486727 2.941875 16 C 3.592452 2.338147 3.600471 2.816376 3.173729 17 C 4.677473 1.340821 3.988086 4.146998 4.407662 18 C 5.578364 2.407404 3.564653 5.057497 5.358267 19 C 5.782633 3.573886 2.344135 4.860320 5.131132 20 C 5.116210 4.063088 1.351309 3.806428 4.071401 21 C 2.869609 4.857565 3.278429 2.401717 3.209900 22 C 1.743036 4.995847 4.694985 2.912523 3.871206 23 C 1.715247 5.972662 7.080002 4.522162 5.440970 24 C 2.544132 6.105077 6.669407 4.951028 5.917197 25 C 3.990940 7.101338 7.712363 6.406901 7.375324 26 C 4.709808 8.061394 9.057218 7.373151 8.331947 27 C 6.084835 9.116759 10.094312 8.707111 9.671471 28 C 6.770319 9.324847 9.968894 9.178869 10.147723 29 C 6.299630 8.518318 8.769754 8.430430 9.386599 30 C 4.982604 7.379605 7.560390 7.045547 8.000745 31 C 8.201847 10.572888 11.223026 10.607317 11.575897 32 H 7.356409 6.867278 5.441571 4.588755 3.643488 33 H 7.422340 7.291088 2.741851 4.934847 4.592072 34 H 3.027506 2.593438 4.473211 2.436160 2.791685 35 H 6.177116 2.685073 4.493458 6.018625 6.373131 36 H 3.736257 5.599167 3.081551 3.328980 4.061160 37 H 2.447567 6.565782 8.114236 5.294489 6.158449 38 H 4.437494 8.159290 9.405703 7.228036 8.158494 39 H 6.783935 9.927718 11.114529 9.500302 10.454302 40 H 7.123337 8.932494 8.899897 9.047130 9.983327 41 H 4.914786 6.885829 6.623619 6.595596 7.520150 42 H 5.282729 6.498346 2.261602 3.352192 3.519845 43 H 4.706722 6.984685 3.837669 2.603976 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626927 6.153009 0.000000 10 N 15.695689 14.242923 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823756 15.426466 12 C 1.320973 2.200158 1.341864 7.203072 14.611028 13 C 3.610250 2.432011 1.452469 4.904815 12.355800 14 C 4.483243 2.877781 2.440266 3.780550 11.381952 15 C 4.944229 3.761552 3.296681 3.595035 10.954727 16 C 5.571964 4.258170 4.221714 4.006252 11.083988 17 C 6.199327 5.243004 5.179116 4.761618 11.247032 18 C 6.495351 5.925259 5.559321 4.991188 11.046959 19 C 5.731875 5.408959 4.778830 4.963953 11.294100 20 C 4.797366 4.301378 3.553916 4.493540 11.409637 21 C 5.792050 4.344404 3.768660 2.407137 9.950658 22 C 7.092973 5.399503 5.050171 1.301007 8.877005 23 C 9.195573 7.254748 7.183072 2.305866 7.771757 24 C 9.309507 7.570088 7.258343 1.376535 6.867228 25 C 10.638431 8.983626 8.586470 2.458066 5.391641 26 C 11.814007 10.040122 9.743591 3.736204 4.832338 27 C 13.049076 11.342749 10.980044 4.875274 3.509521 28 C 13.227794 11.695881 11.193091 5.073892 2.595351 29 C 12.196359 10.810366 10.208184 4.226510 3.511738 30 C 10.869150 9.437168 8.868943 2.842959 4.834746 31 C 14.587522 13.102573 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577822 16.182868 33 H 2.148062 3.228303 2.130207 7.348931 14.530958 34 H 5.852302 4.215781 4.461126 4.132540 11.218833 35 H 7.544629 7.008433 6.638978 5.379416 10.710262 36 H 6.048339 4.892938 4.047938 2.562486 9.713026 37 H 10.054417 8.032052 8.076299 3.348298 7.734661 38 H 11.853178 9.949965 9.785344 4.090166 5.634102 39 H 13.958135 12.179153 11.879095 5.838682 3.489160 40 H 12.516025 11.288043 10.588513 4.859946 3.492936 41 H 10.093404 8.813124 8.148626 2.473015 5.652677 42 H 3.932063 3.306638 2.066921 4.959690 12.149493 43 H 4.155089 2.788917 2.084427 5.109009 12.443522 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061723 3.615562 1.517726 0.000000 15 C 4.686824 4.132747 2.686100 1.563382 0.000000 16 C 5.084434 5.053700 3.897166 2.591246 1.483584 17 C 5.847824 5.775359 4.999204 3.828870 2.455605 18 C 6.439297 5.931801 5.313702 4.368637 2.813880 19 C 5.895193 5.007874 4.508550 3.878460 2.422871 20 C 4.925069 3.926891 3.180540 2.682213 1.473387 21 C 5.491755 4.803320 2.599235 1.472408 1.580951 22 C 6.619230 6.183608 3.883944 2.623135 2.681559 23 C 8.507471 8.410340 6.087213 4.796357 4.887146 24 C 8.804579 8.387377 6.040892 4.837710 4.725732 25 C 10.205465 9.659033 7.320152 6.190958 5.956600 26 C 11.289879 10.874736 8.486757 7.335905 7.195376 27 C 12.582505 12.067838 9.693349 8.585892 8.363937 28 C 12.895326 12.180138 9.884487 8.852861 8.488347 29 C 11.965406 11.114258 8.908453 7.936710 7.474143 30 C 10.600760 9.810974 7.582529 6.567897 6.143269 31 C 14.292701 13.517292 11.244690 10.247857 9.844509 32 H 1.080122 3.133693 4.462259 4.879604 5.460895 33 H 3.147863 1.079565 2.879458 4.061536 4.428824 34 H 5.126815 5.450687 4.160447 2.760789 2.222187 35 H 7.508900 6.985512 6.339663 5.355443 3.795522 36 H 5.968703 4.908456 2.759581 2.182833 2.211308 37 H 9.279257 9.333680 7.032230 5.738471 5.863275 38 H 11.217911 10.984750 8.575582 7.390813 7.389239 39 H 13.433972 13.003506 10.601028 9.479384 9.313314 40 H 12.393766 11.396987 9.300626 8.416597 7.856920 41 H 9.925061 9.005163 6.882784 5.942500 5.413601 42 H 4.143624 2.666274 1.086810 2.174710 2.892614 43 H 3.900793 3.178351 1.093416 2.121670 3.553542 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452769 0.000000 19 C 2.759464 2.371657 1.345840 0.000000 20 C 2.442562 2.734663 2.355605 1.331783 0.000000 21 C 2.640677 3.723994 4.034391 3.615497 2.644890 22 C 3.105676 4.125794 4.617426 4.556190 3.865315 23 C 4.750436 5.575537 6.279871 6.590015 6.129379 24 C 4.831578 5.532100 5.924198 6.115370 5.739781 25 C 6.072946 6.588132 6.783705 7.001633 6.786428 26 C 7.186175 7.701152 8.006989 8.321152 8.112632 27 C 8.377412 8.781088 8.950264 9.268089 9.160136 28 C 8.614317 8.901307 8.841630 9.081900 9.078212 29 C 7.718785 7.966648 7.758233 7.896322 7.921145 30 C 6.409076 6.761193 6.653675 6.767150 6.689002 31 C 9.972632 10.183947 10.038471 10.283432 10.352335 32 H 5.621756 6.317534 7.038386 6.644079 5.774705 33 H 5.519303 6.145078 6.051958 4.955752 3.927659 34 H 1.082004 2.111288 3.399721 3.841138 3.429486 35 H 3.303434 2.191745 1.088083 2.158245 3.326449 36 H 3.480373 4.375919 4.345921 3.672908 2.713329 37 H 5.576531 6.345888 7.138328 7.554702 7.138188 38 H 7.280736 7.886042 8.374983 8.740850 8.453108 39 H 9.261404 9.674611 9.915246 10.283364 10.167979 40 H 8.182036 8.328624 7.933749 7.997214 8.113860 41 H 5.817735 6.132849 5.871369 5.859784 5.798992 42 H 4.297558 5.239023 5.254840 4.244349 2.943755 43 H 4.685352 5.886931 6.292711 5.536934 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092560 4.721799 3.032784 2.509036 1.399992 27 C 7.276737 5.973669 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213374 4.271897 2.796291 29 C 6.484779 5.518030 4.950549 3.764155 2.421228 30 C 5.125500 4.133107 3.767877 2.484989 1.399533 31 C 8.825627 7.727408 6.625280 5.707724 4.232132 32 H 6.319288 7.334483 9.050982 9.470182 10.900875 33 H 5.016724 6.466797 8.799950 8.614409 9.790482 34 H 2.972920 3.099940 4.335917 4.720476 6.054391 35 H 4.843431 5.226970 6.636103 6.188748 6.854158 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288747 4.841711 2.741832 2.737991 2.161346 39 H 8.219618 6.866911 5.077293 4.655015 3.405061 40 H 6.945143 6.153851 5.890038 4.632145 3.404443 41 H 4.471634 3.735344 4.030217 2.674308 2.145395 42 H 2.759442 4.155591 6.491564 6.216415 7.363214 43 H 3.069500 4.100693 6.082485 6.126104 7.404696 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926447 13.246249 13.629262 12.750254 11.375217 33 H 11.061262 12.185207 12.180844 11.044594 9.796914 34 H 7.024003 8.288322 8.698355 7.945564 6.617005 35 H 8.030925 8.852120 8.650861 7.577689 6.605759 36 H 6.242920 7.309311 7.307130 6.232021 4.945375 37 H 2.926794 4.257244 5.286557 5.303288 4.303134 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608536 9.725855 9.766380 8.692764 7.427761 43 H 8.476799 9.696871 9.971567 9.082875 7.770777 31 32 33 34 35 31 C 0.000000 32 H 15.040163 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088020 5.528070 6.065104 0.000000 35 H 9.758431 8.079656 7.050434 4.189700 0.000000 36 H 8.624442 6.893178 4.890313 3.982095 5.084020 37 H 6.627239 9.743406 9.777985 5.035220 7.434823 38 H 4.584662 11.783577 11.266689 6.958285 8.471252 39 H 2.673483 14.059859 13.158217 9.092094 9.804728 40 H 2.675253 13.221490 11.231851 8.530797 7.677478 41 H 4.599849 10.745020 8.923185 6.177791 5.855940 42 H 11.072868 5.192953 2.573867 4.775426 6.225511 43 H 11.332243 4.806738 3.537300 4.764074 7.298537 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584368 2.284675 0.000000 39 H 8.301320 4.713447 2.456811 0.000000 40 H 6.560964 6.321004 4.954262 4.298536 0.000000 41 H 4.160494 4.771159 4.292826 4.954337 2.479760 42 H 2.499289 7.500279 8.826170 10.684064 8.967556 43 H 3.207767 6.965529 8.488032 10.552075 9.535323 41 42 43 41 H 0.000000 42 H 6.627441 0.000000 43 H 7.165661 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892955515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552120221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000001 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3313 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2249 2158. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001244 -0.000000296 0.000000038 2 9 -0.000000352 -0.000001845 0.000000007 3 9 -0.000001249 0.000000816 -0.000000205 4 8 0.000001204 0.000000355 0.000000177 5 1 0.000001073 0.000000473 0.000000283 6 7 -0.000000266 0.000001453 -0.000000029 7 7 0.000000644 0.000000867 -0.000000071 8 7 0.000000243 0.000001337 0.000000167 9 7 0.000000142 -0.000000006 -0.000000026 10 7 -0.000000805 -0.000000804 0.000000020 11 6 0.000000947 0.000000707 0.000000089 12 6 -0.000000255 0.000001220 -0.000000272 13 6 0.000000192 0.000001393 -0.000000010 14 6 -0.000000162 0.000000047 -0.000000086 15 6 0.000000201 0.000000475 0.000000041 16 6 -0.000000271 -0.000000640 0.000000148 17 6 -0.000000245 -0.000001721 0.000000105 18 6 -0.000001173 -0.000000562 -0.000000103 19 6 -0.000001391 -0.000000708 -0.000000114 20 6 -0.000001183 0.000000053 -0.000000196 21 6 0.000000034 0.000000484 -0.000000345 22 6 0.000000135 0.000000146 0.000000195 23 6 0.000001211 -0.000000419 0.000000023 24 6 0.000000445 -0.000000248 0.000000148 25 6 0.000000217 -0.000000338 -0.000000039 26 6 0.000000692 -0.000000609 0.000000100 27 6 0.000000387 -0.000000659 0.000000093 28 6 -0.000000311 -0.000000587 0.000000066 29 6 -0.000000739 -0.000000398 0.000000002 30 6 -0.000000494 -0.000000336 -0.000000030 31 6 -0.000000518 -0.000000751 -0.000000260 32 1 0.000000906 0.000000668 0.000000115 33 1 -0.000000716 0.000001644 -0.000000078 34 1 0.000000552 -0.000000753 0.000000020 35 1 -0.000001580 -0.000001533 -0.000000128 36 1 -0.000000395 0.000000749 -0.000000054 37 1 0.000001545 -0.000000718 0.000000199 38 1 0.000001151 -0.000000655 0.000000189 39 1 0.000000709 -0.000000869 0.000000087 40 1 -0.000001247 -0.000000348 -0.000000147 41 1 -0.000000790 -0.000000130 -0.000000097 42 1 -0.000000310 0.000001455 -0.000000035 43 1 0.000000577 0.000001592 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000096 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 20 51 DE= 2.23D-11 DEPred=-5.26D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00202 0.00366 0.00844 0.01032 Eigenvalues --- 0.01309 0.01549 0.01556 0.01609 0.01816 Eigenvalues --- 0.01859 0.01922 0.01985 0.02055 0.02093 Eigenvalues --- 0.02106 0.02151 0.02162 0.02196 0.02207 Eigenvalues --- 0.02212 0.02233 0.02255 0.02320 0.02366 Eigenvalues --- 0.02431 0.02517 0.02538 0.02604 0.02703 Eigenvalues --- 0.02828 0.03719 0.04474 0.05182 0.05367 Eigenvalues --- 0.05700 0.05823 0.06447 0.06508 0.07514 Eigenvalues --- 0.08020 0.08812 0.09239 0.10235 0.11991 Eigenvalues --- 0.12919 0.14723 0.15815 0.15868 0.15963 Eigenvalues --- 0.15993 0.16001 0.16002 0.16011 0.16116 Eigenvalues --- 0.16702 0.17245 0.18685 0.20313 0.21504 Eigenvalues --- 0.22016 0.22545 0.22704 0.22928 0.23776 Eigenvalues --- 0.23836 0.24066 0.24485 0.24607 0.24922 Eigenvalues --- 0.24981 0.25231 0.25977 0.26848 0.27663 Eigenvalues --- 0.29659 0.30188 0.30834 0.31561 0.33244 Eigenvalues --- 0.33429 0.33823 0.34340 0.34812 0.34968 Eigenvalues --- 0.35060 0.35248 0.35321 0.35362 0.35398 Eigenvalues --- 0.35425 0.35495 0.35644 0.35781 0.35958 Eigenvalues --- 0.36103 0.36507 0.36898 0.40209 0.41990 Eigenvalues --- 0.42536 0.43985 0.45779 0.45931 0.46476 Eigenvalues --- 0.47294 0.47681 0.48386 0.49079 0.49967 Eigenvalues --- 0.50373 0.51467 0.52139 0.53590 0.54220 Eigenvalues --- 0.55270 0.56665 0.58017 0.59231 0.60802 Eigenvalues --- 0.64703 0.67254 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.24619058D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58922 0.41078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 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0.00000 1.86642 A3 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 0.00000 1.79240 A5 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 -0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00239 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A15 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 -0.00000 0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 0.00000 1.87762 A20 1.90892 0.00000 -0.00000 0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 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0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.095217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669607 5.269906 7.278510 2 9 0 -1.115081 8.032200 3.890009 3 9 0 3.891426 9.710670 3.949340 4 8 0 3.114493 5.648241 4.846609 5 1 0 3.310376 5.419890 3.916265 6 7 0 5.280741 7.424263 0.936299 7 7 0 4.419008 6.009523 2.463412 8 7 0 4.982835 7.078440 3.075633 9 7 0 2.048260 7.513484 8.466232 10 7 0 -0.476433 9.384242 15.405857 11 6 0 4.621213 6.267897 1.183401 12 6 0 5.485249 7.908090 2.148345 13 6 0 4.947664 7.189113 4.523452 14 6 0 3.542168 6.942815 5.040572 15 6 0 2.431934 8.037993 4.930434 16 6 0 1.069226 7.566258 4.581843 17 6 0 0.118723 8.445174 4.214014 18 6 0 0.358923 9.865674 4.401164 19 6 0 1.646243 10.254505 4.347289 20 6 0 2.669025 9.406414 4.438420 21 6 0 3.080912 7.565685 6.292475 22 6 0 2.302101 6.892495 7.351532 23 6 0 1.021416 5.485218 8.851902 24 6 0 1.322239 6.728939 9.333545 25 6 0 0.937320 7.281648 10.646634 26 6 0 0.398993 6.469723 11.652099 27 6 0 0.031695 7.005756 12.875769 28 6 0 0.204894 8.373585 13.114523 29 6 0 0.748774 9.193469 12.120315 30 6 0 1.110780 8.647281 10.898927 31 6 0 -0.171962 8.933134 14.382010 32 1 0 4.280292 5.596862 0.408710 33 1 0 5.976180 8.836682 2.397671 34 1 0 0.844819 6.509516 4.642437 35 1 0 -0.460521 10.489149 4.752895 36 1 0 3.714642 8.343850 6.705540 37 1 0 0.453355 4.697112 9.323800 38 1 0 0.273901 5.404862 11.488636 39 1 0 -0.383107 6.370478 13.650079 40 1 0 0.883650 10.252697 12.308025 41 1 0 1.533043 9.275189 10.123540 42 1 0 5.318230 8.173748 4.796090 43 1 0 5.597751 6.424128 4.956746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183309 0.000000 3 F 5.978314 5.280710 0.000000 4 O 2.853940 4.948499 4.232262 0.000000 5 H 3.744236 5.139020 4.330070 0.977780 0.000000 6 N 7.609545 7.071106 4.029425 4.810136 4.096346 7 N 5.593873 6.062389 4.023036 2.740787 1.920290 8 N 5.649111 6.225549 2.980465 2.944916 2.500914 9 N 2.566653 5.587272 5.350439 4.209234 5.165101 10 N 9.358794 11.612520 12.265257 11.762235 12.730543 11 C 6.845313 6.583583 4.476124 4.009148 3.147373 12 C 6.916482 6.827383 3.005519 4.243586 3.747900 13 C 4.692478 6.153773 2.793473 2.416450 2.485867 14 C 3.363551 4.919403 2.995628 1.377117 1.907117 15 C 3.709030 3.696462 2.427038 2.486730 2.941880 16 C 3.592451 2.338147 3.600469 2.816382 3.173743 17 C 4.677468 1.340821 3.988084 4.147005 4.407681 18 C 5.578360 2.407404 3.564653 5.057502 5.358283 19 C 5.782631 3.573885 2.344135 4.860323 5.131142 20 C 5.116214 4.063087 1.351309 3.806432 4.071406 21 C 2.869608 4.857555 3.278441 2.401718 3.209901 22 C 1.743036 4.995818 4.694995 2.912522 3.871206 23 C 1.715247 5.972614 7.080008 4.522159 5.440966 24 C 2.544133 6.105006 6.669415 4.951028 5.917196 25 C 3.990941 7.101243 7.712369 6.406902 7.375324 26 C 4.709809 8.061252 9.057225 7.373159 8.331952 27 C 6.084837 9.116609 10.094316 8.707117 9.671474 28 C 6.770322 9.324727 9.968896 9.178871 10.147722 29 C 6.299632 8.518242 8.769755 8.430426 9.386594 30 C 4.982607 7.379547 7.560394 7.045542 8.000740 31 C 8.201850 10.572760 11.223026 10.607318 11.575897 32 H 7.356407 6.867341 5.441571 4.588755 3.643488 33 H 7.422334 7.291107 2.741847 4.934845 4.592069 34 H 3.027505 2.593439 4.473207 2.436165 2.791698 35 H 6.177109 2.685073 4.493459 6.018629 6.373147 36 H 3.736254 5.599158 3.081573 3.328980 4.061160 37 H 2.447565 6.565736 8.114242 5.294483 6.158443 38 H 4.437496 8.159124 9.405714 7.228051 8.158505 39 H 6.783936 9.927541 11.114534 9.500312 10.454308 40 H 7.123339 8.932442 8.899895 9.047121 9.983319 41 H 4.914789 6.885818 6.623622 6.595585 7.520140 42 H 5.282723 6.498347 2.261611 3.352192 3.519844 43 H 4.706711 6.984694 3.837677 2.603978 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626930 6.153012 0.000000 10 N 15.695690 14.242927 13.680452 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426466 12 C 1.320973 2.200158 1.341864 7.203076 14.611033 13 C 3.610250 2.432011 1.452469 4.904821 12.355814 14 C 4.483245 2.877784 2.440267 3.780551 11.381952 15 C 4.944237 3.761563 3.296684 3.595021 10.954700 16 C 5.571985 4.258194 4.221727 4.006217 11.083926 17 C 6.199363 5.243039 5.179137 4.761566 11.246928 18 C 6.495388 5.925292 5.559341 4.991136 11.046849 19 C 5.731902 5.408983 4.778844 4.963920 11.294026 20 C 4.797378 4.301392 3.553923 4.493528 11.409604 21 C 5.792052 4.344407 3.768660 2.407138 9.950657 22 C 7.092975 5.399505 5.050171 1.301007 8.877004 23 C 9.195570 7.254746 7.183069 2.305865 7.771761 24 C 9.309509 7.570090 7.258345 1.376535 6.867229 25 C 10.638433 8.983629 8.586475 2.458066 5.391642 26 C 11.814016 10.040134 9.743609 3.736210 4.832338 27 C 13.049083 11.342759 10.980061 4.875278 3.509521 28 C 13.227795 11.695885 11.193098 5.073892 2.595351 29 C 12.196354 10.810362 10.208179 4.226505 3.511739 30 C 10.869145 9.437164 8.868935 2.842951 4.834746 31 C 14.587523 13.102576 12.563678 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577824 16.182864 33 H 2.148063 3.228302 2.130206 7.348934 14.530964 34 H 5.852318 4.215800 4.461135 4.132509 11.218777 35 H 7.544668 7.008466 6.638996 5.379352 10.710120 36 H 6.048343 4.892941 4.047938 2.562493 9.713035 37 H 10.054412 8.032046 8.076294 3.348298 7.734669 38 H 11.853196 9.949985 9.785375 4.090179 5.634100 39 H 13.958146 12.179168 11.879119 5.838688 3.489160 40 H 12.516014 11.288034 10.588498 4.859936 3.492936 41 H 10.093393 8.813112 8.148606 2.472999 5.652677 42 H 3.932063 3.306639 2.066921 4.959697 12.149509 43 H 4.155089 2.788916 2.084426 5.109019 12.443548 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615563 1.517726 0.000000 15 C 4.686837 4.132751 2.686099 1.563382 0.000000 16 C 5.084463 5.053714 3.897169 2.591247 1.483585 17 C 5.847868 5.775383 4.999211 3.828871 2.455605 18 C 6.439341 5.931825 5.313706 4.368638 2.813880 19 C 5.895225 5.007892 4.508552 3.878461 2.422869 20 C 4.925086 3.926899 3.180542 2.682216 1.473386 21 C 5.491759 4.803321 2.599233 1.472408 1.580950 22 C 6.619233 6.183609 3.883944 2.623134 2.681555 23 C 8.507469 8.410338 6.087212 4.796354 4.887139 24 C 8.804580 8.387380 6.040898 4.837710 4.725720 25 C 10.205466 9.659037 7.320162 6.190959 5.956582 26 C 11.289885 10.874752 8.486786 7.335915 7.195352 27 C 12.582510 12.067853 9.693377 8.585900 8.363910 28 C 12.895327 12.180143 9.884499 8.852863 8.488323 29 C 11.965402 11.114252 8.908448 7.936703 7.474125 30 C 10.600757 9.810966 7.582520 6.567889 6.143255 31 C 14.292701 13.517297 11.244703 10.247858 9.844483 32 H 1.080122 3.133693 4.462259 4.879608 5.460910 33 H 3.147863 1.079565 2.879457 4.061535 4.428823 34 H 5.126837 5.450696 4.160450 2.760788 2.222187 35 H 7.508946 6.985537 6.339664 5.355442 3.795521 36 H 5.968707 4.908458 2.759577 2.182833 2.211310 37 H 9.279252 9.333676 7.032227 5.738466 5.863269 38 H 11.217924 10.984778 8.575628 7.390832 7.389215 39 H 13.433979 13.003528 10.601066 9.479397 9.313284 40 H 12.393759 11.396973 9.300609 8.416585 7.856904 41 H 9.925054 9.005145 6.882757 5.942484 5.413595 42 H 4.143624 2.666275 1.086811 2.174710 2.892609 43 H 3.900791 3.178351 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640671 3.723985 4.034381 3.615491 2.644892 22 C 3.105659 4.125769 4.617403 4.556175 3.865313 23 C 4.750412 5.575500 6.279838 6.589995 6.129373 24 C 4.831541 5.532044 5.924143 6.115336 5.739769 25 C 6.072898 6.588057 6.783630 7.001585 6.786409 26 C 7.186106 7.701043 8.006881 8.321084 8.112605 27 C 8.377341 8.780973 8.950147 9.268015 9.160104 28 C 8.614260 8.901213 8.841531 9.081835 9.078184 29 C 7.718748 7.966587 7.758166 7.896277 7.921125 30 C 6.409048 6.761145 6.653623 6.767115 6.688988 31 C 9.972572 10.183847 10.038365 10.283361 10.352303 32 H 5.621789 6.317585 7.038436 6.644115 5.774724 33 H 5.519310 6.145093 6.051973 4.955763 3.927661 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480369 4.375911 4.345912 3.672904 2.713335 37 H 5.576509 6.345854 7.138298 7.554685 7.138183 38 H 7.280657 7.885918 8.374864 8.740777 8.453081 39 H 9.261321 9.674477 9.915112 10.283279 10.167943 40 H 8.182010 8.328581 7.933699 7.997178 8.113842 41 H 5.817730 6.132840 5.871356 5.859774 5.798988 42 H 4.297556 5.239023 5.254837 4.244345 2.943753 43 H 4.685355 5.886937 6.292712 5.536934 4.211903 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276744 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825627 7.727407 6.625284 5.707724 4.232133 32 H 6.319294 7.334486 9.050979 9.470182 10.900874 33 H 5.016722 6.466796 8.799948 8.614411 9.790486 34 H 2.972916 3.099925 4.335893 4.720441 6.054347 35 H 4.843417 5.226941 6.636062 6.188680 6.854063 36 H 1.085254 2.125797 4.475725 3.903580 4.937004 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288765 4.841723 2.741825 2.737994 2.161347 39 H 8.219628 6.866916 5.077290 4.655015 3.405061 40 H 6.945130 6.153843 5.890045 4.632145 3.404443 41 H 4.471618 3.735333 4.030225 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216423 7.363225 43 H 3.069496 4.100692 6.082486 6.126114 7.404714 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926448 13.246249 13.629261 12.750252 11.375215 33 H 11.061281 12.185225 12.180850 11.044586 9.796904 34 H 7.023938 8.288255 8.698304 7.945533 6.616981 35 H 8.030788 8.851970 8.650734 7.577602 6.605692 36 H 6.242942 7.309331 7.307139 6.232016 4.945368 37 H 2.926787 4.257242 5.286565 5.303301 4.303146 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608569 9.725886 9.766395 8.692758 7.427751 43 H 8.476846 9.696916 9.971590 9.082872 7.770768 31 32 33 34 35 31 C 0.000000 32 H 15.040160 0.000000 33 H 13.469719 4.162744 0.000000 34 H 10.087966 5.528097 6.065108 0.000000 35 H 9.758294 8.079711 7.050449 4.189701 0.000000 36 H 8.624450 6.893183 4.890314 3.982092 5.084006 37 H 6.627247 9.743400 9.777980 5.035197 7.434785 38 H 4.584660 11.783582 11.266722 6.958207 8.471101 39 H 2.673483 14.059859 13.158243 9.092015 9.804556 40 H 2.675253 13.221486 11.231833 8.530777 7.677414 41 H 4.599849 10.745018 8.923161 6.177790 5.855922 42 H 11.072883 5.192953 2.573867 4.775425 6.225505 43 H 11.332268 4.806735 3.537299 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584403 2.284651 0.000000 39 H 8.301347 4.713439 2.456809 0.000000 40 H 6.560949 6.321019 4.954261 4.298536 0.000000 41 H 4.160468 4.771175 4.292827 4.954337 2.479759 42 H 2.499286 7.500278 8.826220 10.684107 8.967536 43 H 3.207758 6.965527 8.488102 10.552136 9.535302 41 42 43 41 H 0.000000 42 H 6.627409 0.000000 43 H 7.165624 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237913 0.0641719 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9904698465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9563863041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000077 -0.000054 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2341. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001194 -0.000000204 0.000000155 2 9 -0.000000259 -0.000001867 0.000000023 3 9 -0.000001196 0.000000615 -0.000000186 4 8 0.000000871 0.000000339 0.000000137 5 1 0.000001105 0.000000384 0.000000058 6 7 0.000000029 0.000001204 0.000000072 7 7 0.000000745 0.000000805 0.000000089 8 7 0.000000319 0.000001208 -0.000000048 9 7 0.000000074 0.000000029 0.000000098 10 7 -0.000000757 -0.000000815 -0.000000050 11 6 0.000000527 0.000000891 0.000000029 12 6 -0.000000331 0.000001508 -0.000000103 13 6 0.000000080 0.000001276 -0.000000085 14 6 0.000000383 0.000000797 -0.000000040 15 6 -0.000000290 -0.000000238 -0.000000079 16 6 -0.000000100 -0.000000702 -0.000000027 17 6 -0.000000531 -0.000001309 -0.000000008 18 6 -0.000001296 -0.000001018 -0.000000152 19 6 -0.000001427 -0.000000549 -0.000000095 20 6 -0.000000723 0.000000286 -0.000000116 21 6 -0.000000013 0.000000425 0.000000182 22 6 0.000000316 0.000000067 -0.000000045 23 6 0.000001029 -0.000000396 0.000000159 24 6 0.000000543 -0.000000276 0.000000045 25 6 0.000000209 -0.000000416 0.000000037 26 6 0.000000629 -0.000000584 0.000000096 27 6 0.000000418 -0.000000696 0.000000081 28 6 -0.000000291 -0.000000621 0.000000008 29 6 -0.000000749 -0.000000408 -0.000000134 30 6 -0.000000486 -0.000000263 -0.000000040 31 6 -0.000000593 -0.000000726 -0.000000078 32 1 0.000000936 0.000000650 0.000000082 33 1 -0.000000715 0.000001654 -0.000000163 34 1 0.000000534 -0.000000834 0.000000072 35 1 -0.000001528 -0.000001477 -0.000000138 36 1 -0.000000354 0.000000807 -0.000000069 37 1 0.000001546 -0.000000731 0.000000229 38 1 0.000001264 -0.000000700 0.000000182 39 1 0.000000793 -0.000000889 0.000000143 40 1 -0.000001299 -0.000000300 -0.000000159 41 1 -0.000000844 -0.000000115 -0.000000105 42 1 -0.000000333 0.000001542 -0.000000085 43 1 0.000000569 0.000001647 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000684 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 0.000000049 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 20 52 DE= 8.09D-11 DEPred=-4.10D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00223 0.00324 0.00894 0.00976 Eigenvalues --- 0.01342 0.01560 0.01583 0.01602 0.01817 Eigenvalues --- 0.01859 0.01922 0.02004 0.02058 0.02095 Eigenvalues --- 0.02107 0.02151 0.02162 0.02196 0.02206 Eigenvalues --- 0.02212 0.02233 0.02249 0.02321 0.02376 Eigenvalues --- 0.02442 0.02517 0.02538 0.02610 0.02693 Eigenvalues --- 0.02855 0.03719 0.04487 0.05188 0.05360 Eigenvalues --- 0.05695 0.05828 0.06452 0.06520 0.07543 Eigenvalues --- 0.08033 0.08821 0.09250 0.10341 0.12005 Eigenvalues --- 0.12947 0.14813 0.15837 0.15884 0.15964 Eigenvalues --- 0.15993 0.16001 0.16002 0.16011 0.16117 Eigenvalues --- 0.16761 0.17293 0.18714 0.20306 0.21500 Eigenvalues --- 0.22017 0.22553 0.22719 0.22935 0.23772 Eigenvalues --- 0.23844 0.24043 0.24487 0.24620 0.24919 Eigenvalues --- 0.24981 0.25237 0.25976 0.26948 0.27691 Eigenvalues --- 0.29673 0.30293 0.30918 0.31587 0.33275 Eigenvalues --- 0.33553 0.33822 0.34338 0.34786 0.34972 Eigenvalues --- 0.35054 0.35247 0.35314 0.35353 0.35397 Eigenvalues --- 0.35425 0.35495 0.35640 0.35782 0.35963 Eigenvalues --- 0.36135 0.36511 0.36890 0.40247 0.41986 Eigenvalues --- 0.42538 0.44407 0.45774 0.45907 0.46482 Eigenvalues --- 0.47310 0.47756 0.48412 0.49164 0.50049 Eigenvalues --- 0.50399 0.51435 0.52119 0.53688 0.54226 Eigenvalues --- 0.55177 0.56664 0.57960 0.59074 0.60676 Eigenvalues --- 0.64718 0.67213 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.36482838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66686 0.33314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 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-0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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=-2.185693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669546 5.269931 7.278488 2 9 0 -1.115084 8.032207 3.889955 3 9 0 3.891421 9.710673 3.949328 4 8 0 3.114482 5.648248 4.846611 5 1 0 3.310382 5.419890 3.916273 6 7 0 5.280774 7.424241 0.936318 7 7 0 4.419041 6.009504 2.463433 8 7 0 4.982848 7.078435 3.075651 9 7 0 2.048241 7.513492 8.466229 10 7 0 -0.476365 9.384211 15.405896 11 6 0 4.621257 6.267870 1.183423 12 6 0 5.485262 7.908082 2.148362 13 6 0 4.947656 7.189120 4.523469 14 6 0 3.542155 6.942824 5.040573 15 6 0 2.431921 8.037998 4.930417 16 6 0 1.069216 7.566263 4.581810 17 6 0 0.118717 8.445180 4.213974 18 6 0 0.358915 9.865680 4.401129 19 6 0 1.646235 10.254509 4.347267 20 6 0 2.669017 9.406419 4.438404 21 6 0 3.080883 7.565698 6.292468 22 6 0 2.302065 6.892509 7.351521 23 6 0 1.021367 5.485239 8.851885 24 6 0 1.322214 6.728950 9.333539 25 6 0 0.937313 7.281651 10.646637 26 6 0 0.399019 6.469716 11.652110 27 6 0 0.031740 7.005739 12.875790 28 6 0 0.204925 8.373571 13.114544 29 6 0 0.748772 9.193465 12.120327 30 6 0 1.110760 8.647285 10.898930 31 6 0 -0.171911 8.933111 14.382041 32 1 0 4.280354 5.596823 0.408733 33 1 0 5.976179 8.836682 2.397685 34 1 0 0.844811 6.509521 4.642397 35 1 0 -0.460531 10.489154 4.752856 36 1 0 3.714608 8.343865 6.705537 37 1 0 0.453295 4.697138 9.323780 38 1 0 0.273942 5.404852 11.488648 39 1 0 -0.383035 6.370454 13.650108 40 1 0 0.883638 10.252695 12.308037 41 1 0 1.532999 9.275201 10.123536 42 1 0 5.318217 8.173758 4.796103 43 1 0 5.597740 6.424141 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183290 0.000000 3 F 5.978312 5.280706 0.000000 4 O 2.853943 4.948502 4.232262 0.000000 5 H 3.744239 5.139032 4.330072 0.977780 0.000000 6 N 7.609543 7.071110 4.029430 4.810131 4.096340 7 N 5.593875 6.062411 4.023048 2.740787 1.920289 8 N 5.649114 6.225556 2.980471 2.944915 2.500911 9 N 2.566653 5.587305 5.350449 4.209233 5.165102 10 N 9.358793 11.612613 12.265279 11.762232 12.730544 11 C 6.845312 6.583601 4.476135 4.009146 3.147369 12 C 6.916482 6.827380 3.005519 4.243582 3.747894 13 C 4.692485 6.153776 2.793475 2.416450 2.485866 14 C 3.363554 4.919405 2.995629 1.377117 1.907118 15 C 3.709023 3.696463 2.427039 2.486728 2.941883 16 C 3.592438 2.338147 3.600467 2.816383 3.173749 17 C 4.677449 1.340821 3.988082 4.147007 4.407691 18 C 5.578339 2.407405 3.564652 5.057503 5.358293 19 C 5.782614 3.573883 2.344135 4.860322 5.131149 20 C 5.116205 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857555 3.278444 2.401717 3.209902 22 C 1.743036 4.995825 4.694999 2.912522 3.871207 23 C 1.715247 5.972623 7.080012 4.522160 5.440968 24 C 2.544132 6.105039 6.669424 4.951027 5.917197 25 C 3.990941 7.101297 7.712382 6.406900 7.375325 26 C 4.709809 8.061324 9.057236 7.373152 8.331948 27 C 6.084836 9.116692 10.094331 8.707112 9.671472 28 C 6.770321 9.324805 9.968915 9.178868 10.147723 29 C 6.299631 8.518304 8.769776 8.430427 9.386599 30 C 4.982606 7.379596 7.560412 7.045544 8.000745 31 C 8.201849 10.572847 11.223046 10.607315 11.575898 32 H 7.356406 6.867368 5.441585 4.588753 3.643485 33 H 7.422334 7.291095 2.741838 4.934841 4.592064 34 H 3.027499 2.593440 4.473204 2.436165 2.791701 35 H 6.177082 2.685075 4.493459 6.018628 6.373155 36 H 3.736258 5.599157 3.081576 3.328980 4.061161 37 H 2.447566 6.565741 8.114245 5.294485 6.158446 38 H 4.437495 8.159199 9.405721 7.228041 8.158497 39 H 6.783935 9.927634 11.114547 9.500304 10.454303 40 H 7.123338 8.932501 8.899919 9.047125 9.983326 41 H 4.914788 6.885849 6.623642 6.595591 7.520149 42 H 5.282731 6.498346 2.261610 3.352193 3.519843 43 H 4.706723 6.984697 3.837678 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153009 0.000000 10 N 15.695695 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203073 14.611029 13 C 3.610250 2.432011 1.452469 4.904812 12.355794 14 C 4.483243 2.877788 2.440267 3.780550 11.381951 15 C 4.944238 3.761574 3.296688 3.595036 10.954729 16 C 5.571983 4.258209 4.221730 4.006244 11.083980 17 C 6.199369 5.243062 5.179145 4.761594 11.247001 18 C 6.495402 5.925317 5.559352 4.991157 11.046918 19 C 5.731916 5.409006 4.778854 4.963933 11.294075 20 C 4.797386 4.301410 3.553931 4.493540 11.409636 21 C 5.792053 4.344412 3.768661 2.407137 9.950657 22 C 7.092974 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254748 7.183070 2.305865 7.771760 24 C 9.309508 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586470 2.458066 5.391641 26 C 11.814011 10.040128 9.743597 3.736207 4.832338 27 C 13.049080 11.342754 10.980049 4.875276 3.509521 28 C 13.227799 11.695886 11.193091 5.073892 2.595351 29 C 12.196363 10.810369 10.208179 4.226507 3.511739 30 C 10.869153 9.437172 8.868937 2.842954 4.834746 31 C 14.587527 13.102577 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228303 2.130206 7.348929 14.530955 34 H 5.852308 4.215806 4.461133 4.132541 11.218835 35 H 7.544683 7.008491 6.639007 5.379372 10.710201 36 H 6.048345 4.892945 4.047940 2.562486 9.713023 37 H 10.054411 8.032049 8.076295 3.348298 7.734666 38 H 11.853184 9.949973 9.785356 4.090173 5.634100 39 H 13.958140 12.179159 11.879103 5.838685 3.489160 40 H 12.516028 11.288045 10.588503 4.859940 3.492936 41 H 10.093406 8.813126 8.148615 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149489 43 H 4.155090 2.788911 2.084426 5.108999 12.443505 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686845 4.132747 2.686098 1.563381 0.000000 16 C 5.084472 5.053708 3.897170 2.591248 1.483585 17 C 5.847887 5.775381 4.999213 3.828872 2.455606 18 C 6.439366 5.931828 5.313708 4.368637 2.813880 19 C 5.895248 5.007897 4.508552 3.878459 2.422868 20 C 4.925103 3.926900 3.180542 2.682215 1.473387 21 C 5.491763 4.803320 2.599233 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681558 23 C 8.507470 8.410336 6.087212 4.796356 4.887142 24 C 8.804582 8.387377 6.040890 4.837710 4.725731 25 C 10.205470 9.659033 7.320150 6.190958 5.956600 26 C 11.289883 10.874741 8.486764 7.335909 7.195371 27 C 12.582510 12.067843 9.693354 8.585895 8.363933 28 C 12.895333 12.180139 9.884482 8.852861 8.488348 29 C 11.965414 11.114254 8.908439 7.936706 7.474149 30 C 10.600768 9.810969 7.582514 6.567893 6.143276 31 C 14.292708 13.517293 11.244684 10.247856 9.844510 32 H 1.080122 3.133693 4.462259 4.879610 5.460921 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126836 5.450686 4.160450 2.760790 2.222188 35 H 7.508972 6.985541 6.339664 5.355440 3.795520 36 H 5.968711 4.908459 2.759577 2.182834 2.211310 37 H 9.279253 9.333675 7.032229 5.738469 5.863271 38 H 11.217915 10.984760 8.575601 7.390822 7.389230 39 H 13.433976 13.003514 10.601038 9.479389 9.313307 40 H 12.393775 11.396980 9.300604 8.416590 7.856929 41 H 9.925070 9.005154 6.882759 5.942492 5.413614 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723984 4.034377 3.615485 2.644890 22 C 3.105667 4.125773 4.617401 4.556172 3.865314 23 C 4.750421 5.575505 6.279836 6.589992 6.129374 24 C 4.831566 5.532069 5.924161 6.115347 5.739779 25 C 6.072934 6.588099 6.783665 7.001608 6.786427 26 C 7.186149 7.701098 8.006929 8.321115 8.112625 27 C 8.377389 8.781037 8.950205 9.268053 9.160129 28 C 8.614308 8.901275 8.841589 9.081875 9.078211 29 C 7.718790 7.966638 7.758214 7.896311 7.921151 30 C 6.409083 6.761185 6.653658 6.767141 6.689009 31 C 9.972623 10.183915 10.038430 10.283407 10.352334 32 H 5.621802 6.317611 7.038469 6.644145 5.774745 33 H 5.519298 6.145083 6.051965 4.955756 3.927653 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345905 3.672896 2.713332 37 H 5.576515 6.345855 7.138293 7.554679 7.138183 38 H 7.280699 7.885973 8.374911 8.740806 8.453098 39 H 9.261373 9.674547 9.915175 10.283320 10.167969 40 H 8.182050 8.328629 7.933745 7.997214 8.113870 41 H 5.817757 6.132867 5.871378 5.859792 5.799007 42 H 4.297555 5.239021 5.254834 4.244341 2.943749 43 H 4.685357 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133104 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319299 7.334489 9.050981 9.470187 10.900882 33 H 5.016720 6.466793 8.799945 8.614406 9.790480 34 H 2.972922 3.099940 4.335910 4.720474 6.054390 35 H 4.843410 5.226936 6.636056 6.188697 6.854101 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741829 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735338 4.030221 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216416 7.363213 43 H 3.069493 4.100687 6.082482 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246254 13.629272 12.750268 11.375230 33 H 11.061267 12.185212 12.180842 11.044585 9.796904 34 H 7.023987 8.288309 8.698357 7.945579 6.617021 35 H 8.030842 8.852037 8.650800 7.577655 6.605730 36 H 6.242928 7.309317 7.307128 6.232010 4.945364 37 H 2.926790 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725864 9.766377 8.692749 7.427746 43 H 8.476807 9.696873 9.971553 9.082845 7.770748 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088022 5.528099 6.065093 0.000000 35 H 9.758370 8.079746 7.050442 4.189702 0.000000 36 H 8.624440 6.893188 4.890313 3.982098 5.083996 37 H 6.627243 9.743401 9.777979 5.035212 7.434775 38 H 4.584661 11.783577 11.266702 6.958257 8.471155 39 H 2.673483 14.059861 13.158226 9.092074 9.804631 40 H 2.675253 13.221507 11.231836 8.530820 7.677465 41 H 4.599849 10.745037 8.923168 6.177822 5.855942 42 H 11.072864 5.192954 2.573867 4.775424 6.225500 43 H 11.332228 4.806732 3.537305 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584385 2.284662 0.000000 39 H 8.301331 4.713443 2.456810 0.000000 40 H 6.560947 6.321012 4.954261 4.298536 0.000000 41 H 4.160471 4.771167 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826194 10.684080 8.967531 43 H 3.207754 6.965527 8.488056 10.552087 9.535281 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165616 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891730722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550895590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000062 0.000036 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 992 511. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1702 220. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001246 -0.000000232 0.000000174 2 9 -0.000000287 -0.000001897 0.000000014 3 9 -0.000001224 0.000000715 -0.000000131 4 8 0.000000972 0.000000353 0.000000104 5 1 0.000001083 0.000000392 0.000000148 6 7 -0.000000069 0.000001229 -0.000000062 7 7 0.000000763 0.000000936 0.000000087 8 7 0.000000159 0.000001177 -0.000000009 9 7 0.000000062 0.000000069 -0.000000067 10 7 -0.000000790 -0.000000811 -0.000000098 11 6 0.000000658 0.000000910 0.000000013 12 6 -0.000000225 0.000001342 -0.000000068 13 6 0.000000194 0.000001282 0.000000004 14 6 0.000000218 0.000000505 0.000000064 15 6 -0.000000223 0.000000152 -0.000000081 16 6 -0.000000009 -0.000000722 0.000000035 17 6 -0.000000518 -0.000001180 0.000000012 18 6 -0.000001205 -0.000001147 -0.000000119 19 6 -0.000001334 -0.000000447 -0.000000146 20 6 -0.000001016 0.000000108 -0.000000195 21 6 0.000000082 0.000000444 -0.000000006 22 6 0.000000338 0.000000101 0.000000058 23 6 0.000001137 -0.000000519 0.000000160 24 6 0.000000471 -0.000000278 0.000000050 25 6 0.000000225 -0.000000376 0.000000049 26 6 0.000000653 -0.000000629 0.000000122 27 6 0.000000392 -0.000000714 0.000000077 28 6 -0.000000308 -0.000000617 -0.000000007 29 6 -0.000000735 -0.000000385 -0.000000058 30 6 -0.000000470 -0.000000279 -0.000000077 31 6 -0.000000564 -0.000000713 -0.000000005 32 1 0.000000893 0.000000676 0.000000085 33 1 -0.000000720 0.000001674 -0.000000151 34 1 0.000000510 -0.000000871 0.000000105 35 1 -0.000001547 -0.000001479 -0.000000152 36 1 -0.000000406 0.000000751 -0.000000087 37 1 0.000001531 -0.000000719 0.000000211 38 1 0.000001193 -0.000000673 0.000000163 39 1 0.000000722 -0.000000869 0.000000112 40 1 -0.000001273 -0.000000300 -0.000000145 41 1 -0.000000795 -0.000000116 -0.000000100 42 1 -0.000000333 0.000001492 -0.000000100 43 1 0.000000551 0.000001661 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000026 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 20 53 DE= -1.11D-10 DEPred=-2.19D-11 R= 5.10D+00 Trust test= 5.10D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00222 0.00356 0.00845 0.00984 Eigenvalues --- 0.01324 0.01556 0.01565 0.01608 0.01816 Eigenvalues --- 0.01859 0.01922 0.01998 0.02055 0.02093 Eigenvalues --- 0.02106 0.02151 0.02163 0.02196 0.02206 Eigenvalues --- 0.02212 0.02232 0.02255 0.02319 0.02371 Eigenvalues --- 0.02425 0.02517 0.02539 0.02607 0.02694 Eigenvalues --- 0.02843 0.03728 0.04468 0.05190 0.05376 Eigenvalues --- 0.05699 0.05825 0.06444 0.06515 0.07571 Eigenvalues --- 0.08027 0.08778 0.09243 0.10299 0.12049 Eigenvalues --- 0.12939 0.14682 0.15824 0.15877 0.15963 Eigenvalues --- 0.15993 0.16001 0.16003 0.16012 0.16119 Eigenvalues --- 0.16697 0.17275 0.18723 0.20312 0.21563 Eigenvalues --- 0.22015 0.22557 0.22693 0.22927 0.23770 Eigenvalues --- 0.23851 0.24042 0.24486 0.24617 0.24918 Eigenvalues --- 0.24976 0.25212 0.25973 0.26962 0.27675 Eigenvalues --- 0.29699 0.30253 0.30903 0.31605 0.33253 Eigenvalues --- 0.33529 0.33743 0.34344 0.34776 0.34973 Eigenvalues --- 0.35061 0.35246 0.35316 0.35350 0.35398 Eigenvalues --- 0.35425 0.35498 0.35639 0.35783 0.35966 Eigenvalues --- 0.36123 0.36501 0.36869 0.40275 0.41990 Eigenvalues --- 0.42538 0.44399 0.45778 0.45953 0.46482 Eigenvalues --- 0.47316 0.47764 0.48483 0.49261 0.50009 Eigenvalues --- 0.50395 0.51460 0.52126 0.53671 0.54224 Eigenvalues --- 0.55186 0.56682 0.58004 0.59147 0.60804 Eigenvalues --- 0.64806 0.67187 1.28394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.19507921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82418075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.901779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669585 5.269917 7.278499 2 9 0 -1.115089 8.032197 3.889997 3 9 0 3.891412 9.710674 3.949322 4 8 0 3.114492 5.648246 4.846610 5 1 0 3.310387 5.419889 3.916270 6 7 0 5.280760 7.424248 0.936306 7 7 0 4.419033 6.009510 2.463424 8 7 0 4.982843 7.078440 3.075640 9 7 0 2.048249 7.513490 8.466228 10 7 0 -0.476398 9.384226 15.405876 11 6 0 4.621244 6.267877 1.183413 12 6 0 5.485254 7.908087 2.148350 13 6 0 4.947660 7.189123 4.523459 14 6 0 3.542162 6.942822 5.040571 15 6 0 2.431926 8.037995 4.930424 16 6 0 1.069219 7.566258 4.581830 17 6 0 0.118714 8.445173 4.214004 18 6 0 0.358911 9.865674 4.401157 19 6 0 1.646230 10.254505 4.347282 20 6 0 2.669014 9.406417 4.438409 21 6 0 3.080898 7.565694 6.292470 22 6 0 2.302085 6.892504 7.351525 23 6 0 1.021397 5.485227 8.851893 24 6 0 1.322228 6.728945 9.333540 25 6 0 0.937316 7.281650 10.646633 26 6 0 0.398985 6.469724 11.652095 27 6 0 0.031697 7.005752 12.875770 28 6 0 0.204910 8.373578 13.114532 29 6 0 0.748793 9.193464 12.120327 30 6 0 1.110789 8.647280 10.898934 31 6 0 -0.171935 8.933123 14.382025 32 1 0 4.280336 5.596830 0.408725 33 1 0 5.976172 8.836687 2.397672 34 1 0 0.844816 6.509515 4.642419 35 1 0 -0.460533 10.489146 4.752891 36 1 0 3.714625 8.343861 6.705536 37 1 0 0.453334 4.697121 9.323790 38 1 0 0.273883 5.404865 11.488626 39 1 0 -0.383108 6.370473 13.650078 40 1 0 0.883680 10.252690 12.308043 41 1 0 1.533055 9.275189 10.123550 42 1 0 5.318219 8.173763 4.796092 43 1 0 5.597749 6.424146 4.956764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183295 0.000000 3 F 5.978316 5.280706 0.000000 4 O 2.853940 4.948504 4.232263 0.000000 5 H 3.744236 5.139035 4.330071 0.977780 0.000000 6 N 7.609543 7.071123 4.029429 4.810133 4.096341 7 N 5.593872 6.062416 4.023045 2.740787 1.920289 8 N 5.649111 6.225561 2.980470 2.944915 2.500912 9 N 2.566653 5.587277 5.350449 4.209233 5.165101 10 N 9.358794 11.612552 12.265275 11.762233 12.730543 11 C 6.845312 6.583612 4.476132 4.009147 3.147370 12 C 6.916481 6.827391 3.005520 4.243584 3.747895 13 C 4.692480 6.153777 2.793476 2.416450 2.485866 14 C 3.363552 4.919406 2.995631 1.377117 1.907117 15 C 3.709026 3.696463 2.427039 2.486730 2.941884 16 C 3.592442 2.338148 3.600467 2.816384 3.173752 17 C 4.677454 1.340821 3.988082 4.147008 4.407693 18 C 5.578345 2.407405 3.564652 5.057504 5.358295 19 C 5.782620 3.573884 2.344135 4.860323 5.131150 20 C 5.116209 4.063087 1.351309 3.806432 4.071411 21 C 2.869608 4.857552 3.278447 2.401718 3.209902 22 C 1.743036 4.995815 4.695001 2.912522 3.871207 23 C 1.715247 5.972608 7.080013 4.522158 5.440966 24 C 2.544133 6.105009 6.669424 4.951026 5.917196 25 C 3.990941 7.101255 7.712381 6.406900 7.375324 26 C 4.709809 8.061260 9.057236 7.373156 8.331950 27 C 6.084836 9.116623 10.094329 8.707115 9.671473 28 C 6.770322 9.324751 9.968912 9.178869 10.147723 29 C 6.299633 8.518271 8.769772 8.430425 9.386596 30 C 4.982607 7.379571 7.560409 7.045541 8.000742 31 C 8.201850 10.572788 11.223042 10.607316 11.575897 32 H 7.356405 6.867378 5.441580 4.588754 3.643485 33 H 7.422332 7.291106 2.741842 4.934842 4.592065 34 H 3.027501 2.593440 4.473204 2.436167 2.791705 35 H 6.177090 2.685075 4.493459 6.018630 6.373157 36 H 3.736255 5.599155 3.081582 3.328980 4.061161 37 H 2.447565 6.565729 8.114247 5.294482 6.158442 38 H 4.437496 8.159123 9.405723 7.228048 8.158502 39 H 6.783936 9.927553 11.114546 9.500308 10.454306 40 H 7.123340 8.932478 8.899913 9.047121 9.983322 41 H 4.914789 6.885846 6.623639 6.595586 7.520144 42 H 5.282726 6.498346 2.261613 3.352193 3.519843 43 H 4.706716 6.984699 3.837680 2.603981 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626932 6.153011 0.000000 10 N 15.695695 14.242928 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426472 12 C 1.320973 2.200158 1.341864 7.203075 14.611032 13 C 3.610250 2.432011 1.452469 4.904816 12.355803 14 C 4.483245 2.877787 2.440268 3.780551 11.381951 15 C 4.944241 3.761574 3.296688 3.595027 10.954714 16 C 5.571992 4.258211 4.221733 4.006225 11.083948 17 C 6.199380 5.243065 5.179149 4.761570 11.246953 18 C 6.495410 5.925318 5.559354 4.991135 11.046871 19 C 5.731921 5.409005 4.778855 4.963920 11.294044 20 C 4.797389 4.301408 3.553931 4.493534 11.409620 21 C 5.792054 4.344411 3.768661 2.407138 9.950657 22 C 7.092975 5.399507 5.050171 1.301007 8.877004 23 C 9.195569 7.254745 7.183068 2.305865 7.771762 24 C 9.309509 7.570091 7.258344 1.376535 6.867229 25 C 10.638435 8.983630 8.586473 2.458066 5.391642 26 C 11.814016 10.040132 9.743606 3.736210 4.832338 27 C 13.049084 11.342758 10.980057 4.875278 3.509521 28 C 13.227799 11.695886 11.193095 5.073892 2.595351 29 C 12.196360 10.810366 10.208177 4.226504 3.511739 30 C 10.869150 9.437167 8.868934 2.842951 4.834747 31 C 14.587527 13.102578 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577829 16.182874 33 H 2.148062 3.228302 2.130206 7.348932 14.530961 34 H 5.852317 4.215810 4.461137 4.132521 11.218804 35 H 7.544692 7.008492 6.639009 5.379348 10.710143 36 H 6.048346 4.892944 4.047940 2.562491 9.713029 37 H 10.054409 8.032045 8.076292 3.348298 7.734670 38 H 11.853193 9.949982 9.785371 4.090180 5.634100 39 H 13.958146 12.179165 11.879115 5.838688 3.489160 40 H 12.516022 11.288038 10.588497 4.859936 3.492937 41 H 10.093400 8.813118 8.148606 2.472999 5.652677 42 H 3.932063 3.306639 2.066921 4.959694 12.149499 43 H 4.155089 2.788913 2.084426 5.109007 12.443523 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615562 1.517726 0.000000 15 C 4.686846 4.132750 2.686098 1.563381 0.000000 16 C 5.084478 5.053715 3.897171 2.591248 1.483585 17 C 5.847895 5.775391 4.999214 3.828873 2.455606 18 C 6.439371 5.931836 5.313708 4.368638 2.813880 19 C 5.895251 5.007902 4.508552 3.878460 2.422868 20 C 4.925103 3.926903 3.180542 2.682216 1.473386 21 C 5.491763 4.803321 2.599232 1.472408 1.580950 22 C 6.619235 6.183608 3.883942 2.623134 2.681556 23 C 8.507468 8.410336 6.087211 4.796354 4.887139 24 C 8.804582 8.387379 6.040894 4.837710 4.725724 25 C 10.205469 9.659036 7.320156 6.190958 5.956590 26 C 11.289886 10.874750 8.486780 7.335914 7.195358 27 C 12.582512 12.067851 9.693369 8.585899 8.363919 28 C 12.895332 12.180142 9.884490 8.852862 8.488335 29 C 11.965410 11.114252 8.908438 7.936703 7.474139 30 C 10.600764 9.810967 7.582511 6.567889 6.143268 31 C 14.292707 13.517296 11.244693 10.247857 9.844496 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079565 2.879458 4.061532 4.428818 34 H 5.126844 5.450693 4.160450 2.760789 2.222188 35 H 7.508978 6.985548 6.339664 5.355440 3.795521 36 H 5.968712 4.908460 2.759576 2.182834 2.211310 37 H 9.279250 9.333673 7.032227 5.738466 5.863269 38 H 11.217922 10.984775 8.575624 7.390831 7.389218 39 H 13.433979 13.003525 10.601058 9.479395 9.313292 40 H 12.393769 11.396974 9.300598 8.416585 7.856920 41 H 9.925064 9.005146 6.882748 5.942484 5.413610 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900789 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640671 3.723981 4.034375 3.615485 2.644891 22 C 3.105659 4.125764 4.617395 4.556169 3.865313 23 C 4.750412 5.575493 6.279829 6.589988 6.129373 24 C 4.831548 5.532046 5.924141 6.115335 5.739773 25 C 6.072910 6.588066 6.783635 7.001589 6.786417 26 C 7.186115 7.701048 8.006883 8.321086 8.112611 27 C 8.377354 8.780984 8.950155 9.268021 9.160114 28 C 8.614279 8.901233 8.841547 9.081848 9.078198 29 C 7.718770 7.966610 7.758187 7.896293 7.921140 30 C 6.409067 6.761164 6.653639 6.767127 6.689001 31 C 9.972593 10.183870 10.038385 10.283377 10.352318 32 H 5.621808 6.317619 7.038474 6.644146 5.774744 33 H 5.519305 6.145092 6.051974 4.955763 3.927658 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480369 4.375908 4.345905 3.672898 2.713336 37 H 5.576508 6.345847 7.138288 7.554677 7.138183 38 H 7.280661 7.885917 8.374859 8.740775 8.453085 39 H 9.261332 9.674486 9.915117 10.283283 10.167952 40 H 8.182036 8.328610 7.933726 7.997200 8.113860 41 H 5.817753 6.132863 5.871377 5.859790 5.799004 42 H 4.297554 5.239021 5.254833 4.244340 2.943749 43 H 4.685358 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213379 4.271899 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421229 30 C 5.125492 4.133102 3.767884 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319299 7.334489 9.050979 9.470186 10.900879 33 H 5.016721 6.466795 8.799946 8.614409 9.790484 34 H 2.972919 3.099930 4.335898 4.720454 6.054365 35 H 4.843409 5.226930 6.636048 6.188674 6.854065 36 H 1.085254 2.125796 4.475724 3.903578 4.937001 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288765 4.841723 2.741824 2.737994 2.161347 39 H 8.219628 6.866916 5.077290 4.655015 3.405061 40 H 6.945130 6.153843 5.890046 4.632145 3.404443 41 H 4.471617 3.735334 4.030226 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216420 7.363220 43 H 3.069492 4.100688 6.082482 6.126104 7.404699 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926450 13.246252 13.629269 12.750263 11.375226 33 H 11.061278 12.185222 12.180847 11.044583 9.796902 34 H 7.023952 8.288273 8.698327 7.945559 6.617005 35 H 8.030787 8.851976 8.650750 7.577623 6.605707 36 H 6.242940 7.309328 7.307134 6.232010 4.945362 37 H 2.926786 4.257242 5.286565 5.303302 4.303147 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608565 9.725881 9.766386 8.692748 7.427743 43 H 8.476832 9.696899 9.971569 9.082849 7.770748 31 32 33 34 35 31 C 0.000000 32 H 15.040169 0.000000 33 H 13.469716 4.162744 0.000000 34 H 10.087991 5.528107 6.065100 0.000000 35 H 9.758315 8.079751 7.050451 4.189702 0.000000 36 H 8.624445 6.893188 4.890314 3.982095 5.083996 37 H 6.627247 9.743398 9.777978 5.035202 7.434771 38 H 4.584660 11.783579 11.266719 6.958216 8.471093 39 H 2.673483 14.059860 13.158240 9.092031 9.804559 40 H 2.675253 13.221500 11.231830 8.530806 7.677443 41 H 4.599849 10.745032 8.923159 6.177817 5.855942 42 H 11.072874 5.192954 2.573867 4.775424 6.225499 43 H 11.332245 4.806733 3.537303 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584402 2.284649 0.000000 39 H 8.301345 4.713439 2.456808 0.000000 40 H 6.560942 6.321021 4.954261 4.298536 0.000000 41 H 4.160461 4.771176 4.292827 4.954337 2.479759 42 H 2.499285 7.500279 8.826219 10.684102 8.967524 43 H 3.207751 6.965525 8.488093 10.552120 9.535277 41 42 43 41 H 0.000000 42 H 6.627399 0.000000 43 H 7.165603 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237904 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9897952300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9557117078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000044 -0.000029 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2002. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2783 1331. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2128 392. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001143 -0.000000177 0.000000121 2 9 -0.000000407 -0.000001926 -0.000000016 3 9 -0.000001142 0.000000657 -0.000000161 4 8 0.000000851 0.000000389 0.000000138 5 1 0.000001112 0.000000344 0.000000009 6 7 0.000000061 0.000001119 0.000000076 7 7 0.000000713 0.000000704 0.000000023 8 7 0.000000288 0.000001211 -0.000000031 9 7 0.000000057 -0.000000036 0.000000218 10 7 -0.000000740 -0.000000830 -0.000000077 11 6 0.000000459 0.000000973 0.000000021 12 6 -0.000000257 0.000001608 -0.000000149 13 6 0.000000053 0.000001271 0.000000060 14 6 0.000000440 0.000000977 -0.000000051 15 6 -0.000000598 -0.000000336 -0.000000070 16 6 0.000000047 -0.000000686 0.000000001 17 6 -0.000000225 -0.000001265 -0.000000002 18 6 -0.000001364 -0.000001154 -0.000000166 19 6 -0.000001505 -0.000000313 -0.000000173 20 6 -0.000000679 0.000000002 -0.000000023 21 6 -0.000000034 0.000000431 0.000000099 22 6 0.000000442 0.000000043 -0.000000110 23 6 0.000001064 -0.000000336 0.000000232 24 6 0.000000496 -0.000000246 0.000000136 25 6 0.000000224 -0.000000416 0.000000031 26 6 0.000000743 -0.000000547 -0.000000036 27 6 0.000000452 -0.000000954 0.000000045 28 6 -0.000000240 -0.000000631 -0.000000158 29 6 -0.000000692 -0.000000282 -0.000000342 30 6 -0.000000544 -0.000000389 -0.000000082 31 6 -0.000000699 -0.000000573 0.000000277 32 1 0.000000970 0.000000662 0.000000122 33 1 -0.000000734 0.000001660 -0.000000160 34 1 0.000000537 -0.000000721 0.000000085 35 1 -0.000001511 -0.000001473 -0.000000134 36 1 -0.000000375 0.000000807 -0.000000067 37 1 0.000001520 -0.000000730 0.000000217 38 1 0.000001277 -0.000000680 0.000000216 39 1 0.000000803 -0.000000908 0.000000222 40 1 -0.000001349 -0.000000264 -0.000000138 41 1 -0.000000907 -0.000000101 -0.000000090 42 1 -0.000000347 0.000001485 -0.000000115 43 1 0.000000598 0.000001632 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000102 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 20 54 DE= 8.41D-11 DEPred=-7.90D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00091 0.00227 0.00343 0.00947 0.00956 Eigenvalues --- 0.01342 0.01562 0.01575 0.01614 0.01816 Eigenvalues --- 0.01859 0.01922 0.02006 0.02061 0.02093 Eigenvalues --- 0.02106 0.02151 0.02163 0.02196 0.02207 Eigenvalues --- 0.02212 0.02232 0.02248 0.02331 0.02383 Eigenvalues --- 0.02447 0.02517 0.02540 0.02614 0.02759 Eigenvalues --- 0.02923 0.03736 0.04485 0.05197 0.05378 Eigenvalues --- 0.05705 0.05847 0.06474 0.06523 0.07564 Eigenvalues --- 0.08040 0.08845 0.09252 0.10408 0.12065 Eigenvalues --- 0.12977 0.14879 0.15847 0.15936 0.15962 Eigenvalues --- 0.15999 0.16002 0.16009 0.16014 0.16120 Eigenvalues --- 0.16794 0.17356 0.18741 0.20364 0.21512 Eigenvalues --- 0.22019 0.22567 0.22810 0.22962 0.23779 Eigenvalues --- 0.23852 0.24092 0.24490 0.24633 0.24922 Eigenvalues --- 0.24990 0.25337 0.25982 0.27101 0.27761 Eigenvalues --- 0.29707 0.30365 0.30924 0.31700 0.33318 Eigenvalues --- 0.33573 0.33885 0.34348 0.34912 0.34995 Eigenvalues --- 0.35064 0.35250 0.35323 0.35391 0.35404 Eigenvalues --- 0.35426 0.35505 0.35640 0.35794 0.35969 Eigenvalues --- 0.36171 0.36525 0.36893 0.40183 0.42049 Eigenvalues --- 0.42540 0.45219 0.45791 0.45945 0.46574 Eigenvalues --- 0.47400 0.47906 0.48537 0.49197 0.50151 Eigenvalues --- 0.50446 0.51355 0.52179 0.54109 0.54287 Eigenvalues --- 0.55559 0.56687 0.57987 0.59183 0.60778 Eigenvalues --- 0.64847 0.67356 1.28440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.58829259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15224 0.84776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.290388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669562 5.269925 7.278493 2 9 0 -1.115083 8.032208 3.889967 3 9 0 3.891423 9.710673 3.949332 4 8 0 3.114484 5.648247 4.846610 5 1 0 3.310381 5.419890 3.916271 6 7 0 5.280765 7.424245 0.936313 7 7 0 4.419034 6.009507 2.463429 8 7 0 4.982845 7.078435 3.075647 9 7 0 2.048244 7.513491 8.466229 10 7 0 -0.476381 9.384217 15.405888 11 6 0 4.621247 6.267875 1.183418 12 6 0 5.485258 7.908083 2.148358 13 6 0 4.947658 7.189118 4.523465 14 6 0 3.542158 6.942822 5.040573 15 6 0 2.431924 8.037998 4.930421 16 6 0 1.069218 7.566263 4.581817 17 6 0 0.118719 8.445181 4.213983 18 6 0 0.358918 9.865681 4.401137 19 6 0 1.646238 10.254509 4.347272 20 6 0 2.669020 9.406419 4.438408 21 6 0 3.080890 7.565695 6.292470 22 6 0 2.302074 6.892506 7.351524 23 6 0 1.021379 5.485234 8.851889 24 6 0 1.322220 6.728948 9.333540 25 6 0 0.937314 7.281650 10.646636 26 6 0 0.399014 6.469717 11.652108 27 6 0 0.031731 7.005742 12.875785 28 6 0 0.204917 8.373573 13.114539 29 6 0 0.748770 9.193466 12.120324 30 6 0 1.110763 8.647284 10.898928 31 6 0 -0.171923 8.933115 14.382035 32 1 0 4.280340 5.596830 0.408728 33 1 0 5.976177 8.836682 2.397681 34 1 0 0.844812 6.509521 4.642407 35 1 0 -0.460528 10.489155 4.752863 36 1 0 3.714616 8.343861 6.705538 37 1 0 0.453310 4.697131 9.323785 38 1 0 0.273935 5.404854 11.488646 39 1 0 -0.383049 6.370458 13.650102 40 1 0 0.883637 10.252696 12.308034 41 1 0 1.533005 9.275200 10.123536 42 1 0 5.318220 8.173756 4.796100 43 1 0 5.597742 6.424138 4.956771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183297 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853942 4.948501 4.232262 0.000000 5 H 3.744238 5.139030 4.330072 0.977780 0.000000 6 N 7.609543 7.071107 4.029430 4.810131 4.096340 7 N 5.593874 6.062407 4.023048 2.740787 1.920289 8 N 5.649113 6.225554 2.980471 2.944915 2.500911 9 N 2.566653 5.587297 5.350446 4.209233 5.165102 10 N 9.358793 11.612593 12.265274 11.762233 12.730544 11 C 6.845312 6.583597 4.476135 4.009146 3.147370 12 C 6.916481 6.827379 3.005520 4.243583 3.747895 13 C 4.692483 6.153775 2.793475 2.416450 2.485866 14 C 3.363553 4.919405 2.995628 1.377117 1.907118 15 C 3.709025 3.696463 2.427038 2.486729 2.941883 16 C 3.592443 2.338148 3.600468 2.816383 3.173749 17 C 4.677455 1.340821 3.988083 4.147006 4.407689 18 C 5.578346 2.407404 3.564652 5.057503 5.358291 19 C 5.782619 3.573884 2.344135 4.860322 5.131148 20 C 5.116208 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857555 3.278443 2.401717 3.209902 22 C 1.743036 4.995824 4.694997 2.912522 3.871207 23 C 1.715247 5.972623 7.080011 4.522159 5.440967 24 C 2.544132 6.105032 6.669421 4.951026 5.917197 25 C 3.990941 7.101285 7.712378 6.406900 7.375324 26 C 4.709809 8.061309 9.057233 7.373153 8.331948 27 C 6.084836 9.116674 10.094327 8.707113 9.671472 28 C 6.770321 9.324788 9.968910 9.178869 10.147723 29 C 6.299632 8.518289 8.769771 8.430427 9.386598 30 C 4.982606 7.379584 7.560407 7.045543 8.000744 31 C 8.201849 10.572827 11.223041 10.607316 11.575897 32 H 7.356405 6.867362 5.441584 4.588753 3.643485 33 H 7.422333 7.291095 2.741839 4.934841 4.592064 34 H 3.027501 2.593440 4.473205 2.436165 2.791702 35 H 6.177091 2.685075 4.493459 6.018628 6.373154 36 H 3.736257 5.599157 3.081575 3.328980 4.061161 37 H 2.447566 6.565742 8.114244 5.294484 6.158445 38 H 4.437495 8.159184 9.405719 7.228042 8.158498 39 H 6.783935 9.927614 11.114543 9.500305 10.454304 40 H 7.123339 8.932486 8.899913 9.047125 9.983325 41 H 4.914788 6.885840 6.623637 6.595590 7.520147 42 H 5.282728 6.498346 2.261610 3.352193 3.519843 43 H 4.706719 6.984696 3.837678 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153010 0.000000 10 N 15.695694 14.242928 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341864 7.203073 14.611030 13 C 3.610250 2.432011 1.452469 4.904814 12.355799 14 C 4.483243 2.877787 2.440267 3.780551 11.381951 15 C 4.944238 3.761573 3.296687 3.595032 10.954722 16 C 5.571983 4.258207 4.221730 4.006237 11.083967 17 C 6.199367 5.243058 5.179143 4.761587 11.246984 18 C 6.495397 5.925313 5.559349 4.991152 11.046904 19 C 5.731912 5.409002 4.778852 4.963930 11.294065 20 C 4.797384 4.301407 3.553930 4.493537 11.409629 21 C 5.792053 4.344411 3.768661 2.407138 9.950657 22 C 7.092974 5.399508 5.050171 1.301007 8.877005 23 C 9.195568 7.254747 7.183069 2.305865 7.771760 24 C 9.309508 7.570091 7.258343 1.376535 6.867228 25 C 10.638433 8.983630 8.586471 2.458066 5.391642 26 C 11.814012 10.040129 9.743599 3.736208 4.832338 27 C 13.049080 11.342755 10.980051 4.875276 3.509521 28 C 13.227798 11.695886 11.193093 5.073892 2.595351 29 C 12.196361 10.810368 10.208180 4.226507 3.511739 30 C 10.869151 9.437171 8.868937 2.842954 4.834747 31 C 14.587526 13.102578 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577829 16.182876 33 H 2.148062 3.228302 2.130206 7.348930 14.530958 34 H 5.852310 4.215806 4.461134 4.132532 11.218821 35 H 7.544679 7.008487 6.639004 5.379368 10.710185 36 H 6.048344 4.892944 4.047940 2.562488 9.713027 37 H 10.054410 8.032048 8.076294 3.348298 7.734667 38 H 11.853186 9.949975 9.785359 4.090174 5.634100 39 H 13.958140 12.179160 11.879106 5.838686 3.489160 40 H 12.516025 11.288044 10.588503 4.859940 3.492936 41 H 10.093404 8.813124 8.148614 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149494 43 H 4.155090 2.788912 2.084426 5.109004 12.443515 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686844 4.132747 2.686099 1.563381 0.000000 16 C 5.084470 5.053708 3.897170 2.591247 1.483585 17 C 5.847884 5.775380 4.999212 3.828872 2.455605 18 C 6.439361 5.931826 5.313707 4.368638 2.813880 19 C 5.895244 5.007895 4.508552 3.878460 2.422868 20 C 4.925100 3.926899 3.180542 2.682216 1.473386 21 C 5.491762 4.803320 2.599232 1.472408 1.580950 22 C 6.619234 6.183607 3.883942 2.623135 2.681557 23 C 8.507469 8.410336 6.087211 4.796355 4.887142 24 C 8.804582 8.387377 6.040892 4.837710 4.725728 25 C 10.205469 9.659034 7.320153 6.190958 5.956595 26 C 11.289883 10.874743 8.486769 7.335910 7.195367 27 C 12.582510 12.067845 9.693359 8.585896 8.363928 28 C 12.895332 12.180140 9.884486 8.852861 8.488342 29 C 11.965412 11.114254 8.908442 7.936705 7.474143 30 C 10.600766 9.810969 7.582516 6.567892 6.143271 31 C 14.292707 13.517294 11.244689 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879609 5.460920 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126837 5.450687 4.160450 2.760789 2.222187 35 H 7.508967 6.985538 6.339664 5.355441 3.795521 36 H 5.968711 4.908458 2.759577 2.182833 2.211310 37 H 9.279252 9.333674 7.032228 5.738468 5.863271 38 H 11.217916 10.984763 8.575606 7.390823 7.389227 39 H 13.433976 13.003516 10.601044 9.479390 9.313302 40 H 12.393773 11.396979 9.300606 8.416590 7.856923 41 H 9.925067 9.005153 6.882760 5.942491 5.413609 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640673 3.723984 4.034378 3.615487 2.644890 22 C 3.105665 4.125772 4.617402 4.556173 3.865313 23 C 4.750420 5.575505 6.279838 6.589994 6.129374 24 C 4.831560 5.532064 5.924158 6.115345 5.739777 25 C 6.072926 6.588089 6.783658 7.001604 6.786423 26 C 7.186139 7.701086 8.006920 8.321109 8.112620 27 C 8.377378 8.781023 8.950194 9.268046 9.160124 28 C 8.614297 8.901261 8.841577 9.081867 9.078206 29 C 7.718780 7.966625 7.758203 7.896303 7.921145 30 C 6.409074 6.761175 6.653650 6.767135 6.689004 31 C 9.972611 10.183900 10.038416 10.283398 10.352327 32 H 5.621800 6.317606 7.038463 6.644140 5.774741 33 H 5.519299 6.145083 6.051964 4.955755 3.927653 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345907 3.672898 2.713333 37 H 5.576515 6.345857 7.138297 7.554682 7.138184 38 H 7.280690 7.885962 8.374902 8.740801 8.453094 39 H 9.261362 9.674533 9.915163 10.283313 10.167964 40 H 8.182040 8.328617 7.933734 7.997206 8.113863 41 H 5.817749 6.132859 5.871372 5.859787 5.799002 42 H 4.297555 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886938 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319298 7.334488 9.050980 9.470186 10.900880 33 H 5.016720 6.466793 8.799945 8.614407 9.790481 34 H 2.972921 3.099936 4.335906 4.720466 6.054379 35 H 4.843413 5.226938 6.636060 6.188695 6.854094 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288758 4.841718 2.741828 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945135 6.153846 5.890043 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216418 7.363216 43 H 3.069493 4.100688 6.082482 6.126100 7.404693 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246253 13.629270 12.750265 11.375227 33 H 11.061270 12.185214 12.180844 11.044585 9.796905 34 H 7.023976 8.288297 8.698344 7.945567 6.617010 35 H 8.030833 8.852025 8.650787 7.577644 6.605721 36 H 6.242931 7.309320 7.307131 6.232013 4.945366 37 H 2.926789 4.257243 5.286562 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608553 9.725869 9.766382 8.692752 7.427748 43 H 8.476814 9.696882 9.971561 9.082852 7.770753 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088008 5.528100 6.065095 0.000000 35 H 9.758355 8.079739 7.050441 4.189702 0.000000 36 H 8.624443 6.893187 4.890313 3.982096 5.083999 37 H 6.627244 9.743400 9.777978 5.035209 7.434781 38 H 4.584661 11.783577 11.266705 6.958245 8.471146 39 H 2.673483 14.059860 13.158229 9.092060 9.804618 40 H 2.675253 13.221503 11.231836 8.530809 7.677453 41 H 4.599849 10.745033 8.923167 6.177813 5.855936 42 H 11.072870 5.192954 2.573867 4.775424 6.225501 43 H 11.332237 4.806733 3.537305 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584389 2.284659 0.000000 39 H 8.301334 4.713442 2.456809 0.000000 40 H 6.560949 6.321014 4.954261 4.298536 0.000000 41 H 4.160472 4.771169 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826199 10.684086 8.967534 43 H 3.207754 6.965525 8.488065 10.552097 9.535287 41 42 43 41 H 0.000000 42 H 6.627413 0.000000 43 H 7.165619 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894190046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553354864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000031 0.000022 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1976 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001207 -0.000000244 0.000000161 2 9 -0.000000201 -0.000001866 0.000000055 3 9 -0.000001138 0.000000681 -0.000000189 4 8 0.000000961 0.000000347 0.000000097 5 1 0.000001069 0.000000414 0.000000152 6 7 -0.000000016 0.000001226 -0.000000062 7 7 0.000000761 0.000000910 0.000000097 8 7 0.000000196 0.000001185 -0.000000029 9 7 0.000000084 0.000000058 -0.000000030 10 7 -0.000000768 -0.000000833 -0.000000111 11 6 0.000000571 0.000000880 0.000000019 12 6 -0.000000259 0.000001405 -0.000000021 13 6 0.000000172 0.000001297 -0.000000056 14 6 0.000000280 0.000000540 -0.000000011 15 6 -0.000000161 0.000000012 0.000000008 16 6 -0.000000087 -0.000000738 0.000000005 17 6 -0.000000610 -0.000001218 -0.000000067 18 6 -0.000001162 -0.000001030 -0.000000121 19 6 -0.000001499 -0.000000543 -0.000000139 20 6 -0.000000976 0.000000209 -0.000000140 21 6 0.000000027 0.000000435 0.000000016 22 6 0.000000323 0.000000127 0.000000078 23 6 0.000001116 -0.000000508 0.000000144 24 6 0.000000500 -0.000000272 0.000000029 25 6 0.000000213 -0.000000397 0.000000059 26 6 0.000000624 -0.000000612 0.000000145 27 6 0.000000395 -0.000000738 0.000000047 28 6 -0.000000292 -0.000000630 -0.000000055 29 6 -0.000000721 -0.000000383 -0.000000084 30 6 -0.000000456 -0.000000248 -0.000000045 31 6 -0.000000596 -0.000000672 0.000000037 32 1 0.000000925 0.000000657 0.000000087 33 1 -0.000000715 0.000001687 -0.000000149 34 1 0.000000526 -0.000000862 0.000000090 35 1 -0.000001522 -0.000001511 -0.000000134 36 1 -0.000000388 0.000000787 -0.000000076 37 1 0.000001535 -0.000000721 0.000000216 38 1 0.000001192 -0.000000672 0.000000167 39 1 0.000000728 -0.000000870 0.000000118 40 1 -0.000001267 -0.000000309 -0.000000142 41 1 -0.000000801 -0.000000120 -0.000000099 42 1 -0.000000334 0.000001492 -0.000000088 43 1 0.000000565 0.000001648 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000026 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 20 55 DE= -1.03D-10 DEPred=-5.29D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00132 0.00233 0.00368 0.00814 0.00973 Eigenvalues --- 0.01337 0.01542 0.01575 0.01620 0.01817 Eigenvalues --- 0.01857 0.01926 0.01988 0.02056 0.02094 Eigenvalues --- 0.02107 0.02151 0.02163 0.02196 0.02206 Eigenvalues --- 0.02212 0.02232 0.02258 0.02323 0.02365 Eigenvalues --- 0.02414 0.02516 0.02537 0.02598 0.02754 Eigenvalues --- 0.02834 0.03745 0.04427 0.05188 0.05403 Eigenvalues --- 0.05702 0.05848 0.06446 0.06522 0.07573 Eigenvalues --- 0.07998 0.08793 0.09224 0.10490 0.12096 Eigenvalues --- 0.12938 0.14534 0.15817 0.15876 0.15965 Eigenvalues --- 0.15994 0.16002 0.16006 0.16013 0.16130 Eigenvalues --- 0.16716 0.17290 0.18711 0.20347 0.21603 Eigenvalues --- 0.22016 0.22563 0.22634 0.22929 0.23761 Eigenvalues --- 0.23856 0.24059 0.24486 0.24627 0.24922 Eigenvalues --- 0.24942 0.25148 0.25964 0.27050 0.27643 Eigenvalues --- 0.29742 0.30193 0.30937 0.31693 0.33251 Eigenvalues --- 0.33535 0.33639 0.34354 0.34767 0.34990 Eigenvalues --- 0.35064 0.35248 0.35307 0.35332 0.35400 Eigenvalues --- 0.35426 0.35502 0.35644 0.35790 0.35963 Eigenvalues --- 0.36095 0.36515 0.36921 0.40242 0.41997 Eigenvalues --- 0.42539 0.44619 0.45788 0.46040 0.46471 Eigenvalues --- 0.47329 0.47814 0.48601 0.49332 0.50071 Eigenvalues --- 0.50418 0.51468 0.52154 0.53768 0.54228 Eigenvalues --- 0.55314 0.56664 0.58016 0.59236 0.60891 Eigenvalues --- 0.64947 0.67191 1.28388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.46742575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84069 0.15931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 -0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 -0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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-0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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=-3.187812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669555 5.269928 7.278490 2 9 0 -1.115087 8.032203 3.889967 3 9 0 3.891415 9.710674 3.949324 4 8 0 3.114485 5.648248 4.846610 5 1 0 3.310386 5.419889 3.916272 6 7 0 5.280772 7.424242 0.936315 7 7 0 4.419043 6.009504 2.463432 8 7 0 4.982848 7.078436 3.075649 9 7 0 2.048242 7.513492 8.466228 10 7 0 -0.476370 9.384215 15.405892 11 6 0 4.621258 6.267869 1.183421 12 6 0 5.485259 7.908084 2.148359 13 6 0 4.947657 7.189122 4.523467 14 6 0 3.542156 6.942824 5.040572 15 6 0 2.431921 8.037998 4.930418 16 6 0 1.069216 7.566261 4.581814 17 6 0 0.118715 8.445178 4.213983 18 6 0 0.358912 9.865678 4.401139 19 6 0 1.646231 10.254508 4.347272 20 6 0 2.669015 9.406419 4.438405 21 6 0 3.080886 7.565697 6.292468 22 6 0 2.302070 6.892508 7.351522 23 6 0 1.021374 5.485236 8.851886 24 6 0 1.322216 6.728949 9.333538 25 6 0 0.937313 7.281651 10.646635 26 6 0 0.399006 6.469719 11.652105 27 6 0 0.031726 7.005743 12.875783 28 6 0 0.204922 8.373573 13.114541 29 6 0 0.748782 9.193464 12.120329 30 6 0 1.110771 8.647283 10.898932 31 6 0 -0.171915 8.933114 14.382038 32 1 0 4.280356 5.596821 0.408732 33 1 0 5.976174 8.836686 2.397681 34 1 0 0.844812 6.509518 4.642401 35 1 0 -0.460534 10.489151 4.752869 36 1 0 3.714611 8.343865 6.705536 37 1 0 0.453304 4.697134 9.323781 38 1 0 0.273919 5.404857 11.488639 39 1 0 -0.383060 6.370460 13.650098 40 1 0 0.883657 10.252692 12.308041 41 1 0 1.533020 9.275197 10.123542 42 1 0 5.318215 8.173762 4.796100 43 1 0 5.597743 6.424145 4.956776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183289 0.000000 3 F 5.978314 5.280706 0.000000 4 O 2.853943 4.948503 4.232263 0.000000 5 H 3.744239 5.139036 4.330072 0.977780 0.000000 6 N 7.609543 7.071117 4.029430 4.810131 4.096339 7 N 5.593875 6.062418 4.023050 2.740787 1.920289 8 N 5.649114 6.225560 2.980472 2.944914 2.500911 9 N 2.566653 5.587296 5.350450 4.209233 5.165102 10 N 9.358793 11.612598 12.265279 11.762233 12.730544 11 C 6.845313 6.583610 4.476136 4.009146 3.147369 12 C 6.916481 6.827384 3.005519 4.243582 3.747894 13 C 4.692484 6.153777 2.793476 2.416450 2.485865 14 C 3.363554 4.919406 2.995630 1.377117 1.907118 15 C 3.709023 3.696463 2.427039 2.486728 2.941884 16 C 3.592438 2.338148 3.600467 2.816383 3.173752 17 C 4.677448 1.340821 3.988082 4.147007 4.407694 18 C 5.578338 2.407405 3.564652 5.057504 5.358296 19 C 5.782613 3.573883 2.344135 4.860322 5.131151 20 C 5.116206 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857554 3.278446 2.401717 3.209902 22 C 1.743036 4.995821 4.695001 2.912522 3.871208 23 C 1.715247 5.972616 7.080013 4.522160 5.440968 24 C 2.544133 6.105030 6.669425 4.951027 5.917198 25 C 3.990941 7.101284 7.712383 6.406900 7.375325 26 C 4.709809 8.061304 9.057237 7.373154 8.331949 27 C 6.084836 9.116671 10.094331 8.707113 9.671473 28 C 6.770321 9.324791 9.968915 9.178869 10.147724 29 C 6.299632 8.518297 8.769776 8.430426 9.386598 30 C 4.982606 7.379591 7.560412 7.045543 8.000744 31 C 8.201850 10.572832 11.223047 10.607316 11.575898 32 H 7.356406 6.867379 5.441586 4.588753 3.643485 33 H 7.422333 7.291097 2.741837 4.934841 4.592063 34 H 3.027499 2.593440 4.473203 2.436166 2.791704 35 H 6.177081 2.685076 4.493459 6.018628 6.373158 36 H 3.736257 5.599156 3.081580 3.328980 4.061161 37 H 2.447566 6.565735 8.114246 5.294485 6.158446 38 H 4.437495 8.159173 9.405723 7.228043 8.158499 39 H 6.783936 9.927608 11.114548 9.500306 10.454305 40 H 7.123339 8.932498 8.899918 9.047124 9.983325 41 H 4.914788 6.885852 6.623642 6.595589 7.520148 42 H 5.282730 6.498346 2.261612 3.352193 3.519842 43 H 4.706722 6.984698 3.837680 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695695 14.242929 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203073 14.611029 13 C 3.610250 2.432011 1.452469 4.904813 12.355795 14 C 4.483243 2.877789 2.440268 3.780551 11.381951 15 C 4.944240 3.761577 3.296689 3.595034 10.954725 16 C 5.571987 4.258213 4.221732 4.006238 11.083973 17 C 6.199375 5.243068 5.179149 4.761586 11.246988 18 C 6.495408 5.925323 5.559355 4.991149 11.046904 19 C 5.731921 5.409011 4.778857 4.963928 11.294066 20 C 4.797389 4.301413 3.553932 4.493539 11.409632 21 C 5.792054 4.344413 3.768662 2.407137 9.950657 22 C 7.092974 5.399509 5.050171 1.301007 8.877004 23 C 9.195569 7.254748 7.183069 2.305865 7.771761 24 C 9.309509 7.570092 7.258343 1.376535 6.867229 25 C 10.638434 8.983630 8.586471 2.458066 5.391642 26 C 11.814013 10.040130 9.743600 3.736208 4.832338 27 C 13.049081 11.342756 10.980051 4.875277 3.509521 28 C 13.227799 11.695886 11.193092 5.073892 2.595351 29 C 12.196362 10.810369 10.208178 4.226506 3.511739 30 C 10.869152 9.437171 8.868935 2.842953 4.834747 31 C 14.587527 13.102578 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228302 2.130206 7.348929 14.530956 34 H 5.852310 4.215810 4.461135 4.132537 11.218830 35 H 7.544690 7.008497 6.639010 5.379362 10.710183 36 H 6.048345 4.892946 4.047940 2.562487 9.713024 37 H 10.054410 8.032048 8.076295 3.348298 7.734668 38 H 11.853187 9.949976 9.785361 4.090176 5.634100 39 H 13.958142 12.179161 11.879106 5.838686 3.489160 40 H 12.516026 11.288044 10.588500 4.859939 3.492936 41 H 10.093405 8.813125 8.148612 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149490 43 H 4.155090 2.788911 2.084426 5.109000 12.443507 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686847 4.132748 2.686098 1.563381 0.000000 16 C 5.084477 5.053710 3.897171 2.591248 1.483585 17 C 5.847895 5.775385 4.999214 3.828873 2.455606 18 C 6.439374 5.931832 5.313708 4.368638 2.813880 19 C 5.895254 5.007900 4.508552 3.878459 2.422867 20 C 4.925106 3.926901 3.180543 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681557 23 C 8.507470 8.410336 6.087211 4.796356 4.887141 24 C 8.804583 8.387377 6.040891 4.837710 4.725729 25 C 10.205470 9.659034 7.320151 6.190958 5.956597 26 C 11.289885 10.874744 8.486769 7.335911 7.195367 27 C 12.582512 12.067845 9.693358 8.585896 8.363929 28 C 12.895334 12.180139 9.884483 8.852861 8.488345 29 C 11.965414 11.114252 8.908437 7.936704 7.474147 30 C 10.600768 9.810968 7.582511 6.567891 6.143274 31 C 14.292709 13.517293 11.244685 10.247857 9.844507 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126839 5.450687 4.160450 2.760790 2.222188 35 H 7.508981 6.985545 6.339664 5.355440 3.795520 36 H 5.968712 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333674 7.032228 5.738468 5.863270 38 H 11.217918 10.984765 8.575608 7.390825 7.389226 39 H 13.433977 13.003517 10.601044 9.479391 9.313303 40 H 12.393775 11.396977 9.300600 8.416588 7.856928 41 H 9.925069 9.005151 6.882753 5.942489 5.413614 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034375 3.615484 2.644890 22 C 3.105664 4.125769 4.617398 4.556170 3.865313 23 C 4.750418 5.575499 6.279831 6.589988 6.129373 24 C 4.831561 5.532061 5.924153 6.115341 5.739777 25 C 6.072928 6.588089 6.783655 7.001601 6.786424 26 C 7.186139 7.701081 8.006913 8.321104 8.112620 27 C 8.377379 8.781020 8.950188 9.268042 9.160125 28 C 8.614301 8.901263 8.841576 9.081866 9.078208 29 C 7.718786 7.966631 7.758206 7.896305 7.921148 30 C 6.409080 6.761181 6.653653 6.767136 6.689007 31 C 9.972616 10.183903 10.038416 10.283398 10.352330 32 H 5.621808 6.317621 7.038478 6.644152 5.774749 33 H 5.519299 6.145085 6.051968 4.955758 3.927653 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345904 3.672896 2.713333 37 H 5.576513 6.345851 7.138289 7.554676 7.138182 38 H 7.280687 7.885953 8.374892 8.740794 8.453093 39 H 9.261361 9.674528 9.915155 10.283307 10.167964 40 H 8.182049 8.328627 7.933741 7.997210 8.113868 41 H 5.817759 6.132868 5.871379 5.859792 5.799007 42 H 4.297554 5.239020 5.254833 4.244340 2.943748 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727408 6.625283 5.707725 4.232133 32 H 6.319300 7.334490 9.050981 9.470188 10.900883 33 H 5.016719 6.466793 8.799945 8.614406 9.790480 34 H 2.972922 3.099938 4.335907 4.720469 6.054385 35 H 4.843408 5.226931 6.636049 6.188687 6.854087 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288759 4.841719 2.741827 2.737994 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890043 4.632145 3.404443 41 H 4.471622 3.735336 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216417 7.363215 43 H 3.069492 4.100687 6.082482 6.126098 7.404688 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926452 13.246255 13.629273 12.750268 11.375231 33 H 11.061270 12.185214 12.180842 11.044582 9.796902 34 H 7.023978 8.288301 8.698351 7.945577 6.617020 35 H 8.030821 8.852015 8.650783 7.577645 6.605722 36 H 6.242932 7.309320 7.307129 6.232009 4.945362 37 H 2.926789 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608553 9.725869 9.766379 8.692747 7.427743 43 H 8.476813 9.696879 9.971555 9.082843 7.770744 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088016 5.528104 6.065093 0.000000 35 H 9.758352 8.079756 7.050445 4.189702 0.000000 36 H 8.624440 6.893189 4.890313 3.982097 5.083994 37 H 6.627245 9.743401 9.777978 5.035210 7.434769 38 H 4.584661 11.783579 11.266707 6.958245 8.471131 39 H 2.673483 14.059862 13.158230 9.092063 9.804605 40 H 2.675254 13.221507 11.231832 8.530820 7.677459 41 H 4.599849 10.745037 8.923163 6.177824 5.855942 42 H 11.072866 5.192954 2.573867 4.775423 6.225499 43 H 11.332230 4.806732 3.537305 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584391 2.284658 0.000000 39 H 8.301335 4.713442 2.456809 0.000000 40 H 6.560944 6.321016 4.954261 4.298536 0.000000 41 H 4.160466 4.771170 4.292826 4.954337 2.479759 42 H 2.499286 7.500281 8.826202 10.684087 8.967526 43 H 3.207752 6.965526 8.488067 10.552095 9.535275 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165608 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892489408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551654281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1196 250. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001229 -0.000000218 0.000000158 2 9 -0.000000314 -0.000001897 0.000000017 3 9 -0.000001148 0.000000703 -0.000000138 4 8 0.000000958 0.000000349 0.000000109 5 1 0.000001069 0.000000382 0.000000101 6 7 -0.000000021 0.000001216 -0.000000026 7 7 0.000000701 0.000000858 0.000000060 8 7 0.000000220 0.000001199 -0.000000009 9 7 0.000000028 0.000000050 0.000000017 10 7 -0.000000816 -0.000000783 -0.000000026 11 6 0.000000568 0.000000938 0.000000045 12 6 -0.000000206 0.000001404 -0.000000118 13 6 0.000000167 0.000001283 0.000000006 14 6 0.000000296 0.000000659 0.000000037 15 6 -0.000000349 0.000000019 -0.000000100 16 6 0.000000029 -0.000000728 0.000000050 17 6 -0.000000435 -0.000001227 0.000000002 18 6 -0.000001251 -0.000001163 -0.000000120 19 6 -0.000001363 -0.000000347 -0.000000179 20 6 -0.000000985 0.000000009 -0.000000124 21 6 0.000000018 0.000000412 0.000000007 22 6 0.000000398 0.000000076 0.000000005 23 6 0.000001129 -0.000000451 0.000000182 24 6 0.000000472 -0.000000285 0.000000091 25 6 0.000000231 -0.000000394 0.000000042 26 6 0.000000686 -0.000000597 0.000000107 27 6 0.000000424 -0.000000637 0.000000112 28 6 -0.000000323 -0.000000576 0.000000037 29 6 -0.000000797 -0.000000427 -0.000000039 30 6 -0.000000502 -0.000000276 -0.000000035 31 6 -0.000000493 -0.000000811 -0.000000241 32 1 0.000000900 0.000000689 0.000000104 33 1 -0.000000718 0.000001657 -0.000000150 34 1 0.000000518 -0.000000786 0.000000105 35 1 -0.000001543 -0.000001481 -0.000000165 36 1 -0.000000396 0.000000783 -0.000000080 37 1 0.000001533 -0.000000725 0.000000220 38 1 0.000001236 -0.000000686 0.000000181 39 1 0.000000776 -0.000000877 0.000000116 40 1 -0.000001316 -0.000000325 -0.000000174 41 1 -0.000000843 -0.000000114 -0.000000104 42 1 -0.000000340 0.000001482 -0.000000098 43 1 0.000000571 0.000001643 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000048 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 20 56 DE= 2.36D-11 DEPred=-3.19D-12 R=-7.42D+00 Trust test=-7.42D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00195 0.00302 0.00863 0.00954 Eigenvalues --- 0.01345 0.01555 0.01575 0.01604 0.01817 Eigenvalues --- 0.01858 0.01923 0.02006 0.02058 0.02094 Eigenvalues --- 0.02107 0.02151 0.02163 0.02196 0.02206 Eigenvalues --- 0.02212 0.02232 0.02253 0.02324 0.02372 Eigenvalues --- 0.02436 0.02516 0.02541 0.02606 0.02716 Eigenvalues --- 0.02849 0.03747 0.04478 0.05190 0.05385 Eigenvalues --- 0.05704 0.05836 0.06446 0.06525 0.07588 Eigenvalues --- 0.08042 0.08799 0.09245 0.10365 0.12032 Eigenvalues --- 0.12923 0.14703 0.15818 0.15867 0.15965 Eigenvalues --- 0.15995 0.16002 0.16005 0.16013 0.16120 Eigenvalues --- 0.16730 0.17250 0.18747 0.20323 0.21538 Eigenvalues --- 0.22013 0.22555 0.22713 0.22925 0.23752 Eigenvalues --- 0.23841 0.24033 0.24485 0.24615 0.24924 Eigenvalues --- 0.24986 0.25273 0.25976 0.26961 0.27676 Eigenvalues --- 0.29683 0.30143 0.30942 0.31666 0.33244 Eigenvalues --- 0.33500 0.33708 0.34343 0.34771 0.34951 Eigenvalues --- 0.35049 0.35250 0.35312 0.35354 0.35399 Eigenvalues --- 0.35426 0.35499 0.35642 0.35786 0.35969 Eigenvalues --- 0.36119 0.36521 0.36946 0.40277 0.41999 Eigenvalues --- 0.42534 0.44094 0.45784 0.46017 0.46492 Eigenvalues --- 0.47346 0.47886 0.48490 0.49375 0.50103 Eigenvalues --- 0.50389 0.51431 0.52186 0.53783 0.54241 Eigenvalues --- 0.55432 0.56728 0.57980 0.59213 0.60875 Eigenvalues --- 0.65016 0.67282 1.28394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.19563948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33489 0.66511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000011 0.000004 NO Predicted change in Energy=-8.208197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669573 5.269920 7.278497 2 9 0 -1.115083 8.032207 3.889980 3 9 0 3.891423 9.710672 3.949332 4 8 0 3.114486 5.648246 4.846609 5 1 0 3.310380 5.419890 3.916269 6 7 0 5.280760 7.424249 0.936309 7 7 0 4.419028 6.009510 2.463424 8 7 0 4.982843 7.078436 3.075643 9 7 0 2.048248 7.513489 8.466229 10 7 0 -0.476394 9.384223 15.405879 11 6 0 4.621239 6.267880 1.183413 12 6 0 5.485256 7.908085 2.148354 13 6 0 4.947659 7.189116 4.523462 14 6 0 3.542160 6.942820 5.040572 15 6 0 2.431927 8.037996 4.930424 16 6 0 1.069220 7.566262 4.581824 17 6 0 0.118720 8.445180 4.213993 18 6 0 0.358919 9.865680 4.401146 19 6 0 1.646239 10.254508 4.347278 20 6 0 2.669021 9.406418 4.438411 21 6 0 3.080896 7.565692 6.292471 22 6 0 2.302080 6.892503 7.351525 23 6 0 1.021388 5.485229 8.851892 24 6 0 1.322224 6.728945 9.333541 25 6 0 0.937316 7.281650 10.646635 26 6 0 0.399010 6.469718 11.652106 27 6 0 0.031723 7.005746 12.875781 28 6 0 0.204911 8.373576 13.114534 29 6 0 0.748770 9.193467 12.120321 30 6 0 1.110766 8.647284 10.898927 31 6 0 -0.171933 8.933120 14.382028 32 1 0 4.280328 5.596837 0.408724 33 1 0 5.976178 8.836682 2.397678 34 1 0 0.844814 6.509520 4.642414 35 1 0 -0.460525 10.489154 4.752876 36 1 0 3.714623 8.343858 6.705538 37 1 0 0.453321 4.697126 9.323789 38 1 0 0.273928 5.404856 11.488644 39 1 0 -0.383062 6.370463 13.650097 40 1 0 0.883639 10.252697 12.308030 41 1 0 1.533013 9.275197 10.123536 42 1 0 5.318222 8.173754 4.796097 43 1 0 5.597745 6.424136 4.956765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978314 5.280707 0.000000 4 O 2.853942 4.948501 4.232262 0.000000 5 H 3.744238 5.139029 4.330071 0.977780 0.000000 6 N 7.609543 7.071109 4.029428 4.810132 4.096341 7 N 5.593874 6.062405 4.023044 2.740787 1.920290 8 N 5.649113 6.225555 2.980469 2.944915 2.500912 9 N 2.566653 5.587289 5.350446 4.209234 5.165102 10 N 9.358793 11.612572 12.265271 11.762234 12.730544 11 C 6.845313 6.583596 4.476131 4.009146 3.147370 12 C 6.916482 6.827382 3.005519 4.243584 3.747896 13 C 4.692482 6.153775 2.793475 2.416450 2.485866 14 C 3.363553 4.919405 2.995629 1.377117 1.907117 15 C 3.709026 3.696463 2.427038 2.486729 2.941883 16 C 3.592445 2.338147 3.600468 2.816383 3.173748 17 C 4.677458 1.340821 3.988083 4.147006 4.407688 18 C 5.578348 2.407404 3.564652 5.057503 5.358290 19 C 5.782621 3.573884 2.344135 4.860322 5.131147 20 C 5.116209 4.063087 1.351309 3.806431 4.071410 21 C 2.869608 4.857555 3.278444 2.401717 3.209901 22 C 1.743036 4.995821 4.694998 2.912522 3.871207 23 C 1.715247 5.972619 7.080011 4.522159 5.440967 24 C 2.544133 6.105024 6.669421 4.951027 5.917197 25 C 3.990941 7.101272 7.712377 6.406901 7.375324 26 C 4.709809 8.061293 9.057232 7.373155 8.331950 27 C 6.084836 9.116656 10.094325 8.707114 9.671473 28 C 6.770321 9.324770 9.968908 9.178869 10.147723 29 C 6.299632 8.518274 8.769768 8.430427 9.386597 30 C 4.982606 7.379571 7.560405 7.045543 8.000743 31 C 8.201849 10.572808 11.223039 10.607317 11.575897 32 H 7.356406 6.867360 5.441580 4.588754 3.643486 33 H 7.422333 7.291099 2.741841 4.934842 4.592066 34 H 3.027503 2.593440 4.473205 2.436165 2.791701 35 H 6.177094 2.685075 4.493459 6.018628 6.373153 36 H 3.736256 5.599157 3.081576 3.328980 4.061161 37 H 2.447566 6.565740 8.114245 5.294484 6.158445 38 H 4.437495 8.159168 9.405719 7.228045 8.158500 39 H 6.783936 9.927594 11.114542 9.500307 10.454305 40 H 7.123339 8.932471 8.899910 9.047124 9.983324 41 H 4.914788 6.885831 6.623634 6.595589 7.520146 42 H 5.282727 6.498346 2.261611 3.352193 3.519843 43 H 4.706717 6.984696 3.837678 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153011 0.000000 10 N 15.695693 14.242928 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426471 12 C 1.320973 2.200158 1.341864 7.203074 14.611031 13 C 3.610250 2.432011 1.452469 4.904816 12.355803 14 C 4.483244 2.877787 2.440267 3.780551 11.381952 15 C 4.944238 3.761571 3.296687 3.595029 10.954717 16 C 5.571984 4.258205 4.221730 4.006231 11.083956 17 C 6.199368 5.243055 5.179143 4.761580 11.246968 18 C 6.495398 5.925309 5.559349 4.991145 11.046886 19 C 5.731912 5.408999 4.778851 4.963926 11.294053 20 C 4.797383 4.301404 3.553929 4.493535 11.409623 21 C 5.792053 4.344410 3.768661 2.407138 9.950657 22 C 7.092974 5.399507 5.050171 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771760 24 C 9.309508 7.570091 7.258344 1.376535 6.867228 25 C 10.638433 8.983630 8.586472 2.458066 5.391642 26 C 11.814013 10.040130 9.743602 3.736208 4.832338 27 C 13.049081 11.342756 10.980054 4.875277 3.509521 28 C 13.227797 11.695886 11.193094 5.073892 2.595351 29 C 12.196359 10.810367 10.208180 4.226506 3.511739 30 C 10.869150 9.437169 8.868937 2.842953 4.834747 31 C 14.587526 13.102578 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182873 33 H 2.148062 3.228302 2.130206 7.348931 14.530960 34 H 5.852312 4.215805 4.461135 4.132527 11.218810 35 H 7.544679 7.008483 6.639004 5.379360 10.710163 36 H 6.048344 4.892944 4.047940 2.562489 9.713028 37 H 10.054411 8.032047 8.076294 3.348298 7.734667 38 H 11.853188 9.949977 9.785363 4.090176 5.634100 39 H 13.958142 12.179162 11.879109 5.838686 3.489160 40 H 12.516023 11.288041 10.588502 4.859939 3.492936 41 H 10.093401 8.813121 8.148612 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959693 12.149498 43 H 4.155090 2.788913 2.084426 5.109007 12.443523 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615561 1.517726 0.000000 15 C 4.686842 4.132748 2.686099 1.563381 0.000000 16 C 5.084469 5.053710 3.897170 2.591247 1.483585 17 C 5.847882 5.775382 4.999212 3.828872 2.455606 18 C 6.439358 5.931827 5.313707 4.368638 2.813880 19 C 5.895241 5.007895 4.508552 3.878460 2.422868 20 C 4.925097 3.926900 3.180542 2.682216 1.473386 21 C 5.491762 4.803320 2.599232 1.472408 1.580950 22 C 6.619234 6.183608 3.883943 2.623135 2.681557 23 C 8.507469 8.410337 6.087212 4.796355 4.887141 24 C 8.804581 8.387378 6.040894 4.837710 4.725726 25 C 10.205468 9.659035 7.320155 6.190958 5.956592 26 C 11.289884 10.874746 8.486773 7.335912 7.195363 27 C 12.582510 12.067847 9.693363 8.585897 8.363923 28 C 12.895331 12.180141 9.884490 8.852862 8.488337 29 C 11.965410 11.114253 8.908444 7.936705 7.474138 30 C 10.600764 9.810969 7.582517 6.567892 6.143267 31 C 14.292706 13.517295 11.244692 10.247857 9.844498 32 H 1.080122 3.133693 4.462259 4.879609 5.460918 33 H 3.147863 1.079564 2.879458 4.061532 4.428817 34 H 5.126837 5.450690 4.160450 2.760789 2.222187 35 H 7.508964 6.985540 6.339664 5.355441 3.795521 36 H 5.968710 4.908458 2.759577 2.182834 2.211310 37 H 9.279252 9.333675 7.032228 5.738468 5.863271 38 H 11.217918 10.984767 8.575611 7.390826 7.389224 39 H 13.433977 13.003519 10.601049 9.479392 9.313298 40 H 12.393769 11.396978 9.300607 8.416589 7.856918 41 H 9.925064 9.005151 6.882759 5.942489 5.413605 42 H 4.143624 2.666275 1.086811 2.174709 2.892607 43 H 3.900790 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723984 4.034378 3.615487 2.644891 22 C 3.105663 4.125770 4.617401 4.556173 3.865313 23 C 4.750418 5.575502 6.279837 6.589993 6.129374 24 C 4.831555 5.532057 5.924152 6.115341 5.739774 25 C 6.072918 6.588079 6.783648 7.001597 6.786419 26 C 7.186131 7.701074 8.006908 8.321101 8.112616 27 C 8.377369 8.781009 8.950180 9.268036 9.160119 28 C 8.614287 8.901247 8.841562 9.081856 9.078200 29 C 7.718771 7.966613 7.758190 7.896294 7.921139 30 C 6.409066 6.761165 6.653640 6.767127 6.688999 31 C 9.972601 10.183885 10.038400 10.283386 10.352321 32 H 5.621799 6.317604 7.038459 6.644135 5.774738 33 H 5.519302 6.145087 6.051968 4.955758 3.927655 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345907 3.672899 2.713334 37 H 5.576513 6.345855 7.138295 7.554681 7.138183 38 H 7.280682 7.885950 8.374891 8.740794 8.453091 39 H 9.261351 9.674518 9.915148 10.283302 10.167958 40 H 8.182031 8.328605 7.933721 7.997196 8.113857 41 H 5.817743 6.132851 5.871364 5.859781 5.798998 42 H 4.297555 5.239021 5.254834 4.244342 2.943750 43 H 4.685357 5.886938 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727408 6.625283 5.707724 4.232133 32 H 6.319297 7.334488 9.050980 9.470185 10.900879 33 H 5.016720 6.466794 8.799946 8.614408 9.790482 34 H 2.972920 3.099934 4.335903 4.720460 6.054372 35 H 4.843412 5.226937 6.636058 6.188687 6.854082 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288759 4.841719 2.741827 2.737993 2.161346 39 H 8.219625 6.866914 5.077291 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471622 3.735337 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216419 7.363219 43 H 3.069494 4.100689 6.082483 6.126104 7.404698 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246252 13.629268 12.750262 11.375224 33 H 11.061273 12.185217 12.180845 11.044586 9.796905 34 H 7.023967 8.288287 8.698334 7.945558 6.617003 35 H 8.030818 8.852007 8.650769 7.577628 6.605709 36 H 6.242934 7.309323 7.307133 6.232014 4.945367 37 H 2.926789 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608557 9.725874 9.766385 8.692754 7.427749 43 H 8.476822 9.696890 9.971568 9.082857 7.770757 31 32 33 34 35 31 C 0.000000 32 H 15.040168 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.087998 5.528099 6.065098 0.000000 35 H 9.758335 8.079735 7.050445 4.189702 0.000000 36 H 8.624445 6.893187 4.890313 3.982096 5.083999 37 H 6.627245 9.743400 9.777979 5.035207 7.434779 38 H 4.584661 11.783579 11.266709 6.958237 8.471132 39 H 2.673483 14.059860 13.158233 9.092050 9.804598 40 H 2.675253 13.221499 11.231836 8.530801 7.677437 41 H 4.599849 10.745029 8.923166 6.177807 5.855926 42 H 11.072873 5.192954 2.573867 4.775424 6.225502 43 H 11.332245 4.806734 3.537303 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584392 2.284658 0.000000 39 H 8.301337 4.713442 2.456809 0.000000 40 H 6.560949 6.321015 4.954261 4.298536 0.000000 41 H 4.160472 4.771170 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826204 10.684091 8.967535 43 H 3.207754 6.965526 8.488074 10.552106 9.535291 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165621 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237903 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896870743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9556035495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000013 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2167 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001166 -0.000000218 0.000000119 2 9 -0.000000291 -0.000001887 0.000000006 3 9 -0.000001132 0.000000704 -0.000000188 4 8 0.000000962 0.000000363 0.000000148 5 1 0.000001092 0.000000385 0.000000092 6 7 -0.000000006 0.000001201 -0.000000002 7 7 0.000000771 0.000000817 0.000000037 8 7 0.000000177 0.000001245 0.000000017 9 7 0.000000095 -0.000000002 0.000000088 10 7 -0.000000738 -0.000000830 -0.000000055 11 6 0.000000645 0.000000859 0.000000040 12 6 -0.000000307 0.000001468 -0.000000126 13 6 0.000000127 0.000001283 -0.000000017 14 6 0.000000276 0.000000640 -0.000000003 15 6 -0.000000281 -0.000000061 -0.000000035 16 6 -0.000000057 -0.000000695 0.000000010 17 6 -0.000000430 -0.000001288 0.000000003 18 6 -0.000001225 -0.000001031 -0.000000118 19 6 -0.000001476 -0.000000471 -0.000000147 20 6 -0.000000935 0.000000117 -0.000000115 21 6 0.000000012 0.000000429 -0.000000001 22 6 0.000000342 0.000000099 0.000000013 23 6 0.000001092 -0.000000406 0.000000162 24 6 0.000000490 -0.000000268 0.000000091 25 6 0.000000209 -0.000000398 0.000000022 26 6 0.000000658 -0.000000578 0.000000046 27 6 0.000000394 -0.000000789 0.000000054 28 6 -0.000000266 -0.000000614 -0.000000047 29 6 -0.000000681 -0.000000366 -0.000000149 30 6 -0.000000486 -0.000000321 -0.000000058 31 6 -0.000000630 -0.000000660 0.000000043 32 1 0.000000952 0.000000657 0.000000103 33 1 -0.000000744 0.000001681 -0.000000146 34 1 0.000000530 -0.000000811 0.000000073 35 1 -0.000001529 -0.000001498 -0.000000136 36 1 -0.000000383 0.000000797 -0.000000071 37 1 0.000001529 -0.000000723 0.000000215 38 1 0.000001192 -0.000000672 0.000000176 39 1 0.000000738 -0.000000882 0.000000145 40 1 -0.000001267 -0.000000301 -0.000000132 41 1 -0.000000821 -0.000000119 -0.000000086 42 1 -0.000000336 0.000001504 -0.000000087 43 1 0.000000573 0.000001644 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000681 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 0.000000059 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 20 57 DE= -1.82D-12 DEPred=-8.21D-12 R= 2.22D-01 Trust test= 2.22D-01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00231 0.00398 0.00829 0.00997 Eigenvalues --- 0.01336 0.01541 0.01561 0.01606 0.01817 Eigenvalues --- 0.01857 0.01924 0.01981 0.02059 0.02093 Eigenvalues --- 0.02107 0.02151 0.02163 0.02196 0.02208 Eigenvalues --- 0.02212 0.02235 0.02258 0.02329 0.02368 Eigenvalues --- 0.02424 0.02516 0.02538 0.02606 0.02738 Eigenvalues --- 0.02819 0.03756 0.04481 0.05191 0.05385 Eigenvalues --- 0.05704 0.05845 0.06463 0.06521 0.07594 Eigenvalues --- 0.08028 0.08786 0.09239 0.10344 0.12022 Eigenvalues --- 0.12911 0.14804 0.15836 0.15886 0.15968 Eigenvalues --- 0.15994 0.16002 0.16006 0.16013 0.16117 Eigenvalues --- 0.16779 0.17297 0.18723 0.20325 0.21492 Eigenvalues --- 0.22019 0.22552 0.22746 0.22938 0.23765 Eigenvalues --- 0.23851 0.24109 0.24493 0.24610 0.24929 Eigenvalues --- 0.24989 0.25332 0.25977 0.26875 0.27705 Eigenvalues --- 0.29715 0.30218 0.30969 0.31588 0.33293 Eigenvalues --- 0.33516 0.33749 0.34345 0.34854 0.34953 Eigenvalues --- 0.35059 0.35247 0.35317 0.35364 0.35399 Eigenvalues --- 0.35426 0.35498 0.35645 0.35785 0.35968 Eigenvalues --- 0.36128 0.36540 0.36978 0.40239 0.42023 Eigenvalues --- 0.42540 0.44266 0.45786 0.46022 0.46513 Eigenvalues --- 0.47390 0.47876 0.48542 0.49167 0.50129 Eigenvalues --- 0.50353 0.51370 0.52215 0.53839 0.54238 Eigenvalues --- 0.55511 0.56713 0.58038 0.59324 0.60928 Eigenvalues --- 0.65020 0.67316 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.54593526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70788506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A26 2.03320 0.00000 0.00000 0.00000 0.00000 2.03320 A27 2.16502 -0.00000 0.00000 0.00000 0.00000 2.16502 A28 1.94406 -0.00000 0.00000 -0.00000 -0.00000 1.94406 A29 2.07658 0.00000 0.00000 -0.00000 -0.00000 2.07658 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A32 2.08046 -0.00000 0.00000 -0.00000 -0.00000 2.08046 A33 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A34 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A35 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A36 2.07897 0.00000 0.00000 -0.00000 -0.00000 2.07897 A37 2.02138 -0.00000 0.00000 -0.00000 -0.00000 2.02137 A38 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A39 2.17457 0.00000 0.00000 0.00000 0.00000 2.17457 A40 2.15061 0.00000 0.00000 0.00000 0.00000 2.15061 A41 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 A42 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A43 2.08370 -0.00000 0.00000 -0.00000 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0.00002 0.00002 -2.00776 D59 -0.21183 -0.00000 0.00000 0.00001 0.00001 -0.21183 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00001 -0.00001 -0.05912 D63 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82558 D68 0.51322 0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 -0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 -0.00000 0.00000 -0.00001 -0.00001 -0.25979 D75 -0.08777 -0.00000 0.00000 -0.00003 -0.00003 -0.08781 D76 3.03934 -0.00000 0.00000 -0.00003 -0.00003 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-0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.852929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669512 5.269949 7.278471 2 9 0 -1.115097 8.032192 3.889937 3 9 0 3.891394 9.710683 3.949304 4 8 0 3.114484 5.648255 4.846613 5 1 0 3.310403 5.419888 3.916281 6 7 0 5.280802 7.424222 0.936328 7 7 0 4.419085 6.009485 2.463453 8 7 0 4.982860 7.078437 3.075663 9 7 0 2.048226 7.513501 8.466224 10 7 0 -0.476306 9.384190 15.405925 11 6 0 4.621310 6.267838 1.183441 12 6 0 5.485265 7.908084 2.148368 13 6 0 4.947650 7.189139 4.523479 14 6 0 3.542146 6.942835 5.040571 15 6 0 2.431907 8.038001 4.930402 16 6 0 1.069205 7.566259 4.581791 17 6 0 0.118701 8.445172 4.213959 18 6 0 0.358890 9.865673 4.401119 19 6 0 1.646208 10.254507 4.347255 20 6 0 2.668996 9.406424 4.438388 21 6 0 3.080862 7.565711 6.292461 22 6 0 2.302043 6.892522 7.351512 23 6 0 1.021338 5.485253 8.851871 24 6 0 1.322196 6.728959 9.333531 25 6 0 0.937307 7.281654 10.646635 26 6 0 0.398992 6.469720 11.652099 27 6 0 0.031729 7.005739 12.875786 28 6 0 0.204951 8.373562 13.114557 29 6 0 0.748819 9.193455 12.120350 30 6 0 1.110791 8.647280 10.898945 31 6 0 -0.171867 8.933096 14.382063 32 1 0 4.280432 5.596772 0.408757 33 1 0 5.976158 8.836699 2.397685 34 1 0 0.844807 6.509514 4.642371 35 1 0 -0.460559 10.489141 4.752850 36 1 0 3.714580 8.343884 6.705531 37 1 0 0.453263 4.697152 9.323763 38 1 0 0.273884 5.404863 11.488623 39 1 0 -0.383064 6.370454 13.650096 40 1 0 0.883714 10.252678 12.308074 41 1 0 1.533045 9.275195 10.123559 42 1 0 5.318197 8.173785 4.796106 43 1 0 5.597738 6.424173 4.956804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183262 0.000000 3 F 5.978314 5.280702 0.000000 4 O 2.853944 4.948509 4.232265 0.000000 5 H 3.744239 5.139055 4.330077 0.977780 0.000000 6 N 7.609539 7.071136 4.029440 4.810126 4.096334 7 N 5.593878 6.062456 4.023068 2.740788 1.920289 8 N 5.649115 6.225575 2.980481 2.944913 2.500907 9 N 2.566653 5.587312 5.350462 4.209232 5.165103 10 N 9.358794 11.612663 12.265299 11.762230 12.730545 11 C 6.845311 6.583649 4.476154 4.009144 3.147366 12 C 6.916479 6.827389 3.005521 4.243577 3.747888 13 C 4.692490 6.153781 2.793481 2.416451 2.485864 14 C 3.363555 4.919408 2.995633 1.377117 1.907118 15 C 3.709015 3.696464 2.427039 2.486728 2.941890 16 C 3.592422 2.338148 3.600465 2.816387 3.173764 17 C 4.677423 1.340821 3.988079 4.147012 4.407711 18 C 5.578312 2.407405 3.564652 5.057506 5.358311 19 C 5.782594 3.573882 2.344135 4.860324 5.131162 20 C 5.116196 4.063086 1.351309 3.806433 4.071421 21 C 2.869608 4.857551 3.278452 2.401717 3.209903 22 C 1.743036 4.995818 4.695006 2.912521 3.871208 23 C 1.715247 5.972608 7.080017 4.522159 5.440969 24 C 2.544133 6.105042 6.669435 4.951026 5.917198 25 C 3.990941 7.101313 7.712396 6.406899 7.375325 26 C 4.709809 8.061324 9.057249 7.373151 8.331947 27 C 6.084836 9.116704 10.094346 8.707110 9.671471 28 C 6.770322 9.324842 9.968933 9.178866 10.147724 29 C 6.299633 8.518358 8.769795 8.430425 9.386601 30 C 4.982607 7.379642 7.560429 7.045543 8.000747 31 C 8.201850 10.572892 11.223065 10.607314 11.575899 32 H 7.356405 6.867432 5.441607 4.588752 3.643483 33 H 7.422330 7.291087 2.741826 4.934835 4.592056 34 H 3.027488 2.593440 4.473200 2.436168 2.791712 35 H 6.177049 2.685077 4.493459 6.018629 6.373172 36 H 3.736260 5.599152 3.081589 3.328979 4.061161 37 H 2.447565 6.565723 8.114249 5.294485 6.158446 38 H 4.437495 8.159177 9.405732 7.228040 8.158495 39 H 6.783936 9.927636 11.114561 9.500302 10.454302 40 H 7.123340 8.932572 8.899940 9.047124 9.983330 41 H 4.914789 6.885911 6.623661 6.595590 7.520153 42 H 5.282736 6.498344 2.261613 3.352193 3.519841 43 H 4.706732 6.984704 3.837683 2.603985 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626937 6.153008 0.000000 10 N 15.695700 14.242931 13.680437 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823769 15.426484 12 C 1.320973 2.200158 1.341864 7.203071 14.611024 13 C 3.610250 2.432010 1.452469 4.904805 12.355775 14 C 4.483243 2.877794 2.440268 3.780550 11.381948 15 C 4.944245 3.761595 3.296693 3.595045 10.954748 16 C 5.571994 4.258239 4.221740 4.006255 11.084014 17 C 6.199395 5.243105 5.179163 4.761599 11.247039 18 C 6.495435 5.925362 5.559372 4.991156 11.046951 19 C 5.731947 5.409045 4.778872 4.963933 11.294100 20 C 4.797403 4.301438 3.553943 4.493548 11.409658 21 C 5.792056 4.344420 3.768663 2.407137 9.950656 22 C 7.092975 5.399513 5.050171 1.301007 8.877004 23 C 9.195567 7.254750 7.183069 2.305865 7.771762 24 C 9.309510 7.570095 7.258341 1.376535 6.867229 25 C 10.638437 8.983633 8.586467 2.458066 5.391642 26 C 11.814013 10.040129 9.743595 3.736209 4.832338 27 C 13.049082 11.342755 10.980045 4.875277 3.509521 28 C 13.227803 11.695889 11.193086 5.073891 2.595351 29 C 12.196369 10.810374 10.208172 4.226505 3.511739 30 C 10.869159 9.437177 8.868931 2.842952 4.834747 31 C 14.587532 13.102581 12.563664 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577841 16.182897 33 H 2.148062 3.228302 2.130206 7.348923 14.530945 34 H 5.852307 4.215825 4.461135 4.132560 11.218877 35 H 7.544719 7.008536 6.639026 5.379366 10.710237 36 H 6.048350 4.892951 4.047942 2.562481 9.713013 37 H 10.054407 8.032049 8.076294 3.348298 7.734670 38 H 11.853184 9.949973 9.785357 4.090176 5.634100 39 H 13.958141 12.179159 11.879100 5.838686 3.489160 40 H 12.516036 11.288051 10.588495 4.859937 3.492937 41 H 10.093414 8.813134 8.148608 2.473002 5.652677 42 H 3.932064 3.306640 2.066921 4.959682 12.149469 43 H 4.155090 2.788905 2.084425 5.108982 12.443466 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061732 3.615557 1.517726 0.000000 15 C 4.686863 4.132745 2.686097 1.563380 0.000000 16 C 5.084499 5.053709 3.897173 2.591249 1.483586 17 C 5.847932 5.775391 4.999217 3.828874 2.455606 18 C 6.439417 5.931843 5.313711 4.368638 2.813880 19 C 5.895293 5.007910 4.508553 3.878458 2.422866 20 C 4.925132 3.926905 3.180544 2.682216 1.473387 21 C 5.491770 4.803319 2.599231 1.472408 1.580950 22 C 6.619239 6.183605 3.883940 2.623135 2.681559 23 C 8.507471 8.410333 6.087211 4.796356 4.887141 24 C 8.804587 8.387374 6.040885 4.837709 4.725738 25 C 10.205476 9.659031 7.320140 6.190956 5.956611 26 C 11.289886 10.874740 8.486759 7.335909 7.195378 27 C 12.582515 12.067840 9.693346 8.585894 8.363943 28 C 12.895342 12.180135 9.884467 8.852859 8.488364 29 C 11.965426 11.114249 8.908419 7.936703 7.474170 30 C 10.600779 9.810965 7.582496 6.567890 6.143295 31 C 14.292718 13.517288 11.244667 10.247854 9.844528 32 H 1.080122 3.133693 4.462258 4.879616 5.460945 33 H 3.147863 1.079564 2.879459 4.061524 4.428802 34 H 5.126849 5.450678 4.160450 2.760791 2.222188 35 H 7.509026 6.985556 6.339664 5.355438 3.795519 36 H 5.968719 4.908460 2.759574 2.182834 2.211311 37 H 9.279252 9.333671 7.032229 5.738469 5.863269 38 H 11.217915 10.984761 8.575603 7.390824 7.389232 39 H 13.433978 13.003512 10.601033 9.479389 9.313315 40 H 12.393790 11.396974 9.300579 8.416586 7.856954 41 H 9.925084 9.005149 6.882736 5.942488 5.413639 42 H 4.143626 2.666275 1.086811 2.174709 2.892601 43 H 3.900785 3.178357 1.093416 2.121671 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723979 4.034368 3.615478 2.644890 22 C 3.105666 4.125765 4.617389 4.556162 3.865313 23 C 4.750417 5.575491 6.279817 6.589978 6.129371 24 C 4.831574 5.532070 5.924155 6.115343 5.739783 25 C 6.072951 6.588111 6.783671 7.001613 6.786437 26 C 7.186156 7.701097 8.006923 8.321112 8.112630 27 C 8.377404 8.781046 8.950208 9.268056 9.160139 28 C 8.614336 8.901304 8.841611 9.081892 9.078229 29 C 7.718827 7.966680 7.758250 7.896337 7.921173 30 C 6.409117 6.761222 6.653689 6.767163 6.689029 31 C 9.972655 10.183950 10.038459 10.283428 10.352353 32 H 5.621838 6.317670 7.038534 6.644200 5.774781 33 H 5.519286 6.145075 6.051961 4.955751 3.927643 34 H 1.082004 2.111288 3.399723 3.841134 3.429483 35 H 3.303435 2.191747 1.088082 2.158246 3.326450 36 H 3.480371 4.375904 4.345895 3.672888 2.713333 37 H 5.576509 6.345839 7.138272 7.554663 7.138179 38 H 7.280694 7.885956 8.374889 8.740793 8.453098 39 H 9.261382 9.674549 9.915171 10.283319 10.167976 40 H 8.182097 8.328686 7.933797 7.997251 8.113897 41 H 5.817801 6.132918 5.871424 5.859825 5.799033 42 H 4.297552 5.239018 5.254828 4.244334 2.943744 43 H 4.685361 5.886943 6.292713 5.536930 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213379 4.271898 2.796292 29 C 6.484772 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825625 7.727407 6.625284 5.707725 4.232133 32 H 6.319308 7.334496 9.050983 9.470195 10.900892 33 H 5.016715 6.466788 8.799940 8.614400 9.790473 34 H 2.972926 3.099947 4.335915 4.720491 6.054415 35 H 4.843398 5.226918 6.636029 6.188685 6.854101 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219624 6.866914 5.077292 4.655015 3.405061 40 H 6.945131 6.153845 5.890045 4.632145 3.404444 41 H 4.471621 3.735336 4.030224 2.674308 2.145395 42 H 2.759438 4.155589 6.491566 6.216412 7.363205 43 H 3.069487 4.100681 6.082479 6.126083 7.404665 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926456 13.246262 13.629287 12.750288 11.375248 33 H 11.061264 12.185206 12.180833 11.044572 9.796893 34 H 7.024003 8.288332 8.698392 7.945623 6.617062 35 H 8.030829 8.852035 8.650822 7.577695 6.605761 36 H 6.242928 7.309314 7.307119 6.231996 4.945351 37 H 2.926789 4.257244 5.286565 5.303300 4.303145 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725858 9.766362 8.692727 7.427726 43 H 8.476793 9.696853 9.971520 9.082805 7.770711 31 32 33 34 35 31 C 0.000000 32 H 15.040190 0.000000 33 H 13.469701 4.162744 0.000000 34 H 10.088061 5.528119 6.065077 0.000000 35 H 9.758400 8.079815 7.050439 4.189703 0.000000 36 H 8.624430 6.893197 4.890311 3.982102 5.083982 37 H 6.627247 9.743401 9.777974 5.035215 7.434746 38 H 4.584661 11.783577 11.266703 6.958260 8.471123 39 H 2.673483 14.059866 13.158222 9.092090 9.804620 40 H 2.675254 13.221531 11.231821 8.530872 7.677525 41 H 4.599849 10.745060 8.923154 6.177871 5.855992 42 H 11.072847 5.192955 2.573867 4.775421 6.225493 43 H 11.332191 4.806726 3.537312 4.764085 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584391 2.284656 0.000000 39 H 8.301330 4.713442 2.456809 0.000000 40 H 6.560929 6.321018 4.954261 4.298536 0.000000 41 H 4.160451 4.771172 4.292826 4.954337 2.479759 42 H 2.499285 7.500282 8.826200 10.684078 8.967502 43 H 3.207744 6.965526 8.488055 10.552071 9.535232 41 42 43 41 H 0.000000 42 H 6.627386 0.000000 43 H 7.165572 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237880 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9881259946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9540425149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000043 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2309. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3335 1229. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001243 -0.000000141 0.000000218 2 9 -0.000000294 -0.000001917 0.000000039 3 9 -0.000001217 0.000000664 -0.000000109 4 8 0.000000827 0.000000407 0.000000161 5 1 0.000001112 0.000000340 -0.000000018 6 7 0.000000023 0.000001123 0.000000032 7 7 0.000000752 0.000000901 0.000000167 8 7 0.000000153 0.000001106 -0.000000156 9 7 0.000000020 0.000000060 -0.000000045 10 7 -0.000000809 -0.000000795 -0.000000115 11 6 0.000000488 0.000001055 -0.000000037 12 6 -0.000000150 0.000001462 -0.000000025 13 6 0.000000204 0.000001250 0.000000029 14 6 0.000000488 0.000000641 0.000000040 15 6 -0.000000555 0.000000009 0.000000029 16 6 0.000000150 -0.000000784 -0.000000036 17 6 -0.000000543 -0.000001042 -0.000000065 18 6 -0.000001305 -0.000001354 -0.000000139 19 6 -0.000001265 -0.000000374 -0.000000168 20 6 -0.000000851 0.000000140 -0.000000216 21 6 -0.000000058 0.000000472 0.000000086 22 6 0.000000523 0.000000028 -0.000000015 23 6 0.000001130 -0.000000514 0.000000282 24 6 0.000000443 -0.000000307 0.000000027 25 6 0.000000257 -0.000000398 0.000000068 26 6 0.000000643 -0.000000592 0.000000143 27 6 0.000000414 -0.000000705 0.000000063 28 6 -0.000000321 -0.000000598 -0.000000013 29 6 -0.000000759 -0.000000431 -0.000000088 30 6 -0.000000462 -0.000000249 -0.000000049 31 6 -0.000000540 -0.000000756 -0.000000039 32 1 0.000000887 0.000000679 0.000000082 33 1 -0.000000725 0.000001657 -0.000000196 34 1 0.000000491 -0.000000846 0.000000146 35 1 -0.000001550 -0.000001441 -0.000000134 36 1 -0.000000407 0.000000785 -0.000000082 37 1 0.000001517 -0.000000733 0.000000217 38 1 0.000001221 -0.000000696 0.000000160 39 1 0.000000752 -0.000000871 0.000000124 40 1 -0.000001315 -0.000000288 -0.000000160 41 1 -0.000000830 -0.000000108 -0.000000098 42 1 -0.000000342 0.000001489 -0.000000133 43 1 0.000000558 0.000001670 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000059 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 20 58 DE= 1.18D-11 DEPred=-2.85D-11 R=-4.14D-01 Trust test=-4.14D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00218 0.00316 0.00852 0.00969 Eigenvalues --- 0.01337 0.01555 0.01586 0.01607 0.01818 Eigenvalues --- 0.01858 0.01928 0.02010 0.02057 0.02095 Eigenvalues --- 0.02107 0.02151 0.02163 0.02196 0.02207 Eigenvalues --- 0.02212 0.02233 0.02255 0.02324 0.02372 Eigenvalues --- 0.02441 0.02516 0.02541 0.02607 0.02752 Eigenvalues --- 0.02854 0.03740 0.04525 0.05195 0.05377 Eigenvalues --- 0.05699 0.05851 0.06454 0.06528 0.07609 Eigenvalues --- 0.08043 0.08760 0.09245 0.10319 0.12053 Eigenvalues --- 0.12920 0.14620 0.15825 0.15878 0.15967 Eigenvalues --- 0.15995 0.16002 0.16007 0.16013 0.16115 Eigenvalues --- 0.16712 0.17276 0.18765 0.20311 0.21455 Eigenvalues --- 0.22016 0.22556 0.22703 0.22930 0.23743 Eigenvalues --- 0.23847 0.24055 0.24494 0.24615 0.24931 Eigenvalues --- 0.24967 0.25221 0.25971 0.26920 0.27721 Eigenvalues --- 0.29709 0.30252 0.30967 0.31640 0.33272 Eigenvalues --- 0.33537 0.33743 0.34343 0.34775 0.34962 Eigenvalues --- 0.35051 0.35249 0.35314 0.35348 0.35399 Eigenvalues --- 0.35426 0.35498 0.35647 0.35785 0.35973 Eigenvalues --- 0.36136 0.36529 0.36942 0.40226 0.42015 Eigenvalues --- 0.42539 0.44428 0.45785 0.46010 0.46492 Eigenvalues --- 0.47354 0.47896 0.48573 0.49300 0.50132 Eigenvalues --- 0.50363 0.51370 0.52213 0.53824 0.54253 Eigenvalues --- 0.55357 0.56754 0.57968 0.59298 0.60816 Eigenvalues --- 0.65034 0.67295 1.28405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.67677359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50155 0.49845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000019 0.000004 NO Predicted change in Energy=-2.086321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669532 5.269938 7.278481 2 9 0 -1.115089 8.032201 3.889944 3 9 0 3.891410 9.710677 3.949320 4 8 0 3.114482 5.648252 4.846611 5 1 0 3.310391 5.419889 3.916276 6 7 0 5.280786 7.424233 0.936322 7 7 0 4.419059 6.009496 2.463441 8 7 0 4.982853 7.078435 3.075656 9 7 0 2.048234 7.513496 8.466227 10 7 0 -0.476338 9.384202 15.405910 11 6 0 4.621279 6.267857 1.183430 12 6 0 5.485263 7.908083 2.148365 13 6 0 4.947653 7.189128 4.523474 14 6 0 3.542151 6.942829 5.040572 15 6 0 2.431915 8.038000 4.930411 16 6 0 1.069212 7.566262 4.581801 17 6 0 0.118711 8.445177 4.213966 18 6 0 0.358905 9.865677 4.401123 19 6 0 1.646224 10.254509 4.347261 20 6 0 2.669008 9.406421 4.438398 21 6 0 3.080874 7.565703 6.292465 22 6 0 2.302056 6.892515 7.351518 23 6 0 1.021354 5.485244 8.851879 24 6 0 1.322206 6.728954 9.333536 25 6 0 0.937310 7.281652 10.646636 26 6 0 0.399008 6.469717 11.652106 27 6 0 0.031736 7.005739 12.875789 28 6 0 0.204936 8.373567 13.114550 29 6 0 0.748791 9.193461 12.120337 30 6 0 1.110772 8.647283 10.898936 31 6 0 -0.171891 8.933104 14.382052 32 1 0 4.280387 5.596802 0.408743 33 1 0 5.976170 8.836689 2.397685 34 1 0 0.844809 6.509518 4.642387 35 1 0 -0.460543 10.489150 4.752850 36 1 0 3.714596 8.343873 6.705535 37 1 0 0.453281 4.697144 9.323773 38 1 0 0.273919 5.404857 11.488638 39 1 0 -0.383045 6.370453 13.650104 40 1 0 0.883668 10.252688 12.308053 41 1 0 1.533016 9.275199 10.123546 42 1 0 5.318208 8.173769 4.796105 43 1 0 5.597739 6.424154 4.956790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183280 0.000000 3 F 5.978313 5.280705 0.000000 4 O 2.853944 4.948504 4.232263 0.000000 5 H 3.744239 5.139040 4.330074 0.977780 0.000000 6 N 7.609542 7.071119 4.029435 4.810129 4.096337 7 N 5.593877 6.062429 4.023058 2.740788 1.920289 8 N 5.649115 6.225563 2.980476 2.944914 2.500909 9 N 2.566653 5.587309 5.350453 4.209233 5.165102 10 N 9.358793 11.612638 12.265287 11.762232 12.730545 11 C 6.845312 6.583620 4.476144 4.009145 3.147368 12 C 6.916481 6.827382 3.005520 4.243580 3.747891 13 C 4.692487 6.153777 2.793477 2.416451 2.485865 14 C 3.363555 4.919406 2.995630 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486728 2.941886 16 C 3.592432 2.338148 3.600466 2.816384 3.173755 17 C 4.677440 1.340821 3.988081 4.147008 4.407699 18 C 5.578329 2.407405 3.564652 5.057504 5.358300 19 C 5.782607 3.573883 2.344135 4.860322 5.131154 20 C 5.116202 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857554 3.278447 2.401717 3.209903 22 C 1.743036 4.995823 4.695001 2.912522 3.871208 23 C 1.715247 5.972619 7.080014 4.522160 5.440969 24 C 2.544132 6.105042 6.669427 4.951026 5.917198 25 C 3.990941 7.101306 7.712387 6.406900 7.375325 26 C 4.709808 8.061327 9.057241 7.373152 8.331948 27 C 6.084836 9.116701 10.094336 8.707111 9.671472 28 C 6.770321 9.324824 9.968921 9.178868 10.147724 29 C 6.299632 8.518329 8.769783 8.430427 9.386600 30 C 4.982606 7.379617 7.560418 7.045544 8.000746 31 C 8.201849 10.572869 11.223053 10.607315 11.575899 32 H 7.356406 6.867393 5.441595 4.588753 3.643484 33 H 7.422332 7.291090 2.741833 4.934838 4.592060 34 H 3.027495 2.593440 4.473203 2.436166 2.791706 35 H 6.177071 2.685076 4.493459 6.018628 6.373162 36 H 3.736258 5.599156 3.081580 3.328980 4.061161 37 H 2.447566 6.565736 8.114247 5.294486 6.158447 38 H 4.437495 8.159193 9.405725 7.228040 8.158496 39 H 6.783935 9.927639 11.114552 9.500303 10.454303 40 H 7.123339 8.932533 8.899927 9.047125 9.983328 41 H 4.914788 6.885876 6.623649 6.595591 7.520151 42 H 5.282733 6.498344 2.261611 3.352193 3.519842 43 H 4.706726 6.984699 3.837680 2.603983 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626934 6.153009 0.000000 10 N 15.695697 14.242929 13.680441 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426478 12 C 1.320973 2.200158 1.341864 7.203072 14.611027 13 C 3.610250 2.432010 1.452469 4.904809 12.355786 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944241 3.761584 3.296690 3.595039 10.954737 16 C 5.571988 4.258221 4.221734 4.006249 11.083995 17 C 6.199379 5.243079 5.179152 4.761597 11.247020 18 C 6.495414 5.925335 5.559359 4.991158 11.046936 19 C 5.731928 5.409022 4.778861 4.963934 11.294088 20 C 4.797393 4.301422 3.553936 4.493544 11.409646 21 C 5.792054 4.344415 3.768662 2.407137 9.950656 22 C 7.092975 5.399511 5.050171 1.301007 8.877004 23 C 9.195568 7.254749 7.183069 2.305865 7.771761 24 C 9.309509 7.570093 7.258342 1.376535 6.867229 25 C 10.638435 8.983631 8.586469 2.458066 5.391642 26 C 11.814012 10.040128 9.743596 3.736208 4.832338 27 C 13.049081 11.342754 10.980047 4.875276 3.509521 28 C 13.227801 11.695887 11.193089 5.073892 2.595351 29 C 12.196365 10.810372 10.208177 4.226506 3.511739 30 C 10.869156 9.437174 8.868935 2.842953 4.834747 31 C 14.587529 13.102579 12.563668 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182887 33 H 2.148062 3.228302 2.130206 7.348926 14.530951 34 H 5.852308 4.215814 4.461134 4.132548 11.218853 35 H 7.544697 7.008509 6.639014 5.379372 10.710222 36 H 6.048347 4.892948 4.047941 2.562484 9.713019 37 H 10.054410 8.032049 8.076295 3.348298 7.734668 38 H 11.853184 9.949973 9.785356 4.090174 5.634101 39 H 13.958140 12.179159 11.879101 5.838685 3.489160 40 H 12.516031 11.288048 10.588500 4.859939 3.492936 41 H 10.093410 8.813130 8.148613 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959686 12.149481 43 H 4.155090 2.788909 2.084426 5.108992 12.443488 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615559 1.517726 0.000000 15 C 4.686853 4.132747 2.686098 1.563381 0.000000 16 C 5.084483 5.053708 3.897171 2.591248 1.483585 17 C 5.847905 5.775384 4.999214 3.828873 2.455606 18 C 6.439386 5.931833 5.313709 4.368637 2.813880 19 C 5.895266 5.007901 4.508552 3.878459 2.422867 20 C 4.925115 3.926902 3.180543 2.682216 1.473387 21 C 5.491766 4.803320 2.599232 1.472408 1.580950 22 C 6.619237 6.183606 3.883941 2.623135 2.681559 23 C 8.507471 8.410335 6.087211 4.796356 4.887142 24 C 8.804585 8.387376 6.040888 4.837710 4.725734 25 C 10.205473 9.659032 7.320146 6.190957 5.956604 26 C 11.289885 10.874741 8.486762 7.335909 7.195374 27 C 12.582512 12.067842 9.693350 8.585895 8.363937 28 C 12.895337 12.180137 9.884476 8.852860 8.488355 29 C 11.965419 11.114252 8.908430 7.936704 7.474157 30 C 10.600773 9.810968 7.582506 6.567892 6.143284 31 C 14.292713 13.517291 11.244677 10.247856 9.844518 32 H 1.080122 3.133693 4.462259 4.879613 5.460932 33 H 3.147863 1.079564 2.879458 4.061528 4.428809 34 H 5.126842 5.450683 4.160450 2.760790 2.222188 35 H 7.508993 6.985546 6.339664 5.355439 3.795520 36 H 5.968715 4.908459 2.759576 2.182834 2.211310 37 H 9.279253 9.333673 7.032229 5.738469 5.863270 38 H 11.217915 10.984760 8.575601 7.390822 7.389231 39 H 13.433977 13.003513 10.601036 9.479389 9.313310 40 H 12.393782 11.396978 9.300594 8.416589 7.856940 41 H 9.925076 9.005152 6.882750 5.942491 5.413624 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900787 3.178356 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723983 4.034374 3.615483 2.644890 22 C 3.105667 4.125771 4.617398 4.556169 3.865314 23 C 4.750420 5.575501 6.279831 6.589988 6.129373 24 C 4.831570 5.532071 5.924161 6.115346 5.739781 25 C 6.072942 6.588106 6.783670 7.001612 6.786431 26 C 7.186153 7.701100 8.006929 8.321115 8.112627 27 C 8.377396 8.781043 8.950210 9.268057 9.160134 28 C 8.614320 8.901290 8.841602 9.081884 9.078219 29 C 7.718806 7.966658 7.758232 7.896324 7.921160 30 C 6.409097 6.761202 6.653673 6.767151 6.689017 31 C 9.972638 10.183933 10.038445 10.283418 10.352343 32 H 5.621817 6.317635 7.038495 6.644167 5.774760 33 H 5.519292 6.145078 6.051962 4.955753 3.927648 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375908 4.345902 3.672894 2.713333 37 H 5.576514 6.345851 7.138287 7.554674 7.138182 38 H 7.280698 7.885968 8.374904 8.740802 8.453098 39 H 9.261378 9.674551 9.915177 10.283322 10.167973 40 H 8.182070 8.328655 7.933769 7.997231 8.113882 41 H 5.817776 6.132889 5.871399 5.859806 5.799018 42 H 4.297553 5.239019 5.254831 4.244338 2.943747 43 H 4.685358 5.886940 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721802 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727408 6.625283 5.707724 4.232133 32 H 6.319303 7.334493 9.050983 9.470191 10.900887 33 H 5.016717 6.466791 8.799943 8.614404 9.790477 34 H 2.972924 3.099943 4.335912 4.720481 6.054400 35 H 4.843407 5.226931 6.636048 6.188695 6.854105 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216414 7.363210 43 H 3.069490 4.100684 6.082481 6.126091 7.404678 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926453 13.246258 13.629279 12.750277 11.375238 33 H 11.061266 12.185209 12.180838 11.044580 9.796900 34 H 7.023994 8.288319 8.698371 7.945597 6.617038 35 H 8.030841 8.852041 8.650814 7.577676 6.605746 36 H 6.242928 7.309315 7.307125 6.232005 4.945359 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608547 9.725861 9.766371 8.692740 7.427738 43 H 8.476800 9.696864 9.971539 9.082828 7.770732 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088038 5.528108 6.065086 0.000000 35 H 9.758388 8.079773 7.050439 4.189703 0.000000 36 H 8.624436 6.893192 4.890312 3.982099 5.083992 37 H 6.627245 9.743402 9.777977 5.035214 7.434766 38 H 4.584661 11.783578 11.266702 6.958258 8.471146 39 H 2.673483 14.059864 13.158224 9.092081 9.804631 40 H 2.675254 13.221518 11.231830 8.530842 7.677494 41 H 4.599849 10.745047 8.923162 6.177841 5.855965 42 H 11.072857 5.192954 2.573867 4.775423 6.225497 43 H 11.332212 4.806730 3.537308 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584387 2.284659 0.000000 39 H 8.301330 4.713443 2.456809 0.000000 40 H 6.560940 6.321015 4.954261 4.298536 0.000000 41 H 4.160464 4.771169 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826196 10.684079 8.967520 43 H 3.207749 6.965526 8.488055 10.552079 9.535261 41 42 43 41 H 0.000000 42 H 6.627402 0.000000 43 H 7.165598 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237889 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886568378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545733412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001180 -0.000000227 0.000000127 2 9 -0.000000338 -0.000001909 0.000000011 3 9 -0.000001079 0.000000739 -0.000000206 4 8 0.000000982 0.000000405 0.000000102 5 1 0.000001082 0.000000374 0.000000134 6 7 -0.000000031 0.000001182 -0.000000070 7 7 0.000000778 0.000000820 0.000000030 8 7 0.000000133 0.000001239 0.000000055 9 7 0.000000093 0.000000037 0.000000029 10 7 -0.000000778 -0.000000794 0.000000014 11 6 0.000000642 0.000000897 0.000000029 12 6 -0.000000259 0.000001441 -0.000000118 13 6 0.000000119 0.000001278 0.000000041 14 6 0.000000281 0.000000628 -0.000000010 15 6 -0.000000340 -0.000000111 -0.000000005 16 6 -0.000000006 -0.000000683 0.000000014 17 6 -0.000000321 -0.000001216 0.000000011 18 6 -0.000001257 -0.000001094 -0.000000083 19 6 -0.000001593 -0.000000338 -0.000000199 20 6 -0.000000938 -0.000000027 -0.000000056 21 6 0.000000001 0.000000433 -0.000000091 22 6 0.000000372 0.000000102 0.000000056 23 6 0.000001115 -0.000000490 0.000000152 24 6 0.000000495 -0.000000242 0.000000067 25 6 0.000000215 -0.000000386 0.000000040 26 6 0.000000610 -0.000000603 0.000000133 27 6 0.000000385 -0.000000535 0.000000105 28 6 -0.000000318 -0.000000527 0.000000097 29 6 -0.000000765 -0.000000499 0.000000086 30 6 -0.000000463 -0.000000248 0.000000001 31 6 -0.000000474 -0.000000870 -0.000000423 32 1 0.000000958 0.000000666 0.000000119 33 1 -0.000000748 0.000001705 -0.000000138 34 1 0.000000525 -0.000000775 0.000000079 35 1 -0.000001483 -0.000001525 -0.000000149 36 1 -0.000000400 0.000000794 -0.000000067 37 1 0.000001523 -0.000000735 0.000000217 38 1 0.000001155 -0.000000674 0.000000149 39 1 0.000000722 -0.000000866 0.000000072 40 1 -0.000001235 -0.000000368 -0.000000162 41 1 -0.000000781 -0.000000127 -0.000000096 42 1 -0.000000336 0.000001481 -0.000000101 43 1 0.000000579 0.000001644 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000682 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 0.000000077 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 20 59 DE= -1.23D-11 DEPred=-2.09D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00226 0.00478 0.00839 0.01035 Eigenvalues --- 0.01342 0.01553 0.01566 0.01625 0.01818 Eigenvalues --- 0.01858 0.01924 0.01988 0.02061 0.02094 Eigenvalues --- 0.02107 0.02151 0.02163 0.02196 0.02208 Eigenvalues --- 0.02212 0.02235 0.02266 0.02325 0.02373 Eigenvalues --- 0.02436 0.02518 0.02539 0.02607 0.02727 Eigenvalues --- 0.02833 0.03733 0.04554 0.05217 0.05374 Eigenvalues --- 0.05704 0.05843 0.06455 0.06522 0.07603 Eigenvalues --- 0.08029 0.08743 0.09240 0.10371 0.12064 Eigenvalues --- 0.12903 0.14712 0.15831 0.15882 0.15966 Eigenvalues --- 0.15995 0.16003 0.16006 0.16013 0.16114 Eigenvalues --- 0.16758 0.17287 0.18770 0.20304 0.21416 Eigenvalues --- 0.22016 0.22555 0.22736 0.22940 0.23760 Eigenvalues --- 0.23860 0.24115 0.24480 0.24608 0.24936 Eigenvalues --- 0.24972 0.25258 0.25971 0.26827 0.27710 Eigenvalues --- 0.29720 0.30231 0.30973 0.31601 0.33285 Eigenvalues --- 0.33461 0.33692 0.34345 0.34820 0.34960 Eigenvalues --- 0.35060 0.35247 0.35315 0.35347 0.35398 Eigenvalues --- 0.35426 0.35496 0.35646 0.35787 0.35972 Eigenvalues --- 0.36119 0.36531 0.36927 0.40296 0.42021 Eigenvalues --- 0.42539 0.44356 0.45786 0.45962 0.46500 Eigenvalues --- 0.47389 0.47867 0.48553 0.49075 0.50127 Eigenvalues --- 0.50361 0.51288 0.52202 0.53840 0.54234 Eigenvalues --- 0.55214 0.56720 0.57921 0.59116 0.60717 Eigenvalues --- 0.64937 0.67340 1.28412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.39518337D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13705080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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2.58369 R35 2.04099 0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 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0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.288747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669524 5.269946 7.278472 2 9 0 -1.115109 8.032169 3.889959 3 9 0 3.891372 9.710687 3.949287 4 8 0 3.114496 5.648255 4.846613 5 1 0 3.310415 5.419888 3.916282 6 7 0 5.280810 7.424223 0.936325 7 7 0 4.419096 6.009488 2.463453 8 7 0 4.982861 7.078446 3.075660 9 7 0 2.048227 7.513502 8.466221 10 7 0 -0.476299 9.384197 15.405922 11 6 0 4.621325 6.267836 1.183441 12 6 0 5.485265 7.908091 2.148364 13 6 0 4.947651 7.189153 4.523476 14 6 0 3.542148 6.942838 5.040569 15 6 0 2.431903 8.037998 4.930400 16 6 0 1.069202 7.566247 4.581796 17 6 0 0.118690 8.445155 4.213974 18 6 0 0.358872 9.865658 4.401135 19 6 0 1.646187 10.254499 4.347262 20 6 0 2.668980 9.406421 4.438384 21 6 0 3.080863 7.565714 6.292459 22 6 0 2.302047 6.892523 7.351511 23 6 0 1.021345 5.485250 8.851870 24 6 0 1.322198 6.728959 9.333529 25 6 0 0.937307 7.281655 10.646632 26 6 0 0.398946 6.469732 11.652080 27 6 0 0.031684 7.005751 12.875767 28 6 0 0.204954 8.373566 13.114555 29 6 0 0.748866 9.193448 12.120364 30 6 0 1.110835 8.647273 10.898958 31 6 0 -0.171862 8.933101 14.382061 32 1 0 4.280453 5.596764 0.408759 33 1 0 5.976152 8.836710 2.397678 34 1 0 0.844811 6.509501 4.642375 35 1 0 -0.460578 10.489120 4.752874 36 1 0 3.714577 8.343890 6.705528 37 1 0 0.453275 4.697147 9.323763 38 1 0 0.273798 5.404881 11.488592 39 1 0 -0.383145 6.370475 13.650064 40 1 0 0.883797 10.252665 12.308099 41 1 0 1.533124 9.275180 10.123585 42 1 0 5.318188 8.173803 4.796100 43 1 0 5.597745 6.424193 4.956804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183249 0.000000 3 F 5.978316 5.280700 0.000000 4 O 2.853945 4.948514 4.232267 0.000000 5 H 3.744240 5.139063 4.330076 0.977779 0.000000 6 N 7.609542 7.071162 4.029441 4.810128 4.096335 7 N 5.593878 6.062473 4.023067 2.740788 1.920290 8 N 5.649116 6.225585 2.980481 2.944912 2.500907 9 N 2.566653 5.587296 5.350468 4.209232 5.165103 10 N 9.358796 11.612642 12.265302 11.762231 12.730545 11 C 6.845314 6.583675 4.476155 4.009145 3.147367 12 C 6.916481 6.827407 3.005524 4.243578 3.747888 13 C 4.692491 6.153785 2.793484 2.416451 2.485865 14 C 3.363555 4.919409 2.995637 1.377117 1.907118 15 C 3.709013 3.696464 2.427040 2.486729 2.941890 16 C 3.592415 2.338148 3.600463 2.816389 3.173768 17 C 4.677412 1.340821 3.988078 4.147015 4.407718 18 C 5.578301 2.407405 3.564651 5.057509 5.358317 19 C 5.782587 3.573882 2.344135 4.860325 5.131166 20 C 5.116194 4.063086 1.351309 3.806435 4.071422 21 C 2.869608 4.857547 3.278458 2.401718 3.209904 22 C 1.743036 4.995807 4.695011 2.912522 3.871209 23 C 1.715247 5.972586 7.080020 4.522160 5.440969 24 C 2.544133 6.105020 6.669440 4.951027 5.917199 25 C 3.990942 7.101289 7.712401 6.406900 7.375326 26 C 4.709809 8.061271 9.057254 7.373155 8.331951 27 C 6.084837 9.116655 10.094350 8.707114 9.671474 28 C 6.770324 9.324820 9.968937 9.178868 10.147725 29 C 6.299635 8.518364 8.769799 8.430424 9.386600 30 C 4.982609 7.379651 7.560434 7.045541 8.000746 31 C 8.201852 10.572870 11.223069 10.607314 11.575899 32 H 7.356407 6.867463 5.441607 4.588754 3.643484 33 H 7.422331 7.291101 2.741830 4.934835 4.592057 34 H 3.027483 2.593441 4.473197 2.436170 2.791715 35 H 6.177035 2.685077 4.493459 6.018630 6.373177 36 H 3.736260 5.599148 3.081599 3.328980 4.061161 37 H 2.447565 6.565700 8.114252 5.294485 6.158445 38 H 4.437496 8.159101 9.405739 7.228048 8.158502 39 H 6.783936 9.927569 11.114566 9.500307 10.454306 40 H 7.123342 8.932598 8.899943 9.047120 9.983327 41 H 4.914791 6.885949 6.623666 6.595586 7.520150 42 H 5.282737 6.498343 2.261617 3.352194 3.519841 43 H 4.706735 6.984708 3.837687 2.603987 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194932 6.626938 6.153008 0.000000 10 N 15.695702 14.242930 13.680434 7.617885 0.000000 11 C 1.353964 1.321390 2.090046 7.823772 15.426485 12 C 1.320973 2.200158 1.341864 7.203073 14.611023 13 C 3.610250 2.432010 1.452469 4.904804 12.355771 14 C 4.483246 2.877795 2.440268 3.780550 11.381946 15 C 4.944252 3.761597 3.296693 3.595043 10.954746 16 C 5.572008 4.258247 4.221744 4.006249 11.084007 17 C 6.199417 5.243118 5.179172 4.761586 11.247022 18 C 6.495459 5.925375 5.559380 4.991140 11.046929 19 C 5.731966 5.409055 4.778878 4.963923 11.294085 20 C 4.797414 4.301443 3.553945 4.493546 11.409653 21 C 5.792060 4.344420 3.768663 2.407137 9.950653 22 C 7.092979 5.399514 5.050171 1.301007 8.877003 23 C 9.195570 7.254750 7.183069 2.305865 7.771764 24 C 9.309514 7.570096 7.258342 1.376535 6.867229 25 C 10.638440 8.983634 8.586467 2.458066 5.391642 26 C 11.814020 10.040135 9.743603 3.736212 4.832338 27 C 13.049088 11.342760 10.980051 4.875279 3.509521 28 C 13.227806 11.695889 11.193084 5.073891 2.595351 29 C 12.196368 10.810371 10.208164 4.226501 3.511739 30 C 10.869158 9.437174 8.868923 2.842947 4.834747 31 C 14.587534 13.102580 12.563662 6.476203 1.159510 32 H 2.149103 2.100317 3.130674 8.577845 16.182900 33 H 2.148063 3.228302 2.130206 7.348925 14.530942 34 H 5.852316 4.215830 4.461138 4.132557 11.218875 35 H 7.544745 7.008549 6.639034 5.379345 10.710207 36 H 6.048353 4.892952 4.047941 2.562482 9.713009 37 H 10.054409 8.032049 8.076294 3.348298 7.734676 38 H 11.853196 9.949984 9.785373 4.090184 5.634099 39 H 13.958149 12.179166 11.879110 5.838689 3.489160 40 H 12.516032 11.288044 10.588480 4.859932 3.492937 41 H 10.093411 8.813126 8.148593 2.472993 5.652677 42 H 3.932064 3.306640 2.066921 4.959682 12.149464 43 H 4.155088 2.788905 2.084425 5.108981 12.443461 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061734 3.615559 1.517726 0.000000 15 C 4.686869 4.132750 2.686095 1.563379 0.000000 16 C 5.084512 5.053718 3.897174 2.591249 1.483586 17 C 5.847954 5.775406 4.999220 3.828875 2.455606 18 C 6.439439 5.931859 5.313712 4.368638 2.813880 19 C 5.895311 5.007924 4.508554 3.878458 2.422866 20 C 4.925141 3.926913 3.180544 2.682217 1.473387 21 C 5.491773 4.803321 2.599229 1.472408 1.580951 22 C 6.619242 6.183607 3.883940 2.623135 2.681558 23 C 8.507473 8.410335 6.087212 4.796356 4.887138 24 C 8.804590 8.387377 6.040885 4.837710 4.725736 25 C 10.205479 9.659033 7.320140 6.190957 5.956608 26 C 11.289892 10.874749 8.486771 7.335914 7.195371 27 C 12.582520 12.067847 9.693354 8.585898 8.363937 28 C 12.895344 12.180136 9.884464 8.852858 8.488362 29 C 11.965426 11.114243 8.908406 7.936698 7.474173 30 C 10.600780 9.810960 7.582482 6.567885 6.143299 31 C 14.292720 13.517288 11.244663 10.247853 9.844526 32 H 1.080122 3.133693 4.462259 4.879618 5.460952 33 H 3.147863 1.079565 2.879458 4.061526 4.428805 34 H 5.126859 5.450684 4.160451 2.760791 2.222189 35 H 7.509049 6.985573 6.339664 5.355436 3.795519 36 H 5.968721 4.908462 2.759572 2.182834 2.211312 37 H 9.279253 9.333672 7.032229 5.738468 5.863266 38 H 11.217924 10.984777 8.575626 7.390834 7.389222 39 H 13.433984 13.003523 10.601047 9.479395 9.313306 40 H 12.393788 11.396963 9.300557 8.416578 7.856960 41 H 9.925083 9.005138 6.882712 5.942478 5.413649 42 H 4.143626 2.666275 1.086811 2.174709 2.892598 43 H 3.900783 3.178355 1.093416 2.121671 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452772 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640672 3.723975 4.034363 3.615474 2.644890 22 C 3.105661 4.125755 4.617378 4.556155 3.865312 23 C 4.750407 5.575473 6.279799 6.589966 6.129367 24 C 4.831565 5.532052 5.924136 6.115331 5.739780 25 C 6.072942 6.588092 6.783649 7.001599 6.786433 26 C 7.186133 7.701056 8.006880 8.321085 8.112621 27 C 8.377383 8.781008 8.950167 9.268030 9.160130 28 C 8.614328 8.901286 8.841589 9.081877 9.078224 29 C 7.718834 7.966684 7.758250 7.896336 7.921175 30 C 6.409125 6.761229 6.653692 6.767164 6.689032 31 C 9.972648 10.183933 10.038437 10.283413 10.352349 32 H 5.621854 6.317695 7.038559 6.644220 5.774791 33 H 5.519294 6.145088 6.051975 4.955763 3.927650 34 H 1.082004 2.111288 3.399724 3.841133 3.429483 35 H 3.303435 2.191748 1.088082 2.158246 3.326451 36 H 3.480370 4.375900 4.345890 3.672885 2.713335 37 H 5.576499 6.345821 7.138254 7.554652 7.138175 38 H 7.280659 7.885898 8.374832 8.740758 8.453086 39 H 9.261353 9.674498 9.915118 10.283285 10.167963 40 H 8.182113 8.328706 7.933814 7.997260 8.113903 41 H 5.817826 6.132949 5.871453 5.859843 5.799043 42 H 4.297550 5.239016 5.254825 4.244331 2.943741 43 H 4.685362 5.886946 6.292713 5.536930 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888512 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540729 1.475755 0.000000 26 C 6.092569 4.721805 3.032781 2.509038 1.399992 27 C 7.276743 5.973673 4.413966 3.780144 2.421841 28 C 7.447447 6.309038 5.213381 4.271899 2.796293 29 C 6.484767 5.518024 4.950558 3.764155 2.421229 30 C 5.125487 4.133100 3.767886 2.484989 1.399533 31 C 8.825623 7.727407 6.625287 5.707725 4.232134 32 H 6.319312 7.334500 9.050986 9.470199 10.900896 33 H 5.016716 6.466790 8.799942 8.614403 9.790475 34 H 2.972926 3.099945 4.335908 4.720486 6.054410 35 H 4.843390 5.226904 6.636006 6.188659 6.854072 36 H 1.085254 2.125794 4.475724 3.903572 4.936991 37 H 4.931703 3.482443 1.080043 2.209837 2.943459 38 H 6.288769 4.841726 2.741823 2.737996 2.161347 39 H 8.219629 6.866917 5.077290 4.655016 3.405061 40 H 6.945123 6.153841 5.890049 4.632145 3.404444 41 H 4.471610 3.735330 4.030229 2.674308 2.145395 42 H 2.759436 4.155588 6.491567 6.216412 7.363204 43 H 3.069485 4.100681 6.082482 6.126085 7.404666 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926460 13.246266 13.629291 12.750291 11.375252 33 H 11.061273 12.185214 12.180832 11.044564 9.796885 34 H 7.023984 8.288316 8.698390 7.945634 6.617074 35 H 8.030773 8.851981 8.650792 7.577693 6.605763 36 H 6.242937 7.309320 7.307117 6.231986 4.945339 37 H 2.926785 4.257244 5.286570 5.303308 4.303152 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870288 3.394532 2.146827 1.083420 42 H 8.608558 9.725867 9.766359 8.692711 7.427710 43 H 8.476811 9.696867 9.971517 9.082786 7.770691 31 32 33 34 35 31 C 0.000000 32 H 15.040193 0.000000 33 H 13.469699 4.162744 0.000000 34 H 10.088059 5.528131 6.065082 0.000000 35 H 9.758370 8.079842 7.050453 4.189704 0.000000 36 H 8.624427 6.893200 4.890313 3.982102 5.083974 37 H 6.627253 9.743403 9.777975 5.035208 7.434723 38 H 4.584660 11.783582 11.266721 6.958228 8.471050 39 H 2.673483 14.059869 13.158235 9.092066 9.804551 40 H 2.675253 13.221535 11.231805 8.530892 7.677544 41 H 4.599849 10.745064 8.923138 6.177897 5.856025 42 H 11.072842 5.192955 2.573866 4.775420 6.225488 43 H 11.332187 4.806725 3.537308 4.764087 7.298527 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584409 2.284641 0.000000 39 H 8.301341 4.713439 2.456808 0.000000 40 H 6.560910 6.321028 4.954261 4.298536 0.000000 41 H 4.160427 4.771181 4.292827 4.954336 2.479759 42 H 2.499283 7.500283 8.826226 10.684094 8.967476 43 H 3.207739 6.965529 8.488090 10.552094 9.535200 41 42 43 41 H 0.000000 42 H 6.627356 0.000000 43 H 7.165536 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237879 0.0641715 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9882340566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9541505814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000022 -0.000025 0.000018 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2165 430. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1961 1846. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001190 -0.000000056 0.000000210 2 9 -0.000000277 -0.000001922 0.000000035 3 9 -0.000001111 0.000000599 -0.000000121 4 8 0.000000660 0.000000472 0.000000239 5 1 0.000001160 0.000000303 -0.000000111 6 7 0.000000087 0.000001013 0.000000090 7 7 0.000000774 0.000000805 0.000000204 8 7 0.000000311 0.000001065 -0.000000191 9 7 0.000000031 0.000000071 -0.000000008 10 7 -0.000000777 -0.000000826 -0.000000153 11 6 0.000000368 0.000001144 -0.000000110 12 6 -0.000000231 0.000001649 -0.000000017 13 6 0.000000074 0.000001249 0.000000025 14 6 0.000000757 0.000000833 -0.000000006 15 6 -0.000000764 -0.000000247 0.000000146 16 6 0.000000217 -0.000000814 -0.000000116 17 6 -0.000000573 -0.000000913 -0.000000103 18 6 -0.000001317 -0.000001389 -0.000000150 19 6 -0.000001375 -0.000000479 -0.000000161 20 6 -0.000000765 0.000000259 -0.000000174 21 6 -0.000000149 0.000000467 0.000000132 22 6 0.000000637 0.000000004 -0.000000065 23 6 0.000001041 -0.000000574 0.000000371 24 6 0.000000469 -0.000000284 -0.000000022 25 6 0.000000234 -0.000000469 0.000000096 26 6 0.000000599 -0.000000617 0.000000152 27 6 0.000000421 -0.000000850 -0.000000002 28 6 -0.000000308 -0.000000583 -0.000000016 29 6 -0.000000718 -0.000000394 -0.000000218 30 6 -0.000000432 -0.000000163 -0.000000058 31 6 -0.000000610 -0.000000669 0.000000120 32 1 0.000000915 0.000000677 0.000000099 33 1 -0.000000711 0.000001641 -0.000000229 34 1 0.000000489 -0.000000829 0.000000156 35 1 -0.000001515 -0.000001442 -0.000000130 36 1 -0.000000412 0.000000791 -0.000000089 37 1 0.000001539 -0.000000729 0.000000228 38 1 0.000001252 -0.000000685 0.000000163 39 1 0.000000764 -0.000000890 0.000000150 40 1 -0.000001314 -0.000000263 -0.000000160 41 1 -0.000000846 -0.000000114 -0.000000079 42 1 -0.000000327 0.000001478 -0.000000157 43 1 0.000000544 0.000001679 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000077 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 20 60 DE= 4.27D-11 DEPred=-4.29D-11 R=-9.97D-01 Trust test=-9.97D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00234 0.00358 0.00871 0.00983 Eigenvalues --- 0.01351 0.01561 0.01590 0.01609 0.01818 Eigenvalues --- 0.01858 0.01925 0.02005 0.02057 0.02095 Eigenvalues --- 0.02107 0.02151 0.02162 0.02195 0.02206 Eigenvalues --- 0.02212 0.02234 0.02257 0.02324 0.02372 Eigenvalues --- 0.02453 0.02517 0.02543 0.02611 0.02721 Eigenvalues --- 0.02854 0.03694 0.04594 0.05231 0.05352 Eigenvalues --- 0.05702 0.05845 0.06452 0.06529 0.07566 Eigenvalues --- 0.08040 0.08713 0.09241 0.10398 0.12104 Eigenvalues --- 0.12915 0.14637 0.15830 0.15871 0.15965 Eigenvalues --- 0.15995 0.16003 0.16004 0.16013 0.16116 Eigenvalues --- 0.16740 0.17285 0.18777 0.20273 0.21305 Eigenvalues --- 0.22013 0.22553 0.22720 0.22929 0.23756 Eigenvalues --- 0.23860 0.24068 0.24461 0.24608 0.24937 Eigenvalues --- 0.24968 0.25217 0.25968 0.26809 0.27697 Eigenvalues --- 0.29725 0.30228 0.30995 0.31625 0.33246 Eigenvalues --- 0.33314 0.33689 0.34343 0.34758 0.34968 Eigenvalues --- 0.35052 0.35248 0.35301 0.35340 0.35398 Eigenvalues --- 0.35427 0.35496 0.35646 0.35788 0.35974 Eigenvalues --- 0.36113 0.36525 0.36901 0.40337 0.42025 Eigenvalues --- 0.42538 0.44483 0.45726 0.45868 0.46500 Eigenvalues --- 0.47369 0.47753 0.48451 0.49055 0.50128 Eigenvalues --- 0.50377 0.51258 0.52158 0.53796 0.54247 Eigenvalues --- 0.54679 0.56716 0.57647 0.58850 0.60541 Eigenvalues --- 0.64804 0.67296 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.38175439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55766 0.44234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000017 0.000004 NO Predicted change in Energy=-2.102866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669526 5.269943 7.278477 2 9 0 -1.115098 8.032178 3.889945 3 9 0 3.891390 9.710684 3.949307 4 8 0 3.114490 5.648254 4.846612 5 1 0 3.310406 5.419888 3.916280 6 7 0 5.280797 7.424231 0.936325 7 7 0 4.419081 6.009492 2.463448 8 7 0 4.982858 7.078442 3.075659 9 7 0 2.048230 7.513498 8.466225 10 7 0 -0.476314 9.384200 15.405918 11 6 0 4.621304 6.267847 1.183437 12 6 0 5.485262 7.908090 2.148365 13 6 0 4.947652 7.189142 4.523476 14 6 0 3.542149 6.942834 5.040571 15 6 0 2.431907 8.037999 4.930406 16 6 0 1.069207 7.566252 4.581797 17 6 0 0.118700 8.445162 4.213965 18 6 0 0.358885 9.865664 4.401123 19 6 0 1.646202 10.254502 4.347257 20 6 0 2.668992 9.406421 4.438390 21 6 0 3.080868 7.565709 6.292462 22 6 0 2.302051 6.892519 7.351515 23 6 0 1.021349 5.485248 8.851875 24 6 0 1.322201 6.728956 9.333533 25 6 0 0.937309 7.281653 10.646635 26 6 0 0.398969 6.469726 11.652091 27 6 0 0.031703 7.005747 12.875776 28 6 0 0.204948 8.373566 13.114554 29 6 0 0.748839 9.193453 12.120355 30 6 0 1.110813 8.647276 10.898951 31 6 0 -0.171873 8.933103 14.382058 32 1 0 4.280423 5.596783 0.408752 33 1 0 5.976157 8.836704 2.397682 34 1 0 0.844811 6.509507 4.642380 35 1 0 -0.460565 10.489130 4.752853 36 1 0 3.714584 8.343882 6.705531 37 1 0 0.453277 4.697146 9.323768 38 1 0 0.273842 5.404872 11.488611 39 1 0 -0.383108 6.370467 13.650080 40 1 0 0.883750 10.252673 12.308083 41 1 0 1.533085 9.275187 10.123571 42 1 0 5.318197 8.173788 4.796103 43 1 0 5.597742 6.424176 4.956798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183264 0.000000 3 F 5.978314 5.280703 0.000000 4 O 2.853945 4.948507 4.232265 0.000000 5 H 3.744241 5.139050 4.330076 0.977780 0.000000 6 N 7.609542 7.071135 4.029440 4.810128 4.096335 7 N 5.593879 6.062449 4.023065 2.740788 1.920289 8 N 5.649116 6.225571 2.980479 2.944913 2.500908 9 N 2.566653 5.587309 5.350459 4.209233 5.165103 10 N 9.358795 11.612650 12.265291 11.762232 12.730546 11 C 6.845314 6.583643 4.476152 4.009145 3.147367 12 C 6.916481 6.827390 3.005522 4.243579 3.747889 13 C 4.692490 6.153780 2.793480 2.416451 2.485864 14 C 3.363556 4.919407 2.995633 1.377117 1.907118 15 C 3.709015 3.696463 2.427039 2.486729 2.941890 16 C 3.592423 2.338148 3.600465 2.816385 3.173762 17 C 4.677426 1.340821 3.988080 4.147010 4.407708 18 C 5.578315 2.407405 3.564652 5.057506 5.358308 19 C 5.782596 3.573882 2.344135 4.860323 5.131160 20 C 5.116197 4.063087 1.351309 3.806433 4.071419 21 C 2.869608 4.857552 3.278451 2.401717 3.209903 22 C 1.743036 4.995818 4.695005 2.912522 3.871209 23 C 1.715247 5.972605 7.080016 4.522161 5.440970 24 C 2.544133 6.105036 6.669432 4.951027 5.917200 25 C 3.990941 7.101305 7.712392 6.406900 7.375327 26 C 4.709809 8.061301 9.057246 7.373155 8.331951 27 C 6.084837 9.116681 10.094341 8.707113 9.671474 28 C 6.770323 9.324832 9.968926 9.178868 10.147726 29 C 6.299633 8.518361 8.769788 8.430425 9.386600 30 C 4.982608 7.379648 7.560423 7.045542 8.000747 31 C 8.201851 10.572880 11.223058 10.607315 11.575900 32 H 7.356407 6.867423 5.441604 4.588753 3.643484 33 H 7.422332 7.291091 2.741830 4.934836 4.592058 34 H 3.027487 2.593440 4.473201 2.436167 2.791711 35 H 6.177053 2.685077 4.493459 6.018629 6.373170 36 H 3.736259 5.599154 3.081588 3.328980 4.061161 37 H 2.447565 6.565720 8.114248 5.294486 6.158447 38 H 4.437495 8.159143 9.405730 7.228046 8.158501 39 H 6.783936 9.927604 11.114557 9.500306 10.454306 40 H 7.123341 8.932583 8.899931 9.047122 9.983327 41 H 4.914790 6.885931 6.623655 6.595588 7.520151 42 H 5.282736 6.498343 2.261613 3.352193 3.519841 43 H 4.706732 6.984703 3.837683 2.603985 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626937 6.153008 0.000000 10 N 15.695698 14.242930 13.680437 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823769 15.426481 12 C 1.320973 2.200158 1.341864 7.203072 14.611023 13 C 3.610250 2.432010 1.452469 4.904806 12.355777 14 C 4.483244 2.877794 2.440268 3.780550 11.381948 15 C 4.944246 3.761592 3.296692 3.595041 10.954741 16 C 5.571996 4.258234 4.221738 4.006251 11.084005 17 C 6.199393 5.243097 5.179160 4.761596 11.247028 18 C 6.495432 5.925354 5.559368 4.991155 11.046940 19 C 5.731944 5.409038 4.778869 4.963932 11.294090 20 C 4.797402 4.301434 3.553941 4.493545 11.409649 21 C 5.792056 4.344419 3.768663 2.407137 9.950654 22 C 7.092976 5.399513 5.050172 1.301007 8.877004 23 C 9.195569 7.254751 7.183070 2.305865 7.771763 24 C 9.309511 7.570096 7.258342 1.376535 6.867229 25 C 10.638437 8.983634 8.586468 2.458066 5.391642 26 C 11.814016 10.040133 9.743601 3.736210 4.832338 27 C 13.049085 11.342758 10.980050 4.875278 3.509521 28 C 13.227802 11.695889 11.193086 5.073891 2.595351 29 C 12.196365 10.810371 10.208168 4.226503 3.511739 30 C 10.869155 9.437174 8.868927 2.842949 4.834747 31 C 14.587530 13.102580 12.563664 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577841 16.182894 33 H 2.148062 3.228302 2.130206 7.348924 14.530943 34 H 5.852311 4.215823 4.461136 4.132554 11.218867 35 H 7.544716 7.008528 6.639023 5.379365 10.710225 36 H 6.048349 4.892950 4.047941 2.562482 9.713013 37 H 10.054409 8.032051 8.076295 3.348298 7.734673 38 H 11.853191 9.949981 9.785367 4.090180 5.634100 39 H 13.958145 12.179164 11.879107 5.838688 3.489160 40 H 12.516029 11.288045 10.588487 4.859934 3.492936 41 H 10.093408 8.813127 8.148600 2.472998 5.652677 42 H 3.932063 3.306640 2.066921 4.959684 12.149470 43 H 4.155089 2.788906 2.084425 5.108986 12.443472 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061732 3.615558 1.517726 0.000000 15 C 4.686862 4.132748 2.686097 1.563380 0.000000 16 C 5.084496 5.053711 3.897172 2.591248 1.483586 17 C 5.847927 5.775391 4.999216 3.828873 2.455606 18 C 6.439410 5.931842 5.313710 4.368638 2.813880 19 C 5.895287 5.007909 4.508553 3.878458 2.422866 20 C 4.925129 3.926906 3.180543 2.682216 1.473387 21 C 5.491770 4.803320 2.599230 1.472408 1.580950 22 C 6.619240 6.183606 3.883940 2.623135 2.681558 23 C 8.507473 8.410335 6.087212 4.796356 4.887140 24 C 8.804588 8.387376 6.040887 4.837710 4.725734 25 C 10.205476 9.659032 7.320142 6.190957 5.956606 26 C 11.289889 10.874745 8.486768 7.335913 7.195371 27 C 12.582517 12.067844 9.693353 8.585897 8.363936 28 C 12.895341 12.180135 9.884469 8.852859 8.488359 29 C 11.965422 11.114245 8.908415 7.936700 7.474166 30 C 10.600776 9.810961 7.582491 6.567887 6.143293 31 C 14.292716 13.517288 11.244668 10.247854 9.844522 32 H 1.080122 3.133693 4.462259 4.879616 5.460943 33 H 3.147863 1.079564 2.879458 4.061526 4.428806 34 H 5.126850 5.450682 4.160450 2.760790 2.222188 35 H 7.509018 6.985556 6.339664 5.355438 3.795520 36 H 5.968718 4.908460 2.759573 2.182834 2.211311 37 H 9.279254 9.333673 7.032230 5.738469 5.863268 38 H 11.217921 10.984770 8.575617 7.390830 7.389225 39 H 13.433982 13.003518 10.601044 9.479393 9.313307 40 H 12.393784 11.396966 9.300571 8.416582 7.856951 41 H 9.925079 9.005141 6.882726 5.942483 5.413638 42 H 4.143625 2.666275 1.086811 2.174709 2.892602 43 H 3.900785 3.178356 1.093416 2.121671 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723980 4.034370 3.615480 2.644890 22 C 3.105665 4.125766 4.617391 4.556164 3.865313 23 C 4.750414 5.575489 6.279817 6.589978 6.129370 24 C 4.831569 5.532066 5.924153 6.115341 5.739781 25 C 6.072944 6.588104 6.783665 7.001608 6.786432 26 C 7.186143 7.701079 8.006906 8.321100 8.112623 27 C 8.377390 8.781028 8.950191 9.268044 9.160131 28 C 8.614327 8.901295 8.841602 9.081884 9.078222 29 C 7.718826 7.966681 7.758252 7.896336 7.921169 30 C 6.409117 6.761226 6.653694 6.767164 6.689026 31 C 9.972646 10.183940 10.038448 10.283419 10.352346 32 H 5.621835 6.317662 7.038524 6.644192 5.774776 33 H 5.519290 6.145079 6.051964 4.955754 3.927646 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088082 2.158246 3.326450 36 H 3.480371 4.375906 4.345899 3.672891 2.713334 37 H 5.576507 6.345837 7.138272 7.554663 7.138178 38 H 7.280676 7.885930 8.374866 8.740778 8.453091 39 H 9.261364 9.674525 9.915148 10.283303 10.167967 40 H 8.182099 8.328694 7.933806 7.997254 8.113894 41 H 5.817809 6.132934 5.871442 5.859834 5.799033 42 H 4.297551 5.239017 5.254829 4.244335 2.943744 43 H 4.685360 5.886942 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213380 4.271899 2.796292 29 C 6.484770 5.518025 4.950556 3.764155 2.421228 30 C 5.125490 4.133102 3.767884 2.484989 1.399533 31 C 8.825624 7.727407 6.625285 5.707725 4.232133 32 H 6.319308 7.334497 9.050985 9.470196 10.900892 33 H 5.016716 6.466789 8.799942 8.614402 9.790474 34 H 2.972925 3.099944 4.335910 4.720484 6.054407 35 H 4.843401 5.226921 6.636030 6.188683 6.854096 36 H 1.085254 2.125794 4.475724 3.903572 4.936992 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288765 4.841723 2.741824 2.737995 2.161347 39 H 8.219627 6.866916 5.077291 4.655016 3.405061 40 H 6.945127 6.153843 5.890047 4.632145 3.404443 41 H 4.471615 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155589 6.491567 6.216413 7.363207 43 H 3.069488 4.100682 6.082482 6.126088 7.404671 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926458 13.246263 13.629286 12.750285 11.375246 33 H 11.061270 12.185211 12.180833 11.044568 9.796889 34 H 7.023988 8.288317 8.698383 7.945620 6.617061 35 H 8.030809 8.852015 8.650813 7.577699 6.605769 36 H 6.242934 7.309318 7.307120 6.231992 4.945346 37 H 2.926787 4.257244 5.286567 5.303304 4.303149 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608554 9.725865 9.766364 8.692722 7.427720 43 H 8.476808 9.696867 9.971526 9.082803 7.770707 31 32 33 34 35 31 C 0.000000 32 H 15.040188 0.000000 33 H 13.469700 4.162744 0.000000 34 H 10.088051 5.528119 6.065082 0.000000 35 H 9.758389 8.079805 7.050442 4.189703 0.000000 36 H 8.624430 6.893196 4.890311 3.982100 5.083986 37 H 6.627250 9.743403 9.777976 5.035210 7.434746 38 H 4.584660 11.783581 11.266714 6.958239 8.471096 39 H 2.673483 14.059867 13.158230 9.092072 9.804592 40 H 2.675253 13.221527 11.231812 8.530873 7.677538 41 H 4.599849 10.745056 8.923145 6.177877 5.856015 42 H 11.072848 5.192955 2.573867 4.775421 6.225494 43 H 11.332197 4.806728 3.537310 4.764084 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584401 2.284648 0.000000 39 H 8.301337 4.713440 2.456808 0.000000 40 H 6.560921 6.321023 4.954261 4.298536 0.000000 41 H 4.160440 4.771177 4.292827 4.954337 2.479759 42 H 2.499284 7.500283 8.826215 10.684089 8.967492 43 H 3.207744 6.965529 8.488078 10.552090 9.535224 41 42 43 41 H 0.000000 42 H 6.627373 0.000000 43 H 7.165559 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237883 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883492492 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542657680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000006 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1983. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001166 -0.000000231 0.000000195 2 9 -0.000000226 -0.000001884 0.000000047 3 9 -0.000001025 0.000000671 -0.000000194 4 8 0.000000904 0.000000372 0.000000064 5 1 0.000001051 0.000000392 0.000000141 6 7 0.000000069 0.000001179 -0.000000070 7 7 0.000000736 0.000000858 0.000000117 8 7 0.000000267 0.000001208 -0.000000055 9 7 0.000000024 0.000000125 0.000000050 10 7 -0.000000796 -0.000000804 -0.000000071 11 6 0.000000473 0.000000956 0.000000019 12 6 -0.000000274 0.000001447 -0.000000029 13 6 0.000000122 0.000001268 -0.000000027 14 6 0.000000445 0.000000704 0.000000015 15 6 -0.000000351 -0.000000106 -0.000000048 16 6 0.000000069 -0.000000736 -0.000000012 17 6 -0.000000615 -0.000001153 -0.000000077 18 6 -0.000001110 -0.000001125 -0.000000102 19 6 -0.000001451 -0.000000455 -0.000000188 20 6 -0.000001133 0.000000119 -0.000000059 21 6 -0.000000022 0.000000437 -0.000000010 22 6 0.000000469 0.000000048 0.000000015 23 6 0.000001100 -0.000000511 0.000000193 24 6 0.000000487 -0.000000308 0.000000049 25 6 0.000000213 -0.000000427 0.000000055 26 6 0.000000648 -0.000000629 0.000000127 27 6 0.000000392 -0.000000704 0.000000060 28 6 -0.000000318 -0.000000580 0.000000021 29 6 -0.000000750 -0.000000404 -0.000000055 30 6 -0.000000463 -0.000000233 -0.000000051 31 6 -0.000000537 -0.000000749 -0.000000105 32 1 0.000000922 0.000000675 0.000000102 33 1 -0.000000709 0.000001667 -0.000000161 34 1 0.000000504 -0.000000840 0.000000099 35 1 -0.000001529 -0.000001499 -0.000000135 36 1 -0.000000409 0.000000807 -0.000000068 37 1 0.000001560 -0.000000708 0.000000216 38 1 0.000001200 -0.000000663 0.000000163 39 1 0.000000732 -0.000000874 0.000000105 40 1 -0.000001267 -0.000000317 -0.000000156 41 1 -0.000000794 -0.000000121 -0.000000089 42 1 -0.000000337 0.000001472 -0.000000105 43 1 0.000000564 0.000001655 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000030 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 20 61 DE= -1.96D-11 DEPred=-2.10D-11 R= 9.30D-01 Trust test= 9.30D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00200 0.00238 0.00414 0.00859 0.00975 Eigenvalues --- 0.01331 0.01560 0.01581 0.01613 0.01818 Eigenvalues --- 0.01857 0.01925 0.02002 0.02051 0.02095 Eigenvalues --- 0.02107 0.02151 0.02163 0.02195 0.02206 Eigenvalues --- 0.02212 0.02234 0.02260 0.02324 0.02371 Eigenvalues --- 0.02443 0.02517 0.02540 0.02607 0.02730 Eigenvalues --- 0.02851 0.03675 0.04555 0.05247 0.05343 Eigenvalues --- 0.05702 0.05833 0.06446 0.06513 0.07510 Eigenvalues --- 0.08023 0.08721 0.09228 0.10456 0.12072 Eigenvalues --- 0.12905 0.14573 0.15826 0.15859 0.15965 Eigenvalues --- 0.15995 0.16002 0.16003 0.16013 0.16117 Eigenvalues --- 0.16721 0.17277 0.18804 0.20258 0.21310 Eigenvalues --- 0.22011 0.22547 0.22709 0.22924 0.23747 Eigenvalues --- 0.23867 0.24083 0.24420 0.24609 0.24935 Eigenvalues --- 0.24965 0.25209 0.25965 0.26781 0.27628 Eigenvalues --- 0.29703 0.30120 0.30989 0.31604 0.33175 Eigenvalues --- 0.33287 0.33656 0.34344 0.34780 0.34961 Eigenvalues --- 0.35057 0.35247 0.35291 0.35334 0.35399 Eigenvalues --- 0.35426 0.35497 0.35644 0.35787 0.35972 Eigenvalues --- 0.36078 0.36527 0.36899 0.40313 0.42020 Eigenvalues --- 0.42536 0.44407 0.45677 0.45850 0.46492 Eigenvalues --- 0.47360 0.47576 0.48303 0.49048 0.50134 Eigenvalues --- 0.50354 0.51332 0.52099 0.53774 0.54201 Eigenvalues --- 0.54467 0.56683 0.57556 0.58740 0.60508 Eigenvalues --- 0.64725 0.67310 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.28083708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00367681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 0.00000 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0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.568919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669551 5.269932 7.278486 2 9 0 -1.115100 8.032170 3.889969 3 9 0 3.891387 9.710681 3.949304 4 8 0 3.114496 5.648251 4.846612 5 1 0 3.310404 5.419889 3.916277 6 7 0 5.280790 7.424240 0.936318 7 7 0 4.419064 6.009505 2.463439 8 7 0 4.982853 7.078447 3.075652 9 7 0 2.048238 7.513495 8.466226 10 7 0 -0.476341 9.384214 15.405901 11 6 0 4.621286 6.267863 1.183427 12 6 0 5.485264 7.908093 2.148360 13 6 0 4.947655 7.189142 4.523469 14 6 0 3.542155 6.942831 5.040570 15 6 0 2.431912 8.037994 4.930412 16 6 0 1.069209 7.566246 4.581810 17 6 0 0.118699 8.445155 4.213983 18 6 0 0.358885 9.865657 4.401140 19 6 0 1.646201 10.254496 4.347267 20 6 0 2.668992 9.406417 4.438395 21 6 0 3.080878 7.565704 6.292464 22 6 0 2.302065 6.892513 7.351519 23 6 0 1.021370 5.485239 8.851882 24 6 0 1.322212 6.728952 9.333536 25 6 0 0.937313 7.281652 10.646634 26 6 0 0.398952 6.469732 11.652084 27 6 0 0.031679 7.005756 12.875765 28 6 0 0.204936 8.373574 13.114545 29 6 0 0.748847 9.193454 12.120352 30 6 0 1.110829 8.647273 10.898953 31 6 0 -0.171893 8.933114 14.382045 32 1 0 4.280396 5.596805 0.408741 33 1 0 5.976167 8.836702 2.397679 34 1 0 0.844815 6.509501 4.642394 35 1 0 -0.460564 10.489123 4.752875 36 1 0 3.714596 8.343878 6.705532 37 1 0 0.453303 4.697134 9.323777 38 1 0 0.273814 5.404879 11.488602 39 1 0 -0.383149 6.370481 13.650064 40 1 0 0.883769 10.252673 12.308082 41 1 0 1.533116 9.275179 10.123577 42 1 0 5.318201 8.173787 4.796098 43 1 0 5.597748 6.424174 4.956785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183270 0.000000 3 F 5.978315 5.280703 0.000000 4 O 2.853945 4.948507 4.232264 0.000000 5 H 3.744240 5.139045 4.330072 0.977780 0.000000 6 N 7.609546 7.071141 4.029434 4.810132 4.096340 7 N 5.593878 6.062436 4.023051 2.740788 1.920290 8 N 5.649116 6.225571 2.980473 2.944914 2.500911 9 N 2.566653 5.587294 5.350459 4.209234 5.165103 10 N 9.358795 11.612611 12.265286 11.762233 12.730545 11 C 6.845316 6.583636 4.476139 4.009147 3.147370 12 C 6.916484 6.827400 3.005523 4.243583 3.747894 13 C 4.692488 6.153780 2.793480 2.416451 2.485866 14 C 3.363555 4.919407 2.995633 1.377117 1.907118 15 C 3.709018 3.696464 2.427039 2.486729 2.941886 16 C 3.592427 2.338148 3.600465 2.816385 3.173757 17 C 4.677431 1.340821 3.988080 4.147010 4.407702 18 C 5.578321 2.407405 3.564652 5.057505 5.358303 19 C 5.782601 3.573882 2.344135 4.860323 5.131155 20 C 5.116201 4.063087 1.351309 3.806433 4.071415 21 C 2.869609 4.857551 3.278452 2.401718 3.209903 22 C 1.743036 4.995814 4.695006 2.912523 3.871209 23 C 1.715247 5.972600 7.080016 4.522161 5.440970 24 C 2.544133 6.105021 6.669432 4.951028 5.917199 25 C 3.990942 7.101281 7.712390 6.406902 7.375326 26 C 4.709809 8.061266 9.057245 7.373158 8.331953 27 C 6.084837 9.116642 10.094338 8.707117 9.671476 28 C 6.770323 9.324798 9.968923 9.178869 10.147725 29 C 6.299634 8.518338 8.769784 8.430424 9.386598 30 C 4.982608 7.379632 7.560420 7.045541 8.000744 31 C 8.201851 10.572842 11.223054 10.607316 11.575899 32 H 7.356409 6.867411 5.441589 4.588755 3.643486 33 H 7.422336 7.291109 2.741841 4.934841 4.592063 34 H 3.027491 2.593440 4.473201 2.436167 2.791707 35 H 6.177059 2.685077 4.493459 6.018628 6.373165 36 H 3.736258 5.599153 3.081590 3.328980 4.061161 37 H 2.447565 6.565716 8.114249 5.294486 6.158446 38 H 4.437496 8.159103 9.405731 7.228052 8.158506 39 H 6.783936 9.927558 11.114555 9.500310 10.454309 40 H 7.123341 8.932565 8.899926 9.047120 9.983324 41 H 4.914790 6.885927 6.623651 6.595584 7.520146 42 H 5.282733 6.498345 2.261615 3.352193 3.519842 43 H 4.706729 6.984702 3.837683 2.603984 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194930 6.626934 6.153009 0.000000 10 N 15.695697 14.242928 13.680439 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823767 15.426478 12 C 1.320973 2.200158 1.341864 7.203075 14.611026 13 C 3.610250 2.432011 1.452469 4.904809 12.355784 14 C 4.483246 2.877790 2.440268 3.780550 11.381948 15 C 4.944248 3.761582 3.296691 3.595037 10.954731 16 C 5.572000 4.258223 4.221738 4.006241 11.083984 17 C 6.199398 5.243084 5.179158 4.761584 11.246997 18 C 6.495434 5.925340 5.559365 4.991143 11.046908 19 C 5.731942 5.409023 4.778864 4.963924 11.294067 20 C 4.797401 4.301420 3.553937 4.493541 11.409637 21 C 5.792058 4.344415 3.768662 2.407137 9.950654 22 C 7.092978 5.399511 5.050172 1.301007 8.877004 23 C 9.195572 7.254750 7.183071 2.305865 7.771764 24 C 9.309513 7.570094 7.258344 1.376535 6.867229 25 C 10.638439 8.983632 8.586470 2.458066 5.391642 26 C 11.814021 10.040136 9.743607 3.736212 4.832338 27 C 13.049088 11.342760 10.980056 4.875279 3.509521 28 C 13.227802 11.695887 11.193088 5.073891 2.595351 29 C 12.196362 10.810366 10.208167 4.226502 3.511739 30 C 10.869153 9.437168 8.868925 2.842947 4.834747 31 C 14.587530 13.102578 12.563667 6.476203 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182887 33 H 2.148062 3.228302 2.130206 7.348930 14.530949 34 H 5.852318 4.215815 4.461137 4.132544 11.218846 35 H 7.544717 7.008514 6.639020 5.379352 10.710184 36 H 6.048349 4.892947 4.047940 2.562485 9.713016 37 H 10.054413 8.032050 8.076295 3.348298 7.734674 38 H 11.853199 9.949987 9.785378 4.090184 5.634099 39 H 13.958150 12.179168 11.879115 5.838690 3.489160 40 H 12.516023 11.288037 10.588482 4.859932 3.492936 41 H 10.093402 8.813118 8.148593 2.472993 5.652677 42 H 3.932063 3.306639 2.066921 4.959686 12.149477 43 H 4.155088 2.788911 2.084426 5.108993 12.443489 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061731 3.615562 1.517726 0.000000 15 C 4.686856 4.132753 2.686097 1.563380 0.000000 16 C 5.084491 5.053719 3.897172 2.591248 1.483586 17 C 5.847919 5.775400 4.999216 3.828873 2.455606 18 C 6.439399 5.931849 5.313710 4.368637 2.813880 19 C 5.895275 5.007914 4.508552 3.878458 2.422866 20 C 4.925118 3.926910 3.180543 2.682216 1.473387 21 C 5.491768 4.803322 2.599230 1.472408 1.580950 22 C 6.619239 6.183609 3.883941 2.623135 2.681557 23 C 8.507473 8.410338 6.087213 4.796356 4.887138 24 C 8.804587 8.387379 6.040890 4.837710 4.725730 25 C 10.205475 9.659035 7.320147 6.190958 5.956600 26 C 11.289891 10.874752 8.486778 7.335916 7.195364 27 C 12.582517 12.067851 9.693363 8.585900 8.363927 28 C 12.895338 12.180138 9.884475 8.852860 8.488349 29 C 11.965417 11.114244 8.908416 7.936698 7.474158 30 C 10.600771 9.810961 7.582491 6.567885 6.143286 31 C 14.292713 13.517290 11.244675 10.247854 9.844511 32 H 1.080122 3.133693 4.462259 4.879614 5.460934 33 H 3.147863 1.079565 2.879458 4.061531 4.428817 34 H 5.126848 5.450691 4.160450 2.760790 2.222188 35 H 7.509008 6.985562 6.339664 5.355438 3.795519 36 H 5.968715 4.908461 2.759574 2.182834 2.211311 37 H 9.279255 9.333676 7.032230 5.738469 5.863267 38 H 11.217927 10.984781 8.575632 7.390837 7.389218 39 H 13.433984 13.003527 10.601057 9.479397 9.313297 40 H 12.393776 11.396963 9.300569 8.416578 7.856943 41 H 9.925071 9.005137 6.882720 5.942478 5.413634 42 H 4.143625 2.666274 1.086811 2.174709 2.892602 43 H 3.900788 3.178352 1.093416 2.121671 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723979 4.034370 3.615480 2.644891 22 C 3.105662 4.125762 4.617389 4.556163 3.865313 23 C 4.750411 5.575485 6.279814 6.589976 6.129370 24 C 4.831560 5.532054 5.924142 6.115334 5.739777 25 C 6.072931 6.588086 6.783647 7.001596 6.786426 26 C 7.186124 7.701052 8.006880 8.321083 8.112615 27 C 8.377369 8.780997 8.950161 9.268024 9.160121 28 C 8.614309 8.901268 8.841575 9.081865 9.078212 29 C 7.718812 7.966663 7.758233 7.896322 7.921160 30 C 6.409107 6.761213 6.653680 6.767154 6.689019 31 C 9.972626 10.183910 10.038418 10.283398 10.352334 32 H 5.621825 6.317648 7.038508 6.644175 5.774762 33 H 5.519304 6.145096 6.051981 4.955769 3.927659 34 H 1.082004 2.111288 3.399723 3.841133 3.429484 35 H 3.303434 2.191747 1.088082 2.158246 3.326450 36 H 3.480370 4.375905 4.345899 3.672892 2.713335 37 H 5.576504 6.345835 7.138271 7.554663 7.138178 38 H 7.280655 7.885900 8.374838 8.740761 8.453083 39 H 9.261341 9.674489 9.915113 10.283280 10.167955 40 H 8.182087 8.328679 7.933790 7.997241 8.113886 41 H 5.817805 6.132929 5.871438 5.859830 5.799029 42 H 4.297552 5.239019 5.254830 4.244336 2.943745 43 H 4.685359 5.886942 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540729 1.475755 0.000000 26 C 6.092570 4.721806 3.032781 2.509038 1.399992 27 C 7.276744 5.973673 4.413966 3.780144 2.421841 28 C 7.447448 6.309038 5.213381 4.271899 2.796292 29 C 6.484768 5.518024 4.950558 3.764155 2.421229 30 C 5.125487 4.133100 3.767886 2.484989 1.399533 31 C 8.825624 7.727407 6.625286 5.707725 4.232133 32 H 6.319305 7.334495 9.050985 9.470194 10.900889 33 H 5.016721 6.466794 8.799947 8.614408 9.790480 34 H 2.972924 3.099940 4.335905 4.720474 6.054393 35 H 4.843400 5.226918 6.636026 6.188670 6.854074 36 H 1.085254 2.125795 4.475724 3.903574 4.936994 37 H 4.931704 3.482443 1.080043 2.209837 2.943459 38 H 6.288770 4.841726 2.741822 2.737995 2.161347 39 H 8.219630 6.866918 5.077290 4.655016 3.405061 40 H 6.945123 6.153841 5.890049 4.632145 3.404444 41 H 4.471610 3.735330 4.030228 2.674308 2.145395 42 H 2.759437 4.155589 6.491567 6.216415 7.363210 43 H 3.069489 4.100684 6.082484 6.126095 7.404681 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926457 13.246261 13.629280 12.750277 11.375239 33 H 11.061279 12.185220 12.180838 11.044570 9.796890 34 H 7.023968 8.288296 8.698365 7.945607 6.617051 35 H 8.030776 8.851977 8.650779 7.577675 6.605752 36 H 6.242940 7.309325 7.307123 6.231992 4.945344 37 H 2.926785 4.257243 5.286569 5.303307 4.303152 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870288 3.394532 2.146827 1.083420 42 H 8.608564 9.725875 9.766369 8.692722 7.427719 43 H 8.476826 9.696886 9.971540 9.082810 7.770712 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088032 5.528115 6.065096 0.000000 35 H 9.758351 8.079788 7.050458 4.189703 0.000000 36 H 8.624433 6.893193 4.890315 3.982099 5.083986 37 H 6.627251 9.743404 9.777980 5.035206 7.434745 38 H 4.584660 11.783584 11.266727 6.958218 8.471061 39 H 2.673483 14.059867 13.158241 9.092048 9.804549 40 H 2.675253 13.221516 11.231811 8.530862 7.677518 41 H 4.599849 10.745047 8.923143 6.177872 5.856011 42 H 11.072854 5.192954 2.573866 4.775422 6.225494 43 H 11.332213 4.806731 3.537303 4.764083 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584410 2.284641 0.000000 39 H 8.301345 4.713438 2.456808 0.000000 40 H 6.560918 6.321027 4.954261 4.298536 0.000000 41 H 4.160434 4.771181 4.292827 4.954336 2.479759 42 H 2.499284 7.500282 8.826229 10.684101 8.967489 43 H 3.207746 6.965529 8.488101 10.552113 9.535227 41 42 43 41 H 0.000000 42 H 6.627365 0.000000 43 H 7.165556 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641716 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889060230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548225282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000032 -0.000021 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3158 491. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001153 -0.000000138 0.000000141 2 9 -0.000000291 -0.000001896 0.000000007 3 9 -0.000001186 0.000000641 -0.000000105 4 8 0.000000871 0.000000345 0.000000142 5 1 0.000001090 0.000000377 0.000000047 6 7 0.000000037 0.000001197 0.000000025 7 7 0.000000831 0.000000737 0.000000070 8 7 0.000000268 0.000001213 -0.000000059 9 7 0.000000101 -0.000000025 -0.000000003 10 7 -0.000000737 -0.000000853 -0.000000111 11 6 0.000000531 0.000000938 0.000000087 12 6 -0.000000384 0.000001537 -0.000000139 13 6 0.000000135 0.000001252 -0.000000061 14 6 0.000000508 0.000000767 0.000000073 15 6 -0.000000486 -0.000000047 -0.000000060 16 6 0.000000009 -0.000000703 -0.000000003 17 6 -0.000000470 -0.000001222 -0.000000037 18 6 -0.000001358 -0.000001247 -0.000000153 19 6 -0.000001292 -0.000000279 -0.000000194 20 6 -0.000000798 0.000000030 -0.000000095 21 6 -0.000000090 0.000000390 0.000000134 22 6 0.000000471 0.000000107 -0.000000021 23 6 0.000001059 -0.000000430 0.000000183 24 6 0.000000500 -0.000000260 0.000000103 25 6 0.000000204 -0.000000405 0.000000042 26 6 0.000000710 -0.000000593 0.000000046 27 6 0.000000450 -0.000000919 0.000000060 28 6 -0.000000255 -0.000000675 -0.000000121 29 6 -0.000000710 -0.000000282 -0.000000294 30 6 -0.000000529 -0.000000315 -0.000000102 31 6 -0.000000689 -0.000000553 0.000000287 32 1 0.000000951 0.000000656 0.000000098 33 1 -0.000000739 0.000001671 -0.000000155 34 1 0.000000516 -0.000000801 0.000000100 35 1 -0.000001552 -0.000001456 -0.000000146 36 1 -0.000000413 0.000000784 -0.000000109 37 1 0.000001530 -0.000000740 0.000000234 38 1 0.000001275 -0.000000687 0.000000207 39 1 0.000000806 -0.000000900 0.000000194 40 1 -0.000001341 -0.000000259 -0.000000145 41 1 -0.000000891 -0.000000106 -0.000000099 42 1 -0.000000350 0.000001496 -0.000000094 43 1 0.000000554 0.000001651 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000101 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 20 62 DE= -8.19D-12 DEPred=-4.57D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00187 0.00241 0.00377 0.00937 0.00956 Eigenvalues --- 0.01335 0.01560 0.01576 0.01628 0.01818 Eigenvalues --- 0.01858 0.01922 0.01972 0.02056 0.02094 Eigenvalues --- 0.02107 0.02151 0.02163 0.02195 0.02206 Eigenvalues --- 0.02212 0.02235 0.02251 0.02335 0.02373 Eigenvalues --- 0.02447 0.02518 0.02542 0.02617 0.02753 Eigenvalues --- 0.02974 0.03652 0.04565 0.05248 0.05368 Eigenvalues --- 0.05712 0.05862 0.06483 0.06525 0.07405 Eigenvalues --- 0.08035 0.08775 0.09236 0.10409 0.12095 Eigenvalues --- 0.12911 0.14841 0.15843 0.15910 0.15966 Eigenvalues --- 0.15998 0.16002 0.16007 0.16013 0.16115 Eigenvalues --- 0.16831 0.17338 0.18755 0.20316 0.21134 Eigenvalues --- 0.22017 0.22537 0.22824 0.22975 0.23766 Eigenvalues --- 0.23873 0.24106 0.24405 0.24587 0.24934 Eigenvalues --- 0.24990 0.25320 0.25965 0.26861 0.27733 Eigenvalues --- 0.29746 0.30246 0.30971 0.31546 0.32964 Eigenvalues --- 0.33319 0.33931 0.34351 0.34893 0.34978 Eigenvalues --- 0.35070 0.35247 0.35303 0.35344 0.35405 Eigenvalues --- 0.35427 0.35503 0.35646 0.35791 0.35974 Eigenvalues --- 0.36094 0.36574 0.36889 0.40231 0.42074 Eigenvalues --- 0.42532 0.44506 0.45306 0.45808 0.46601 Eigenvalues --- 0.46927 0.47578 0.48194 0.48923 0.50178 Eigenvalues --- 0.50426 0.51214 0.52163 0.53973 0.54093 Eigenvalues --- 0.54327 0.56683 0.57487 0.58718 0.60451 Eigenvalues --- 0.64622 0.67439 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.54471291D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08090 0.91910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 -0.00000 0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 -0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 0.00000 -0.00000 2.04469 R28 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51670 R32 2.79100 -0.00000 -0.00000 0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 -0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 -0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 -0.00000 0.00000 2.04099 R36 2.78877 -0.00000 -0.00000 0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 -0.00000 0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 0.00000 2.04955 R41 2.64424 0.00000 -0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 -0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 -0.00000 0.00000 2.71335 R45 2.61927 0.00000 -0.00000 0.00000 -0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 0.00000 1.86643 A3 1.79340 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0.02304 D91 0.00912 -0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 0.00000 -3.11927 D93 3.13366 0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 -0.00000 -0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 -0.00000 0.00000 -0.00000 3.12383 D100 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 0.00000 -0.00000 3.13364 D104 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 -0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000012 0.000004 NO Predicted change in Energy=-3.296873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669536 5.269937 7.278482 2 9 0 -1.115095 8.032176 3.889947 3 9 0 3.891394 9.710681 3.949313 4 8 0 3.114491 5.648252 4.846613 5 1 0 3.310401 5.419889 3.916278 6 7 0 5.280792 7.424238 0.936322 7 7 0 4.419068 6.009501 2.463443 8 7 0 4.982854 7.078444 3.075656 9 7 0 2.048234 7.513496 8.466226 10 7 0 -0.476328 9.384207 15.405911 11 6 0 4.621290 6.267859 1.183431 12 6 0 5.485263 7.908092 2.148364 13 6 0 4.947653 7.189139 4.523473 14 6 0 3.542152 6.942832 5.040572 15 6 0 2.431910 8.037996 4.930410 16 6 0 1.069209 7.566250 4.581801 17 6 0 0.118703 8.445160 4.213967 18 6 0 0.358889 9.865662 4.401123 19 6 0 1.646206 10.254500 4.347259 20 6 0 2.668995 9.406419 4.438394 21 6 0 3.080872 7.565706 6.292464 22 6 0 2.302057 6.892515 7.351518 23 6 0 1.021358 5.485243 8.851880 24 6 0 1.322206 6.728954 9.333536 25 6 0 0.937311 7.281653 10.646636 26 6 0 0.398969 6.469727 11.652092 27 6 0 0.031699 7.005750 12.875775 28 6 0 0.204942 8.373570 13.114551 29 6 0 0.748835 9.193455 12.120352 30 6 0 1.110813 8.647276 10.898950 31 6 0 -0.171883 8.933108 14.382052 32 1 0 4.280403 5.596801 0.408745 33 1 0 5.976165 8.836701 2.397684 34 1 0 0.844813 6.509506 4.642386 35 1 0 -0.460561 10.489129 4.752852 36 1 0 3.714590 8.343878 6.705533 37 1 0 0.453288 4.697141 9.323774 38 1 0 0.273843 5.404872 11.488613 39 1 0 -0.383114 6.370471 13.650079 40 1 0 0.883745 10.252676 12.308078 41 1 0 1.533087 9.275185 10.123570 42 1 0 5.318201 8.173783 4.796103 43 1 0 5.597743 6.424170 4.956791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183272 0.000000 3 F 5.978313 5.280704 0.000000 4 O 2.853946 4.948505 4.232264 0.000000 5 H 3.744241 5.139042 4.330074 0.977780 0.000000 6 N 7.609545 7.071128 4.029437 4.810130 4.096338 7 N 5.593879 6.062433 4.023057 2.740788 1.920290 8 N 5.649117 6.225565 2.980475 2.944914 2.500910 9 N 2.566653 5.587308 5.350455 4.209233 5.165103 10 N 9.358795 11.612641 12.265284 11.762232 12.730546 11 C 6.845315 6.583628 4.476145 4.009146 3.147369 12 C 6.916483 6.827389 3.005522 4.243581 3.747892 13 C 4.692489 6.153778 2.793478 2.416451 2.485865 14 C 3.363556 4.919406 2.995631 1.377117 1.907118 15 C 3.709018 3.696463 2.427039 2.486728 2.941887 16 C 3.592427 2.338148 3.600466 2.816384 3.173756 17 C 4.677433 1.340821 3.988081 4.147009 4.407700 18 C 5.578322 2.407405 3.564652 5.057504 5.358302 19 C 5.782602 3.573883 2.344135 4.860322 5.131155 20 C 5.116200 4.063087 1.351309 3.806432 4.071416 21 C 2.869609 4.857554 3.278448 2.401717 3.209903 22 C 1.743036 4.995821 4.695003 2.912523 3.871209 23 C 1.715247 5.972610 7.080014 4.522162 5.440971 24 C 2.544133 6.105037 6.669428 4.951028 5.917200 25 C 3.990941 7.101303 7.712387 6.406901 7.375327 26 C 4.709809 8.061298 9.057241 7.373156 8.331952 27 C 6.084837 9.116676 10.094336 8.707115 9.671475 28 C 6.770322 9.324825 9.968920 9.178869 10.147725 29 C 6.299633 8.518354 8.769781 8.430425 9.386599 30 C 4.982608 7.379644 7.560418 7.045542 8.000746 31 C 8.201851 10.572871 11.223052 10.607316 11.575899 32 H 7.356409 6.867403 5.441596 4.588754 3.643486 33 H 7.422334 7.291095 2.741836 4.934839 4.592061 34 H 3.027491 2.593440 4.473202 2.436166 2.791706 35 H 6.177061 2.685077 4.493459 6.018628 6.373163 36 H 3.736259 5.599155 3.081583 3.328980 4.061161 37 H 2.447565 6.565726 8.114246 5.294487 6.158448 38 H 4.437496 8.159142 9.405727 7.228048 8.158503 39 H 6.783936 9.927599 11.114552 9.500308 10.454307 40 H 7.123341 8.932575 8.899924 9.047122 9.983326 41 H 4.914790 6.885927 6.623648 6.595587 7.520149 42 H 5.282735 6.498344 2.261612 3.352193 3.519842 43 H 4.706731 6.984700 3.837681 2.603984 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626935 6.153008 0.000000 10 N 15.695696 14.242929 13.680438 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823767 15.426479 12 C 1.320973 2.200158 1.341864 7.203073 14.611024 13 C 3.610250 2.432011 1.452469 4.904808 12.355781 14 C 4.483245 2.877791 2.440268 3.780550 11.381948 15 C 4.944245 3.761584 3.296690 3.595039 10.954736 16 C 5.571993 4.258223 4.221735 4.006249 11.083997 17 C 6.199387 5.243082 5.179154 4.761596 11.247020 18 C 6.495423 5.925339 5.559362 4.991155 11.046933 19 C 5.731935 5.409024 4.778862 4.963932 11.294084 20 C 4.797398 4.301423 3.553936 4.493544 11.409644 21 C 5.792056 4.344416 3.768662 2.407137 9.950654 22 C 7.092977 5.399512 5.050172 1.301007 8.877004 23 C 9.195571 7.254751 7.183071 2.305865 7.771763 24 C 9.309512 7.570095 7.258343 1.376535 6.867229 25 C 10.638437 8.983633 8.586469 2.458066 5.391642 26 C 11.814017 10.040134 9.743603 3.736211 4.832338 27 C 13.049085 11.342759 10.980052 4.875278 3.509521 28 C 13.227801 11.695887 11.193087 5.073891 2.595351 29 C 12.196363 10.810368 10.208168 4.226503 3.511739 30 C 10.869153 9.437171 8.868927 2.842949 4.834747 31 C 14.587529 13.102579 12.563665 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577838 16.182889 33 H 2.148062 3.228302 2.130206 7.348926 14.530946 34 H 5.852312 4.215815 4.461135 4.132550 11.218858 35 H 7.544706 7.008513 6.639016 5.379367 10.710217 36 H 6.048348 4.892948 4.047940 2.562483 9.713014 37 H 10.054412 8.032051 8.076296 3.348298 7.734672 38 H 11.853194 9.949983 9.785370 4.090181 5.634100 39 H 13.958146 12.179165 11.879110 5.838688 3.489160 40 H 12.516025 11.288041 10.588486 4.859934 3.492936 41 H 10.093405 8.813123 8.148598 2.472997 5.652677 42 H 3.932063 3.306639 2.066921 4.959685 12.149474 43 H 4.155089 2.788909 2.084426 5.108991 12.443482 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061731 3.615560 1.517726 0.000000 15 C 4.686856 4.132749 2.686098 1.563380 0.000000 16 C 5.084488 5.053712 3.897171 2.591248 1.483586 17 C 5.847912 5.775390 4.999214 3.828873 2.455606 18 C 6.439393 5.931839 5.313709 4.368637 2.813880 19 C 5.895272 5.007907 4.508552 3.878458 2.422867 20 C 4.925119 3.926905 3.180543 2.682216 1.473387 21 C 5.491767 4.803321 2.599231 1.472408 1.580950 22 C 6.619239 6.183608 3.883941 2.623135 2.681558 23 C 8.507473 8.410337 6.087213 4.796357 4.887140 24 C 8.804587 8.387377 6.040888 4.837710 4.725733 25 C 10.205475 9.659033 7.320145 6.190957 5.956603 26 C 11.289889 10.874747 8.486771 7.335914 7.195369 27 C 12.582516 12.067846 9.693357 8.585898 8.363933 28 C 12.895338 12.180136 9.884472 8.852859 8.488354 29 C 11.965418 11.114245 8.908418 7.936700 7.474161 30 C 10.600773 9.810961 7.582494 6.567887 6.143289 31 C 14.292713 13.517288 11.244672 10.247854 9.844517 32 H 1.080122 3.133693 4.462259 4.879614 5.460935 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126845 5.450685 4.160450 2.760790 2.222188 35 H 7.509001 6.985552 6.339664 5.355438 3.795520 36 H 5.968715 4.908460 2.759574 2.182834 2.211310 37 H 9.279255 9.333675 7.032230 5.738470 5.863268 38 H 11.217923 10.984773 8.575621 7.390832 7.389223 39 H 13.433982 13.003521 10.601048 9.479394 9.313304 40 H 12.393779 11.396965 9.300574 8.416581 7.856946 41 H 9.925074 9.005140 6.882727 5.942482 5.413634 42 H 4.143625 2.666275 1.086811 2.174709 2.892603 43 H 3.900787 3.178354 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723982 4.034373 3.615482 2.644890 22 C 3.105666 4.125768 4.617394 4.556167 3.865313 23 C 4.750416 5.575493 6.279822 6.589981 6.129371 24 C 4.831568 5.532067 5.924155 6.115342 5.739780 25 C 6.072941 6.588102 6.783664 7.001607 6.786430 26 C 7.186139 7.701077 8.006905 8.321099 8.112621 27 C 8.377385 8.781024 8.950188 9.268042 9.160127 28 C 8.614321 8.901289 8.841598 9.081880 9.078217 29 C 7.718819 7.966676 7.758247 7.896332 7.921164 30 C 6.409112 6.761223 6.653691 6.767161 6.689022 31 C 9.972639 10.183933 10.038442 10.283414 10.352340 32 H 5.621823 6.317643 7.038503 6.644174 5.774764 33 H 5.519296 6.145083 6.051968 4.955758 3.927652 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375907 4.345901 3.672893 2.713333 37 H 5.576509 6.345843 7.138278 7.554667 7.138179 38 H 7.280674 7.885930 8.374866 8.740778 8.453089 39 H 9.261360 9.674520 9.915145 10.283301 10.167963 40 H 8.182092 8.328687 7.933800 7.997249 8.113889 41 H 5.817804 6.132930 5.871439 5.859832 5.799029 42 H 4.297552 5.239018 5.254830 4.244337 2.943746 43 H 4.685359 5.886941 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213380 4.271899 2.796292 29 C 6.484769 5.518025 4.950556 3.764155 2.421229 30 C 5.125489 4.133101 3.767884 2.484989 1.399533 31 C 8.825624 7.727407 6.625285 5.707725 4.232133 32 H 6.319305 7.334495 9.050986 9.470194 10.900890 33 H 5.016718 6.466792 8.799945 8.614405 9.790477 34 H 2.972924 3.099943 4.335910 4.720481 6.054402 35 H 4.843404 5.226926 6.636037 6.188686 6.854096 36 H 1.085254 2.125795 4.475724 3.903573 4.936993 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288766 4.841724 2.741824 2.737995 2.161347 39 H 8.219627 6.866916 5.077290 4.655016 3.405061 40 H 6.945126 6.153842 5.890047 4.632145 3.404443 41 H 4.471614 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155589 6.491567 6.216414 7.363208 43 H 3.069490 4.100684 6.082484 6.126092 7.404677 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926457 13.246262 13.629282 12.750279 11.375241 33 H 11.061273 12.185214 12.180835 11.044569 9.796890 34 H 7.023983 8.288311 8.698375 7.945612 6.617054 35 H 8.030809 8.852012 8.650808 7.577695 6.605767 36 H 6.242935 7.309320 7.307121 6.231994 4.945347 37 H 2.926786 4.257243 5.286567 5.303304 4.303149 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608557 9.725868 9.766366 8.692724 7.427722 43 H 8.476815 9.696875 9.971535 9.082811 7.770714 31 32 33 34 35 31 C 0.000000 32 H 15.040183 0.000000 33 H 13.469702 4.162744 0.000000 34 H 10.088043 5.528112 6.065089 0.000000 35 H 9.758383 8.079783 7.050445 4.189703 0.000000 36 H 8.624431 6.893193 4.890312 3.982100 5.083990 37 H 6.627250 9.743405 9.777978 5.035211 7.434754 38 H 4.584660 11.783583 11.266717 6.958235 8.471097 39 H 2.673483 14.059867 13.158233 9.092065 9.804589 40 H 2.675253 13.221519 11.231813 8.530865 7.677532 41 H 4.599849 10.745049 8.923145 6.177870 5.856014 42 H 11.072851 5.192954 2.573867 4.775422 6.225496 43 H 11.332207 4.806729 3.537307 4.764082 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584402 2.284647 0.000000 39 H 8.301339 4.713440 2.456808 0.000000 40 H 6.560922 6.321023 4.954261 4.298536 0.000000 41 H 4.160441 4.771178 4.292827 4.954337 2.479759 42 H 2.499285 7.500282 8.826217 10.684092 8.967495 43 H 3.207748 6.965529 8.488084 10.552099 9.535232 41 42 43 41 H 0.000000 42 H 6.627374 0.000000 43 H 7.165565 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237886 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886036090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545201193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000020 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2568. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3251 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2568. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2507 858. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001241 -0.000000215 0.000000169 2 9 -0.000000262 -0.000001867 0.000000059 3 9 -0.000001178 0.000000669 -0.000000189 4 8 0.000000919 0.000000339 0.000000148 5 1 0.000001080 0.000000405 0.000000083 6 7 -0.000000009 0.000001224 0.000000015 7 7 0.000000674 0.000000865 0.000000054 8 7 0.000000287 0.000001203 -0.000000016 9 7 0.000000015 0.000000035 -0.000000036 10 7 -0.000000817 -0.000000792 -0.000000073 11 6 0.000000562 0.000000927 0.000000059 12 6 -0.000000251 0.000001411 -0.000000146 13 6 0.000000181 0.000001261 -0.000000070 14 6 0.000000392 0.000000624 0.000000025 15 6 -0.000000294 -0.000000008 -0.000000052 16 6 -0.000000043 -0.000000704 -0.000000017 17 6 -0.000000516 -0.000001308 -0.000000020 18 6 -0.000001278 -0.000001084 -0.000000098 19 6 -0.000001344 -0.000000385 -0.000000167 20 6 -0.000000907 0.000000107 -0.000000134 21 6 -0.000000097 0.000000426 0.000000043 22 6 0.000000422 0.000000090 0.000000047 23 6 0.000001133 -0.000000451 0.000000165 24 6 0.000000480 -0.000000264 0.000000088 25 6 0.000000236 -0.000000385 0.000000015 26 6 0.000000613 -0.000000588 0.000000105 27 6 0.000000346 -0.000000725 0.000000041 28 6 -0.000000315 -0.000000603 -0.000000005 29 6 -0.000000694 -0.000000401 -0.000000092 30 6 -0.000000423 -0.000000286 -0.000000020 31 6 -0.000000539 -0.000000738 -0.000000059 32 1 0.000000895 0.000000683 0.000000098 33 1 -0.000000691 0.000001643 -0.000000142 34 1 0.000000518 -0.000000818 0.000000093 35 1 -0.000001549 -0.000001491 -0.000000122 36 1 -0.000000398 0.000000791 -0.000000083 37 1 0.000001544 -0.000000739 0.000000230 38 1 0.000001174 -0.000000676 0.000000165 39 1 0.000000699 -0.000000867 0.000000100 40 1 -0.000001251 -0.000000319 -0.000000139 41 1 -0.000000775 -0.000000134 -0.000000066 42 1 -0.000000335 0.000001497 -0.000000079 43 1 0.000000553 0.000001646 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000062 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 20 63 DE= 0.00D+00 DEPred=-3.30D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00149 0.00238 0.00452 0.00852 0.00963 Eigenvalues --- 0.01334 0.01568 0.01577 0.01642 0.01819 Eigenvalues --- 0.01857 0.01930 0.02006 0.02044 0.02097 Eigenvalues --- 0.02109 0.02151 0.02164 0.02196 0.02205 Eigenvalues --- 0.02212 0.02233 0.02264 0.02329 0.02366 Eigenvalues --- 0.02439 0.02518 0.02540 0.02599 0.02837 Eigenvalues --- 0.02904 0.03625 0.04517 0.05242 0.05398 Eigenvalues --- 0.05700 0.05856 0.06449 0.06507 0.07449 Eigenvalues --- 0.08006 0.08709 0.09216 0.10626 0.12072 Eigenvalues --- 0.12907 0.14380 0.15816 0.15857 0.15967 Eigenvalues --- 0.15995 0.16003 0.16004 0.16013 0.16128 Eigenvalues --- 0.16728 0.17298 0.18787 0.20243 0.21254 Eigenvalues --- 0.22012 0.22510 0.22638 0.22917 0.23717 Eigenvalues --- 0.23876 0.24098 0.24365 0.24620 0.24893 Eigenvalues --- 0.24949 0.25130 0.25956 0.26794 0.27622 Eigenvalues --- 0.29738 0.30057 0.31039 0.31637 0.33024 Eigenvalues --- 0.33270 0.33698 0.34361 0.34788 0.34993 Eigenvalues --- 0.35074 0.35245 0.35279 0.35332 0.35400 Eigenvalues --- 0.35426 0.35504 0.35649 0.35792 0.35969 Eigenvalues --- 0.36058 0.36528 0.36908 0.40304 0.42021 Eigenvalues --- 0.42530 0.44621 0.45461 0.45814 0.46467 Eigenvalues --- 0.47086 0.47355 0.48220 0.49163 0.50133 Eigenvalues --- 0.50372 0.51334 0.52004 0.53615 0.54057 Eigenvalues --- 0.54290 0.56651 0.57405 0.58666 0.60476 Eigenvalues --- 0.64629 0.67277 1.28406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.06720074D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61412 0.38588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 -0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 0.00000 -0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 -0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 -0.00000 0.00000 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D109 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.298497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669547 5.269934 7.278485 2 9 0 -1.115096 8.032176 3.889959 3 9 0 3.891394 9.710680 3.949310 4 8 0 3.114494 5.648252 4.846613 5 1 0 3.310402 5.419889 3.916277 6 7 0 5.280785 7.424239 0.936319 7 7 0 4.419065 6.009502 2.463441 8 7 0 4.982853 7.078445 3.075653 9 7 0 2.048238 7.513496 8.466227 10 7 0 -0.476341 9.384210 15.405904 11 6 0 4.621284 6.267861 1.183429 12 6 0 5.485260 7.908093 2.148360 13 6 0 4.947655 7.189139 4.523471 14 6 0 3.542154 6.942831 5.040571 15 6 0 2.431912 8.037996 4.930412 16 6 0 1.069210 7.566250 4.581807 17 6 0 0.118703 8.445159 4.213975 18 6 0 0.358890 9.865661 4.401131 19 6 0 1.646206 10.254499 4.347262 20 6 0 2.668996 9.406418 4.438395 21 6 0 3.080877 7.565705 6.292465 22 6 0 2.302063 6.892514 7.351519 23 6 0 1.021366 5.485240 8.851882 24 6 0 1.322211 6.728952 9.333536 25 6 0 0.937313 7.281652 10.646635 26 6 0 0.398963 6.469728 11.652089 27 6 0 0.031690 7.005752 12.875770 28 6 0 0.204936 8.373571 13.114547 29 6 0 0.748837 9.193455 12.120351 30 6 0 1.110819 8.647275 10.898951 31 6 0 -0.171892 8.933111 14.382047 32 1 0 4.280394 5.596802 0.408743 33 1 0 5.976162 8.836702 2.397679 34 1 0 0.844814 6.509505 4.642393 35 1 0 -0.460560 10.489128 4.752862 36 1 0 3.714595 8.343878 6.705533 37 1 0 0.453298 4.697137 9.323777 38 1 0 0.273833 5.404874 11.488609 39 1 0 -0.383130 6.370475 13.650072 40 1 0 0.883751 10.252675 12.308078 41 1 0 1.533099 9.275183 10.123573 42 1 0 5.318203 8.173783 4.796099 43 1 0 5.597746 6.424170 4.956787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183273 0.000000 3 F 5.978314 5.280704 0.000000 4 O 2.853944 4.948506 4.232263 0.000000 5 H 3.744240 5.139043 4.330073 0.977780 0.000000 6 N 7.609543 7.071129 4.029434 4.810130 4.096338 7 N 5.593877 6.062433 4.023055 2.740788 1.920289 8 N 5.649115 6.225566 2.980474 2.944914 2.500909 9 N 2.566652 5.587301 5.350456 4.209233 5.165103 10 N 9.358795 11.612622 12.265285 11.762232 12.730545 11 C 6.845313 6.583628 4.476142 4.009145 3.147368 12 C 6.916482 6.827390 3.005520 4.243581 3.747892 13 C 4.692488 6.153779 2.793478 2.416451 2.485865 14 C 3.363555 4.919406 2.995631 1.377117 1.907118 15 C 3.709018 3.696463 2.427039 2.486728 2.941887 16 C 3.592428 2.338148 3.600466 2.816385 3.173757 17 C 4.677434 1.340821 3.988081 4.147009 4.407701 18 C 5.578324 2.407405 3.564652 5.057505 5.358302 19 C 5.782603 3.573883 2.344135 4.860322 5.131155 20 C 5.116201 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857553 3.278449 2.401718 3.209903 22 C 1.743036 4.995818 4.695004 2.912522 3.871208 23 C 1.715247 5.972607 7.080015 4.522160 5.440969 24 C 2.544133 6.105030 6.669429 4.951027 5.917199 25 C 3.990941 7.101292 7.712388 6.406901 7.375326 26 C 4.709809 8.061283 9.057242 7.373157 8.331952 27 C 6.084837 9.116659 10.094337 8.707115 9.671475 28 C 6.770323 9.324809 9.968921 9.178869 10.147725 29 C 6.299633 8.518343 8.769782 8.430425 9.386598 30 C 4.982608 7.379635 7.560419 7.045541 8.000745 31 C 8.201851 10.572854 11.223053 10.607316 11.575899 32 H 7.356407 6.867402 5.441593 4.588753 3.643485 33 H 7.422333 7.291097 2.741835 4.934839 4.592061 34 H 3.027491 2.593440 4.473202 2.436167 2.791707 35 H 6.177063 2.685077 4.493459 6.018628 6.373164 36 H 3.736258 5.599154 3.081585 3.328980 4.061161 37 H 2.447565 6.565723 8.114247 5.294485 6.158446 38 H 4.437495 8.159125 9.405728 7.228049 8.158503 39 H 6.783936 9.927579 11.114553 9.500308 10.454307 40 H 7.123341 8.932566 8.899925 9.047121 9.983325 41 H 4.914790 6.885924 6.623649 6.595586 7.520147 42 H 5.282733 6.498344 2.261612 3.352193 3.519842 43 H 4.706728 6.984701 3.837681 2.603984 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626934 6.153009 0.000000 10 N 15.695696 14.242929 13.680440 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426478 12 C 1.320973 2.200158 1.341864 7.203073 14.611025 13 C 3.610250 2.432011 1.452469 4.904809 12.355785 14 C 4.483244 2.877791 2.440268 3.780550 11.381949 15 C 4.944244 3.761584 3.296690 3.595038 10.954733 16 C 5.571993 4.258223 4.221735 4.006245 11.083988 17 C 6.199387 5.243082 5.179155 4.761590 11.247007 18 C 6.495423 5.925338 5.559362 4.991151 11.046920 19 C 5.731934 5.409023 4.778862 4.963930 11.294076 20 C 4.797397 4.301422 3.553936 4.493543 11.409640 21 C 5.792056 4.344415 3.768662 2.407137 9.950655 22 C 7.092976 5.399511 5.050171 1.301007 8.877004 23 C 9.195570 7.254749 7.183070 2.305865 7.771763 24 C 9.309511 7.570094 7.258343 1.376535 6.867229 25 C 10.638437 8.983632 8.586470 2.458066 5.391642 26 C 11.814017 10.040134 9.743605 3.736211 4.832338 27 C 13.049085 11.342759 10.980054 4.875278 3.509521 28 C 13.227801 11.695887 11.193089 5.073891 2.595351 29 C 12.196362 10.810367 10.208169 4.226503 3.511739 30 C 10.869152 9.437170 8.868927 2.842949 4.834747 31 C 14.587529 13.102579 12.563667 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182887 33 H 2.148062 3.228302 2.130206 7.348927 14.530949 34 H 5.852312 4.215816 4.461135 4.132545 11.218848 35 H 7.544706 7.008512 6.639016 5.379362 10.710200 36 H 6.048348 4.892948 4.047941 2.562484 9.713017 37 H 10.054410 8.032049 8.076295 3.348298 7.734673 38 H 11.853195 9.949984 9.785373 4.090182 5.634100 39 H 13.958147 12.179166 11.879112 5.838689 3.489160 40 H 12.516024 11.288040 10.588486 4.859933 3.492937 41 H 10.093403 8.813121 8.148597 2.472996 5.652677 42 H 3.932063 3.306639 2.066921 4.959686 12.149479 43 H 4.155089 2.788909 2.084426 5.108993 12.443489 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615560 1.517726 0.000000 15 C 4.686855 4.132749 2.686098 1.563381 0.000000 16 C 5.084487 5.053712 3.897171 2.591248 1.483586 17 C 5.847912 5.775391 4.999215 3.828873 2.455606 18 C 6.439393 5.931839 5.313709 4.368637 2.813880 19 C 5.895270 5.007906 4.508552 3.878458 2.422867 20 C 4.925117 3.926905 3.180542 2.682216 1.473387 21 C 5.491767 4.803321 2.599231 1.472408 1.580950 22 C 6.619238 6.183607 3.883941 2.623135 2.681558 23 C 8.507471 8.410336 6.087212 4.796356 4.887139 24 C 8.804586 8.387377 6.040889 4.837710 4.725731 25 C 10.205474 9.659033 7.320147 6.190957 5.956601 26 C 11.289889 10.874749 8.486775 7.335915 7.195366 27 C 12.582515 12.067848 9.693361 8.585899 8.363929 28 C 12.895337 12.180137 9.884475 8.852860 8.488351 29 C 11.965417 11.114245 8.908419 7.936700 7.474159 30 C 10.600771 9.810961 7.582494 6.567886 6.143286 31 C 14.292712 13.517290 11.244676 10.247855 9.844513 32 H 1.080122 3.133693 4.462259 4.879613 5.460934 33 H 3.147863 1.079564 2.879458 4.061529 4.428812 34 H 5.126845 5.450686 4.160450 2.760790 2.222188 35 H 7.509001 6.985553 6.339664 5.355438 3.795519 36 H 5.968715 4.908460 2.759575 2.182834 2.211310 37 H 9.279253 9.333674 7.032229 5.738469 5.863268 38 H 11.217923 10.984776 8.575626 7.390833 7.389221 39 H 13.433981 13.003523 10.601053 9.479395 9.313300 40 H 12.393777 11.396965 9.300574 8.416580 7.856944 41 H 9.925072 9.005139 6.882726 5.942480 5.413633 42 H 4.143625 2.666275 1.086811 2.174709 2.892603 43 H 3.900787 3.178354 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723981 4.034372 3.615482 2.644891 22 C 3.105664 4.125766 4.617393 4.556166 3.865313 23 C 4.750414 5.575491 6.279821 6.589981 6.129371 24 C 4.831564 5.532061 5.924150 6.115340 5.739779 25 C 6.072935 6.588094 6.783657 7.001603 6.786428 26 C 7.186131 7.701065 8.006894 8.321093 8.112618 27 C 8.377376 8.781011 8.950176 9.268035 9.160124 28 C 8.614313 8.901277 8.841587 9.081874 9.078214 29 C 7.718813 7.966667 7.758239 7.896328 7.921162 30 C 6.409107 6.761216 6.653686 6.767158 6.689021 31 C 9.972631 10.183920 10.038430 10.283407 10.352337 32 H 5.621822 6.317642 7.038502 6.644172 5.774762 33 H 5.519297 6.145085 6.051969 4.955758 3.927651 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375906 4.345901 3.672893 2.713334 37 H 5.576507 6.345841 7.138277 7.554667 7.138179 38 H 7.280665 7.885917 8.374855 8.740772 8.453086 39 H 9.261350 9.674506 9.915131 10.283293 10.167960 40 H 8.182087 8.328680 7.933793 7.997245 8.113887 41 H 5.817802 6.132927 5.871437 5.859831 5.799029 42 H 4.297553 5.239019 5.254830 4.244336 2.943746 43 H 4.685359 5.886941 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721805 3.032781 2.509038 1.399992 27 C 7.276743 5.973673 4.413965 3.780143 2.421841 28 C 7.447448 6.309038 5.213380 4.271899 2.796292 29 C 6.484769 5.518025 4.950557 3.764155 2.421229 30 C 5.125489 4.133101 3.767885 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232133 32 H 6.319304 7.334494 9.050983 9.470192 10.900888 33 H 5.016719 6.466792 8.799945 8.614405 9.790478 34 H 2.972923 3.099941 4.335907 4.720476 6.054395 35 H 4.843403 5.226924 6.636035 6.188681 6.854087 36 H 1.085254 2.125795 4.475724 3.903574 4.936994 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288767 4.841725 2.741823 2.737995 2.161347 39 H 8.219628 6.866917 5.077290 4.655016 3.405061 40 H 6.945126 6.153842 5.890048 4.632145 3.404444 41 H 4.471613 3.735332 4.030227 2.674308 2.145395 42 H 2.759438 4.155589 6.491567 6.216416 7.363211 43 H 3.069490 4.100685 6.082484 6.126094 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926455 13.246259 13.629279 12.750277 11.375238 33 H 11.061275 12.185217 12.180837 11.044571 9.796891 34 H 7.023974 8.288301 8.698367 7.945606 6.617049 35 H 8.030796 8.851997 8.650794 7.577684 6.605760 36 H 6.242938 7.309323 7.307124 6.231994 4.945347 37 H 2.926785 4.257243 5.286568 5.303305 4.303150 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608561 9.725873 9.766370 8.692726 7.427723 43 H 8.476821 9.696882 9.971540 9.082813 7.770716 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469705 4.162744 0.000000 34 H 10.088034 5.528112 6.065090 0.000000 35 H 9.758367 8.079781 7.050446 4.189703 0.000000 36 H 8.624434 6.893193 4.890313 3.982099 5.083989 37 H 6.627250 9.743402 9.777978 5.035208 7.434754 38 H 4.584660 11.783581 11.266720 6.958226 8.471083 39 H 2.673483 14.059865 13.158237 9.092054 9.804572 40 H 2.675254 13.221517 11.231814 8.530860 7.677523 41 H 4.599849 10.745047 8.923145 6.177868 5.856012 42 H 11.072855 5.192954 2.573867 4.775422 6.225495 43 H 11.332213 4.806730 3.537306 4.764083 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584406 2.284644 0.000000 39 H 8.301343 4.713438 2.456808 0.000000 40 H 6.560922 6.321024 4.954261 4.298536 0.000000 41 H 4.160439 4.771179 4.292827 4.954337 2.479759 42 H 2.499285 7.500282 8.826223 10.684098 8.967496 43 H 3.207748 6.965528 8.488092 10.552107 9.535234 41 42 43 41 H 0.000000 42 H 6.627373 0.000000 43 H 7.165564 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641716 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888667219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547832272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000011 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2660 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001151 -0.000000230 0.000000164 2 9 -0.000000227 -0.000001878 0.000000004 3 9 -0.000001147 0.000000698 -0.000000116 4 8 0.000000925 0.000000348 0.000000112 5 1 0.000001078 0.000000398 0.000000121 6 7 0.000000016 0.000001204 -0.000000053 7 7 0.000000725 0.000000897 0.000000045 8 7 0.000000239 0.000001187 0.000000006 9 7 0.000000104 0.000000039 0.000000034 10 7 -0.000000762 -0.000000784 0.000000021 11 6 0.000000582 0.000000883 0.000000062 12 6 -0.000000275 0.000001429 -0.000000081 13 6 0.000000142 0.000001276 -0.000000058 14 6 0.000000381 0.000000658 0.000000038 15 6 -0.000000311 -0.000000023 -0.000000056 16 6 -0.000000020 -0.000000716 0.000000018 17 6 -0.000000564 -0.000001214 -0.000000042 18 6 -0.000001202 -0.000001115 -0.000000144 19 6 -0.000001400 -0.000000456 -0.000000144 20 6 -0.000000978 0.000000136 -0.000000134 21 6 -0.000000021 0.000000430 0.000000046 22 6 0.000000387 0.000000100 0.000000033 23 6 0.000001084 -0.000000484 0.000000148 24 6 0.000000506 -0.000000273 0.000000043 25 6 0.000000204 -0.000000394 0.000000038 26 6 0.000000670 -0.000000624 0.000000171 27 6 0.000000468 -0.000000545 0.000000153 28 6 -0.000000326 -0.000000558 0.000000111 29 6 -0.000000853 -0.000000471 0.000000039 30 6 -0.000000545 -0.000000221 -0.000000031 31 6 -0.000000480 -0.000000884 -0.000000436 32 1 0.000000926 0.000000667 0.000000093 33 1 -0.000000702 0.000001671 -0.000000146 34 1 0.000000517 -0.000000845 0.000000094 35 1 -0.000001539 -0.000001488 -0.000000163 36 1 -0.000000398 0.000000781 -0.000000086 37 1 0.000001536 -0.000000717 0.000000214 38 1 0.000001250 -0.000000686 0.000000178 39 1 0.000000815 -0.000000874 0.000000096 40 1 -0.000001314 -0.000000346 -0.000000188 41 1 -0.000000854 -0.000000111 -0.000000126 42 1 -0.000000338 0.000001487 -0.000000091 43 1 0.000000552 0.000001653 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000684 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 0.000000077 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 20 64 DE= -9.09D-13 DEPred=-9.30D-12 R= 9.78D-02 Trust test= 9.78D-02 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00212 0.00222 0.00339 0.00916 0.00931 Eigenvalues --- 0.01339 0.01560 0.01589 0.01631 0.01818 Eigenvalues --- 0.01858 0.01925 0.02003 0.02052 0.02094 Eigenvalues --- 0.02107 0.02151 0.02163 0.02196 0.02206 Eigenvalues --- 0.02212 0.02236 0.02254 0.02333 0.02374 Eigenvalues --- 0.02447 0.02518 0.02544 0.02614 0.02770 Eigenvalues --- 0.02948 0.03628 0.04547 0.05252 0.05373 Eigenvalues --- 0.05714 0.05855 0.06468 0.06520 0.07322 Eigenvalues --- 0.08037 0.08768 0.09237 0.10482 0.12070 Eigenvalues --- 0.12915 0.14679 0.15839 0.15848 0.15966 Eigenvalues --- 0.15997 0.16002 0.16003 0.16014 0.16121 Eigenvalues --- 0.16764 0.17305 0.18798 0.20327 0.21213 Eigenvalues --- 0.22008 0.22539 0.22771 0.22934 0.23754 Eigenvalues --- 0.23858 0.24089 0.24388 0.24609 0.24935 Eigenvalues --- 0.24980 0.25278 0.25967 0.26821 0.27615 Eigenvalues --- 0.29667 0.29957 0.30993 0.31562 0.32945 Eigenvalues --- 0.33303 0.33709 0.34349 0.34828 0.34969 Eigenvalues --- 0.35061 0.35244 0.35295 0.35347 0.35399 Eigenvalues --- 0.35427 0.35503 0.35651 0.35789 0.35970 Eigenvalues --- 0.36045 0.36562 0.36896 0.40357 0.42008 Eigenvalues --- 0.42519 0.44261 0.45017 0.45817 0.46528 Eigenvalues --- 0.47039 0.47435 0.48157 0.49020 0.50183 Eigenvalues --- 0.50357 0.51282 0.52092 0.53681 0.54028 Eigenvalues --- 0.54290 0.56691 0.57342 0.58692 0.60417 Eigenvalues --- 0.64622 0.67429 1.28430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.51273489D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44837 0.55163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000005 0.000004 NO Predicted change in Energy=-5.925605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669543 5.269934 7.278486 2 9 0 -1.115095 8.032173 3.889951 3 9 0 3.891394 9.710679 3.949312 4 8 0 3.114492 5.648251 4.846613 5 1 0 3.310398 5.419890 3.916277 6 7 0 5.280793 7.424242 0.936322 7 7 0 4.419057 6.009508 2.463439 8 7 0 4.982853 7.078446 3.075655 9 7 0 2.048235 7.513496 8.466227 10 7 0 -0.476334 9.384210 15.405907 11 6 0 4.621281 6.267868 1.183428 12 6 0 5.485269 7.908091 2.148365 13 6 0 4.947654 7.189138 4.523472 14 6 0 3.542153 6.942830 5.040572 15 6 0 2.431911 8.037995 4.930411 16 6 0 1.069210 7.566248 4.581803 17 6 0 0.118703 8.445157 4.213970 18 6 0 0.358889 9.865659 4.401125 19 6 0 1.646206 10.254497 4.347259 20 6 0 2.668995 9.406417 4.438394 21 6 0 3.080874 7.565704 6.292465 22 6 0 2.302060 6.892513 7.351519 23 6 0 1.021363 5.485241 8.851883 24 6 0 1.322209 6.728953 9.333537 25 6 0 0.937312 7.281653 10.646636 26 6 0 0.398966 6.469728 11.652092 27 6 0 0.031695 7.005752 12.875773 28 6 0 0.204939 8.373572 13.114549 29 6 0 0.748835 9.193455 12.120351 30 6 0 1.110815 8.647276 10.898950 31 6 0 -0.171888 8.933111 14.382050 32 1 0 4.280387 5.596814 0.408741 33 1 0 5.976178 8.836695 2.397686 34 1 0 0.844814 6.509503 4.642390 35 1 0 -0.460561 10.489126 4.752854 36 1 0 3.714592 8.343878 6.705533 37 1 0 0.453295 4.697137 9.323778 38 1 0 0.273840 5.404874 11.488612 39 1 0 -0.383121 6.370474 13.650076 40 1 0 0.883747 10.252676 12.308077 41 1 0 1.533092 9.275184 10.123571 42 1 0 5.318203 8.173782 4.796103 43 1 0 5.597744 6.424168 4.956788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183275 0.000000 3 F 5.978313 5.280704 0.000000 4 O 2.853945 4.948505 4.232263 0.000000 5 H 3.744241 5.139038 4.330071 0.977780 0.000000 6 N 7.609547 7.071130 4.029433 4.810133 4.096342 7 N 5.593878 6.062421 4.023047 2.740787 1.920290 8 N 5.649117 6.225564 2.980471 2.944915 2.500911 9 N 2.566653 5.587306 5.350455 4.209233 5.165103 10 N 9.358795 11.612634 12.265284 11.762232 12.730545 11 C 6.845316 6.583619 4.476136 4.009147 3.147371 12 C 6.916486 6.827395 3.005523 4.243584 3.747896 13 C 4.692489 6.153778 2.793477 2.416451 2.485866 14 C 3.363556 4.919406 2.995631 1.377117 1.907118 15 C 3.709018 3.696463 2.427039 2.486728 2.941884 16 C 3.592430 2.338148 3.600466 2.816384 3.173752 17 C 4.677435 1.340821 3.988081 4.147008 4.407696 18 C 5.578325 2.407405 3.564652 5.057504 5.358297 19 C 5.782603 3.573883 2.344135 4.860322 5.131151 20 C 5.116201 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857554 3.278449 2.401718 3.209902 22 C 1.743036 4.995821 4.695003 2.912523 3.871208 23 C 1.715247 5.972611 7.080014 4.522161 5.440970 24 C 2.544133 6.105036 6.669429 4.951028 5.917199 25 C 3.990941 7.101299 7.712388 6.406901 7.375326 26 C 4.709809 8.061293 9.057242 7.373157 8.331952 27 C 6.084837 9.116670 10.094336 8.707115 9.671475 28 C 6.770323 9.324819 9.968921 9.178869 10.147725 29 C 6.299633 8.518350 8.769782 8.430425 9.386598 30 C 4.982608 7.379641 7.560418 7.045542 8.000745 31 C 8.201850 10.572864 11.223052 10.607316 11.575899 32 H 7.356409 6.867389 5.441584 4.588755 3.643486 33 H 7.422338 7.291109 2.741845 4.934843 4.592065 34 H 3.027493 2.593440 4.473202 2.436166 2.791703 35 H 6.177064 2.685077 4.493459 6.018628 6.373159 36 H 3.736259 5.599155 3.081584 3.328980 4.061161 37 H 2.447565 6.565728 8.114247 5.294487 6.158447 38 H 4.437495 8.159136 9.405728 7.228049 8.158503 39 H 6.783936 9.927592 11.114552 9.500309 10.454307 40 H 7.123341 8.932572 8.899925 9.047121 9.983324 41 H 4.914790 6.885927 6.623649 6.595586 7.520147 42 H 5.282733 6.498345 2.261613 3.352193 3.519843 43 H 4.706729 6.984700 3.837681 2.603983 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626932 6.153009 0.000000 10 N 15.695696 14.242926 13.680438 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320973 2.200158 1.341864 7.203075 14.611025 13 C 3.610250 2.432011 1.452469 4.904809 12.355783 14 C 4.483246 2.877788 2.440268 3.780550 11.381948 15 C 4.944246 3.761576 3.296689 3.595038 10.954734 16 C 5.571995 4.258213 4.221734 4.006247 11.083993 17 C 6.199388 5.243070 5.179152 4.761594 11.247015 18 C 6.495423 5.925326 5.559359 4.991154 11.046928 19 C 5.731934 5.409012 4.778859 4.963931 11.294081 20 C 4.797397 4.301412 3.553934 4.493543 11.409642 21 C 5.792057 4.344412 3.768662 2.407137 9.950654 22 C 7.092978 5.399509 5.050172 1.301007 8.877004 23 C 9.195573 7.254750 7.183071 2.305865 7.771763 24 C 9.309513 7.570093 7.258343 1.376535 6.867229 25 C 10.638438 8.983630 8.586469 2.458066 5.391642 26 C 11.814019 10.040133 9.743604 3.736211 4.832338 27 C 13.049087 11.342757 10.980053 4.875278 3.509521 28 C 13.227802 11.695885 11.193088 5.073891 2.595351 29 C 12.196363 10.810365 10.208168 4.226503 3.511738 30 C 10.869153 9.437168 8.868927 2.842949 4.834746 31 C 14.587529 13.102576 12.563666 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182885 33 H 2.148062 3.228302 2.130206 7.348931 14.530950 34 H 5.852315 4.215808 4.461135 4.132548 11.218854 35 H 7.544706 7.008500 6.639014 5.379365 10.710211 36 H 6.048348 4.892945 4.047940 2.562484 9.713015 37 H 10.054414 8.032050 8.076296 3.348298 7.734672 38 H 11.853196 9.949983 9.785372 4.090181 5.634100 39 H 13.958148 12.179165 11.879111 5.838689 3.489160 40 H 12.516025 11.288037 10.588486 4.859934 3.492936 41 H 10.093404 8.813118 8.148597 2.472996 5.652676 42 H 3.932063 3.306639 2.066921 4.959685 12.149475 43 H 4.155088 2.788913 2.084426 5.108993 12.443487 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615562 1.517726 0.000000 15 C 4.686850 4.132753 2.686098 1.563380 0.000000 16 C 5.084481 5.053717 3.897171 2.591248 1.483586 17 C 5.847904 5.775396 4.999214 3.828873 2.455606 18 C 6.439383 5.931844 5.313709 4.368637 2.813880 19 C 5.895262 5.007910 4.508552 3.878458 2.422867 20 C 4.925110 3.926909 3.180542 2.682215 1.473387 21 C 5.491766 4.803323 2.599231 1.472408 1.580950 22 C 6.619238 6.183610 3.883941 2.623135 2.681558 23 C 8.507473 8.410340 6.087213 4.796357 4.887140 24 C 8.804586 8.387379 6.040889 4.837710 4.725732 25 C 10.205474 9.659035 7.320146 6.190957 5.956602 26 C 11.289889 10.874750 8.486773 7.335914 7.195368 27 C 12.582516 12.067849 9.693359 8.585898 8.363931 28 C 12.895336 12.180138 9.884474 8.852860 8.488353 29 C 11.965415 11.114246 8.908419 7.936700 7.474160 30 C 10.600770 9.810963 7.582494 6.567887 6.143288 31 C 14.292711 13.517290 11.244674 10.247854 9.844515 32 H 1.080122 3.133693 4.462259 4.879612 5.460927 33 H 3.147863 1.079564 2.879458 4.061533 4.428820 34 H 5.126842 5.450691 4.160450 2.760790 2.222188 35 H 7.508991 6.985557 6.339663 5.355438 3.795519 36 H 5.968713 4.908461 2.759575 2.182834 2.211311 37 H 9.279256 9.333677 7.032230 5.738469 5.863269 38 H 11.217924 10.984777 8.575623 7.390833 7.389222 39 H 13.433982 13.003524 10.601050 9.479395 9.313302 40 H 12.393775 11.396966 9.300574 8.416581 7.856945 41 H 9.925070 9.005141 6.882727 5.942481 5.413634 42 H 4.143624 2.666275 1.086811 2.174709 2.892604 43 H 3.900789 3.178352 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723982 4.034373 3.615482 2.644890 22 C 3.105666 4.125768 4.617395 4.556167 3.865313 23 C 4.750416 5.575494 6.279823 6.589982 6.129371 24 C 4.831567 5.532065 5.924154 6.115341 5.739779 25 C 6.072939 6.588100 6.783662 7.001606 6.786429 26 C 7.186136 7.701073 8.006901 8.321097 8.112620 27 C 8.377382 8.781019 8.950184 9.268039 9.160126 28 C 8.614318 8.901285 8.841594 9.081878 9.078216 29 C 7.718817 7.966673 7.758245 7.896330 7.921163 30 C 6.409111 6.761221 6.653690 6.767160 6.689021 31 C 9.972636 10.183928 10.038437 10.283411 10.352339 32 H 5.621813 6.317629 7.038488 6.644159 5.774752 33 H 5.519307 6.145096 6.051981 4.955770 3.927662 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375907 4.345901 3.672893 2.713334 37 H 5.576510 6.345844 7.138280 7.554669 7.138180 38 H 7.280670 7.885925 8.374862 8.740776 8.453088 39 H 9.261356 9.674515 9.915140 10.283297 10.167962 40 H 8.182090 8.328685 7.933798 7.997247 8.113888 41 H 5.817804 6.132930 5.871440 5.859832 5.799029 42 H 4.297553 5.239020 5.254831 4.244338 2.943747 43 H 4.685358 5.886940 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032781 2.509038 1.399992 27 C 7.276743 5.973673 4.413965 3.780143 2.421841 28 C 7.447448 6.309038 5.213380 4.271899 2.796292 29 C 6.484769 5.518025 4.950557 3.764155 2.421228 30 C 5.125489 4.133101 3.767885 2.484989 1.399533 31 C 8.825624 7.727407 6.625285 5.707725 4.232133 32 H 6.319302 7.334493 9.050985 9.470192 10.900887 33 H 5.016723 6.466796 8.799949 8.614409 9.790481 34 H 2.972924 3.099943 4.335910 4.720479 6.054399 35 H 4.843404 5.226926 6.636038 6.188685 6.854094 36 H 1.085254 2.125795 4.475724 3.903573 4.936993 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288766 4.841724 2.741823 2.737995 2.161347 39 H 8.219628 6.866917 5.077290 4.655016 3.405061 40 H 6.945126 6.153842 5.890047 4.632145 3.404443 41 H 4.471613 3.735332 4.030227 2.674308 2.145395 42 H 2.759438 4.155589 6.491566 6.216414 7.363209 43 H 3.069490 4.100685 6.082484 6.126094 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926456 13.246259 13.629278 12.750274 11.375236 33 H 11.061277 12.185218 12.180839 11.044574 9.796894 34 H 7.023979 8.288307 8.698372 7.945610 6.617052 35 H 8.030805 8.852007 8.650803 7.577691 6.605765 36 H 6.242936 7.309321 7.307122 6.231994 4.945347 37 H 2.926786 4.257243 5.286567 5.303305 4.303150 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608558 9.725869 9.766367 8.692725 7.427722 43 H 8.476819 9.696879 9.971539 9.082813 7.770716 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088039 5.528106 6.065099 0.000000 35 H 9.758377 8.079767 7.050458 4.189702 0.000000 36 H 8.624432 6.893190 4.890316 3.982100 5.083990 37 H 6.627250 9.743405 9.777982 5.035211 7.434757 38 H 4.584660 11.783583 11.266721 6.958231 8.471093 39 H 2.673483 14.059866 13.158238 9.092061 9.804583 40 H 2.675253 13.221514 11.231817 8.530863 7.677530 41 H 4.599849 10.745044 8.923149 6.177869 5.856015 42 H 11.072852 5.192954 2.573867 4.775423 6.225497 43 H 11.332211 4.806732 3.537302 4.764082 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584404 2.284645 0.000000 39 H 8.301340 4.713439 2.456808 0.000000 40 H 6.560922 6.321024 4.954261 4.298536 0.000000 41 H 4.160440 4.771178 4.292827 4.954337 2.479759 42 H 2.499285 7.500281 8.826219 10.684094 8.967495 43 H 3.207749 6.965529 8.488089 10.552103 9.535234 41 42 43 41 H 0.000000 42 H 6.627373 0.000000 43 H 7.165566 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237889 0.0641716 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887957797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547122839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2162 1808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1753 1302. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001199 -0.000000226 0.000000166 2 9 -0.000000281 -0.000001878 0.000000040 3 9 -0.000001128 0.000000695 -0.000000169 4 8 0.000000969 0.000000362 0.000000127 5 1 0.000001061 0.000000393 0.000000104 6 7 -0.000000067 0.000001286 -0.000000027 7 7 0.000000852 0.000000779 0.000000058 8 7 0.000000243 0.000001238 -0.000000000 9 7 0.000000065 0.000000023 0.000000004 10 7 -0.000000794 -0.000000835 -0.000000124 11 6 0.000000580 0.000000876 0.000000077 12 6 -0.000000344 0.000001429 -0.000000114 13 6 0.000000162 0.000001270 -0.000000052 14 6 0.000000337 0.000000556 0.000000019 15 6 -0.000000240 0.000000042 -0.000000020 16 6 -0.000000038 -0.000000712 0.000000042 17 6 -0.000000483 -0.000001244 -0.000000027 18 6 -0.000001195 -0.000001073 -0.000000098 19 6 -0.000001434 -0.000000419 -0.000000182 20 6 -0.000001007 0.000000082 -0.000000128 21 6 -0.000000046 0.000000429 -0.000000071 22 6 0.000000383 0.000000111 0.000000060 23 6 0.000001119 -0.000000451 0.000000144 24 6 0.000000484 -0.000000281 0.000000092 25 6 0.000000236 -0.000000396 0.000000036 26 6 0.000000674 -0.000000599 0.000000065 27 6 0.000000398 -0.000000836 0.000000033 28 6 -0.000000284 -0.000000645 -0.000000088 29 6 -0.000000693 -0.000000327 -0.000000179 30 6 -0.000000464 -0.000000319 -0.000000069 31 6 -0.000000624 -0.000000601 0.000000198 32 1 0.000000931 0.000000662 0.000000092 33 1 -0.000000739 0.000001685 -0.000000136 34 1 0.000000519 -0.000000826 0.000000093 35 1 -0.000001532 -0.000001497 -0.000000149 36 1 -0.000000400 0.000000806 -0.000000079 37 1 0.000001535 -0.000000730 0.000000216 38 1 0.000001199 -0.000000673 0.000000186 39 1 0.000000725 -0.000000888 0.000000148 40 1 -0.000001290 -0.000000280 -0.000000139 41 1 -0.000000819 -0.000000113 -0.000000094 42 1 -0.000000337 0.000001492 -0.000000086 43 1 0.000000566 0.000001633 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000042 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 20 65 DE= -4.09D-12 DEPred=-5.93D-12 R= 6.91D-01 Trust test= 6.91D-01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00235 0.00459 0.00864 0.00931 Eigenvalues --- 0.01330 0.01562 0.01575 0.01632 0.01819 Eigenvalues --- 0.01857 0.01929 0.01979 0.02040 0.02095 Eigenvalues --- 0.02109 0.02151 0.02163 0.02196 0.02205 Eigenvalues --- 0.02212 0.02233 0.02259 0.02332 0.02366 Eigenvalues --- 0.02440 0.02518 0.02540 0.02601 0.02791 Eigenvalues --- 0.02874 0.03623 0.04511 0.05226 0.05390 Eigenvalues --- 0.05716 0.05872 0.06456 0.06512 0.07378 Eigenvalues --- 0.08026 0.08761 0.09225 0.10593 0.12051 Eigenvalues --- 0.12894 0.14558 0.15819 0.15853 0.15968 Eigenvalues --- 0.15996 0.16002 0.16003 0.16015 0.16125 Eigenvalues --- 0.16774 0.17287 0.18773 0.20292 0.21308 Eigenvalues --- 0.22011 0.22528 0.22699 0.22920 0.23745 Eigenvalues --- 0.23871 0.24087 0.24369 0.24614 0.24937 Eigenvalues --- 0.24963 0.25224 0.25965 0.26819 0.27564 Eigenvalues --- 0.29712 0.29924 0.31064 0.31578 0.32990 Eigenvalues --- 0.33272 0.33671 0.34352 0.34795 0.34978 Eigenvalues --- 0.35060 0.35244 0.35291 0.35339 0.35400 Eigenvalues --- 0.35427 0.35503 0.35649 0.35790 0.35966 Eigenvalues --- 0.36044 0.36536 0.36928 0.40387 0.42032 Eigenvalues --- 0.42525 0.44515 0.45007 0.45806 0.46499 Eigenvalues --- 0.46675 0.47420 0.48155 0.49108 0.50136 Eigenvalues --- 0.50337 0.51321 0.51993 0.53470 0.54001 Eigenvalues --- 0.54266 0.56692 0.57349 0.58673 0.60432 Eigenvalues --- 0.64569 0.67259 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.25673360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91319476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 -0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 -0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 0.00000 0.00000 2.51670 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000011 0.000004 NO Predicted change in Energy=-8.850104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669552 5.269933 7.278486 2 9 0 -1.115093 8.032184 3.889963 3 9 0 3.891400 9.710683 3.949319 4 8 0 3.114493 5.648252 4.846612 5 1 0 3.310403 5.419888 3.916278 6 7 0 5.280768 7.424239 0.936315 7 7 0 4.419072 6.009492 2.463442 8 7 0 4.982851 7.078442 3.075651 9 7 0 2.048241 7.513495 8.466228 10 7 0 -0.476354 9.384211 15.405899 11 6 0 4.621281 6.267852 1.183429 12 6 0 5.485243 7.908095 2.148355 13 6 0 4.947656 7.189137 4.523468 14 6 0 3.542156 6.942831 5.040572 15 6 0 2.431916 8.037998 4.930415 16 6 0 1.069213 7.566254 4.581811 17 6 0 0.118707 8.445165 4.213979 18 6 0 0.358896 9.865667 4.401135 19 6 0 1.646213 10.254503 4.347266 20 6 0 2.669001 9.406421 4.438400 21 6 0 3.080882 7.565704 6.292466 22 6 0 2.302068 6.892513 7.351520 23 6 0 1.021371 5.485239 8.851882 24 6 0 1.322215 6.728951 9.333537 25 6 0 0.937314 7.281651 10.646635 26 6 0 0.398967 6.469727 11.652090 27 6 0 0.031691 7.005751 12.875769 28 6 0 0.204931 8.373571 13.114545 29 6 0 0.748831 9.193455 12.120348 30 6 0 1.110816 8.647275 10.898949 31 6 0 -0.171902 8.933111 14.382043 32 1 0 4.280396 5.596790 0.408745 33 1 0 5.976136 8.836710 2.397671 34 1 0 0.844815 6.509510 4.642397 35 1 0 -0.460553 10.489135 4.752866 36 1 0 3.714601 8.343876 6.705534 37 1 0 0.453303 4.697135 9.323777 38 1 0 0.273841 5.404872 11.488611 39 1 0 -0.383128 6.370473 13.650071 40 1 0 0.883740 10.252676 12.308073 41 1 0 1.533093 9.275183 10.123571 42 1 0 5.318206 8.173781 4.796096 43 1 0 5.597748 6.424167 4.956783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183277 0.000000 3 F 5.978313 5.280706 0.000000 4 O 2.853943 4.948505 4.232265 0.000000 5 H 3.744239 5.139046 4.330077 0.977780 0.000000 6 N 7.609537 7.071115 4.029437 4.810125 4.096332 7 N 5.593877 6.062444 4.023069 2.740788 1.920289 8 N 5.649113 6.225564 2.980479 2.944912 2.500907 9 N 2.566652 5.587300 5.350452 4.209233 5.165103 10 N 9.358795 11.612611 12.265280 11.762232 12.730545 11 C 6.845310 6.583630 4.476154 4.009143 3.147365 12 C 6.916476 6.827374 3.005516 4.243576 3.747887 13 C 4.692487 6.153778 2.793478 2.416451 2.485864 14 C 3.363554 4.919406 2.995632 1.377117 1.907119 15 C 3.709019 3.696463 2.427039 2.486729 2.941890 16 C 3.592430 2.338148 3.600467 2.816385 3.173761 17 C 4.677438 1.340821 3.988082 4.147009 4.407704 18 C 5.578328 2.407405 3.564652 5.057505 5.358305 19 C 5.782606 3.573883 2.344135 4.860323 5.131159 20 C 5.116202 4.063087 1.351309 3.806433 4.071419 21 C 2.869608 4.857553 3.278447 2.401717 3.209903 22 C 1.743036 4.995819 4.695001 2.912522 3.871209 23 C 1.715247 5.972608 7.080013 4.522159 5.440968 24 C 2.544133 6.105029 6.669426 4.951027 5.917198 25 C 3.990941 7.101288 7.712384 6.406900 7.375326 26 C 4.709809 8.061281 9.057238 7.373156 8.331951 27 C 6.084837 9.116654 10.094332 8.707114 9.671474 28 C 6.770322 9.324801 9.968916 9.178868 10.147725 29 C 6.299633 8.518332 8.769777 8.430424 9.386598 30 C 4.982608 7.379626 7.560414 7.045541 8.000745 31 C 8.201851 10.572844 11.223047 10.607315 11.575899 32 H 7.356404 6.867410 5.441607 4.588751 3.643482 33 H 7.422326 7.291072 2.741818 4.934833 4.592055 34 H 3.027492 2.593440 4.473203 2.436167 2.791711 35 H 6.177069 2.685076 4.493459 6.018629 6.373167 36 H 3.736258 5.599154 3.081581 3.328980 4.061161 37 H 2.447565 6.565725 8.114245 5.294484 6.158445 38 H 4.437496 8.159126 9.405725 7.228048 8.158503 39 H 6.783936 9.927576 11.114549 9.500308 10.454306 40 H 7.123340 8.932552 8.899919 9.047120 9.983325 41 H 4.914790 6.885913 6.623644 6.595585 7.520147 42 H 5.282733 6.498343 2.261609 3.352193 3.519841 43 H 4.706727 6.984701 3.837680 2.603984 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626937 6.153009 0.000000 10 N 15.695694 14.242932 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426478 12 C 1.320973 2.200158 1.341864 7.203069 14.611024 13 C 3.610250 2.432010 1.452469 4.904811 12.355789 14 C 4.483241 2.877794 2.440267 3.780550 11.381949 15 C 4.944238 3.761593 3.296690 3.595036 10.954729 16 C 5.571984 4.258233 4.221734 4.006242 11.083981 17 C 6.199375 5.243093 5.179153 4.761589 11.246998 18 C 6.495412 5.925350 5.559361 4.991151 11.046912 19 C 5.731926 5.409035 4.778863 4.963930 11.294072 20 C 4.797392 4.301434 3.553937 4.493541 11.409636 21 C 5.792052 4.344419 3.768662 2.407138 9.950655 22 C 7.092972 5.399513 5.050171 1.301007 8.877004 23 C 9.195564 7.254749 7.183068 2.305865 7.771763 24 C 9.309506 7.570096 7.258343 1.376535 6.867229 25 C 10.638433 8.983634 8.586470 2.458066 5.391642 26 C 11.814013 10.040135 9.743604 3.736211 4.832338 27 C 13.049081 11.342760 10.980054 4.875278 3.509521 28 C 13.227798 11.695890 11.193090 5.073891 2.595351 29 C 12.196359 10.810371 10.208171 4.226503 3.511739 30 C 10.869149 9.437173 8.868928 2.842949 4.834747 31 C 14.587526 13.102582 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182887 33 H 2.148062 3.228303 2.130206 7.348921 14.530946 34 H 5.852303 4.215824 4.461134 4.132542 11.218840 35 H 7.544695 7.008524 6.639015 5.379363 10.710192 36 H 6.048347 4.892951 4.047941 2.562485 9.713020 37 H 10.054404 8.032048 8.076293 3.348298 7.734672 38 H 11.853190 9.949984 9.785372 4.090182 5.634100 39 H 13.958143 12.179167 11.879112 5.838689 3.489160 40 H 12.516022 11.288045 10.588489 4.859934 3.492937 41 H 10.093400 8.813126 8.148599 2.472996 5.652677 42 H 3.932064 3.306640 2.066921 4.959689 12.149485 43 H 4.155091 2.788904 2.084426 5.108995 12.443496 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061730 3.615555 1.517726 0.000000 15 C 4.686858 4.132740 2.686098 1.563381 0.000000 16 C 5.084489 5.053700 3.897171 2.591248 1.483585 17 C 5.847914 5.775375 4.999214 3.828873 2.455606 18 C 6.439397 5.931825 5.313709 4.368638 2.813880 19 C 5.895276 5.007893 4.508553 3.878460 2.422867 20 C 4.925124 3.926895 3.180543 2.682217 1.473387 21 C 5.491768 4.803316 2.599232 1.472408 1.580950 22 C 6.619237 6.183603 3.883942 2.623135 2.681557 23 C 8.507468 8.410331 6.087212 4.796355 4.887139 24 C 8.804585 8.387373 6.040890 4.837710 4.725730 25 C 10.205473 9.659030 7.320149 6.190957 5.956599 26 C 11.289887 10.874745 8.486776 7.335914 7.195365 27 C 12.582514 12.067845 9.693363 8.585899 8.363927 28 C 12.895337 12.180134 9.884479 8.852860 8.488348 29 C 11.965417 11.114243 8.908423 7.936700 7.474155 30 C 10.600771 9.810958 7.582498 6.567887 6.143283 31 C 14.292712 13.517288 11.244680 10.247855 9.844510 32 H 1.080122 3.133693 4.462258 4.879614 5.460940 33 H 3.147863 1.079564 2.879459 4.061522 4.428795 34 H 5.126846 5.450675 4.160450 2.760790 2.222188 35 H 7.509004 6.985538 6.339664 5.355439 3.795520 36 H 5.968717 4.908458 2.759576 2.182834 2.211310 37 H 9.279249 9.333668 7.032229 5.738468 5.863268 38 H 11.217921 10.984772 8.575626 7.390833 7.389220 39 H 13.433980 13.003520 10.601054 9.479395 9.313298 40 H 12.393779 11.396963 9.300579 8.416581 7.856939 41 H 9.925073 9.005136 6.882730 5.942481 5.413629 42 H 4.143625 2.666275 1.086811 2.174709 2.892603 43 H 3.900785 3.178359 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034373 3.615483 2.644890 22 C 3.105664 4.125767 4.617395 4.556168 3.865313 23 C 4.750413 5.575492 6.279823 6.589983 6.129371 24 C 4.831562 5.532060 5.924151 6.115341 5.739778 25 C 6.072931 6.588091 6.783656 7.001603 6.786426 26 C 7.186129 7.701064 8.006895 8.321094 8.112617 27 C 8.377372 8.781008 8.950174 9.268034 9.160122 28 C 8.614307 8.901271 8.841582 9.081870 9.078211 29 C 7.718806 7.966659 7.758232 7.896323 7.921157 30 C 6.409101 6.761209 6.653680 6.767155 6.689017 31 C 9.972624 10.183912 10.038423 10.283403 10.352333 32 H 5.621829 6.317650 7.038512 6.644182 5.774772 33 H 5.519277 6.145060 6.051943 4.955734 3.927631 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345902 3.672894 2.713333 37 H 5.576507 6.345842 7.138280 7.554670 7.138179 38 H 7.280665 7.885919 8.374858 8.740774 8.453086 39 H 9.261346 9.674503 9.915130 10.283292 10.167958 40 H 8.182078 8.328669 7.933783 7.997238 8.113881 41 H 5.817794 6.132918 5.871430 5.859826 5.799024 42 H 4.297552 5.239018 5.254830 4.244336 2.943745 43 H 4.685359 5.886941 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721805 3.032781 2.509038 1.399992 27 C 7.276744 5.973673 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271899 2.796292 29 C 6.484770 5.518025 4.950556 3.764155 2.421229 30 C 5.125489 4.133101 3.767884 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232133 32 H 6.319306 7.334494 9.050981 9.470192 10.900887 33 H 5.016711 6.466785 8.799938 8.614399 9.790472 34 H 2.972922 3.099939 4.335905 4.720472 6.054390 35 H 4.843405 5.226927 6.636039 6.188683 6.854087 36 H 1.085254 2.125795 4.475724 3.903575 4.936996 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288767 4.841725 2.741823 2.737995 2.161347 39 H 8.219628 6.866917 5.077290 4.655015 3.405061 40 H 6.945126 6.153842 5.890047 4.632145 3.404443 41 H 4.471614 3.735332 4.030227 2.674308 2.145395 42 H 2.759439 4.155591 6.491568 6.216418 7.363214 43 H 3.069490 4.100685 6.082484 6.126096 7.404683 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926454 13.246258 13.629280 12.750278 11.375239 33 H 11.061270 12.185212 12.180833 11.044566 9.796885 34 H 7.023970 8.288296 8.698360 7.945598 6.617042 35 H 8.030797 8.851996 8.650789 7.577677 6.605754 36 H 6.242939 7.309324 7.307126 6.231997 4.945350 37 H 2.926786 4.257243 5.286567 5.303304 4.303149 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608564 9.725876 9.766375 8.692732 7.427728 43 H 8.476823 9.696885 9.971545 9.082819 7.770721 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469701 4.162744 0.000000 34 H 10.088026 5.528117 6.065073 0.000000 35 H 9.758360 8.079791 7.050420 4.189702 0.000000 36 H 8.624436 6.893196 4.890308 3.982098 5.083991 37 H 6.627249 9.743398 9.777971 5.035206 7.434758 38 H 4.584660 11.783579 11.266715 6.958224 8.471088 39 H 2.673483 14.059863 13.158232 9.092050 9.804572 40 H 2.675254 13.221519 11.231809 8.530850 7.677512 41 H 4.599849 10.745049 8.923139 6.177859 5.856003 42 H 11.072861 5.192955 2.573867 4.775422 6.225496 43 H 11.332219 4.806726 3.537315 4.764083 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584406 2.284645 0.000000 39 H 8.301344 4.713438 2.456808 0.000000 40 H 6.560926 6.321023 4.954261 4.298536 0.000000 41 H 4.160443 4.771178 4.292827 4.954337 2.479759 42 H 2.499287 7.500283 8.826224 10.684101 8.967503 43 H 3.207748 6.965528 8.488093 10.552109 9.535241 41 42 43 41 H 0.000000 42 H 6.627379 0.000000 43 H 7.165570 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889885757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549050788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000002 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2466 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3236 1114. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001207 -0.000000210 0.000000151 2 9 -0.000000295 -0.000001903 0.000000008 3 9 -0.000001044 0.000000731 -0.000000233 4 8 0.000000884 0.000000417 0.000000159 5 1 0.000001121 0.000000387 0.000000107 6 7 0.000000035 0.000001091 0.000000157 7 7 0.000000446 0.000000854 0.000000032 8 7 0.000000377 0.000001237 0.000000038 9 7 0.000000055 0.000000081 0.000000031 10 7 -0.000000755 -0.000000794 -0.000000055 11 6 0.000000596 0.000001019 -0.000000171 12 6 -0.000000090 0.000001461 -0.000000242 13 6 0.000000047 0.000001301 0.000000105 14 6 0.000000331 0.000000733 0.000000029 15 6 -0.000000444 -0.000000170 -0.000000090 16 6 0.000000003 -0.000000720 -0.000000066 17 6 -0.000000417 -0.000001142 0.000000012 18 6 -0.000001264 -0.000001170 -0.000000155 19 6 -0.000001509 -0.000000404 -0.000000130 20 6 -0.000000989 0.000000060 0.000000010 21 6 0.000000020 0.000000427 0.000000107 22 6 0.000000383 0.000000033 -0.000000005 23 6 0.000001088 -0.000000512 0.000000181 24 6 0.000000517 -0.000000226 0.000000023 25 6 0.000000188 -0.000000395 0.000000041 26 6 0.000000632 -0.000000622 0.000000155 27 6 0.000000393 -0.000000629 0.000000108 28 6 -0.000000304 -0.000000576 0.000000020 29 6 -0.000000777 -0.000000445 -0.000000022 30 6 -0.000000497 -0.000000223 -0.000000046 31 6 -0.000000548 -0.000000806 -0.000000178 32 1 0.000000887 0.000000677 0.000000118 33 1 -0.000000671 0.000001579 -0.000000163 34 1 0.000000529 -0.000000804 0.000000106 35 1 -0.000001500 -0.000001506 -0.000000164 36 1 -0.000000365 0.000000751 -0.000000075 37 1 0.000001539 -0.000000721 0.000000224 38 1 0.000001240 -0.000000689 0.000000158 39 1 0.000000779 -0.000000867 0.000000116 40 1 -0.000001282 -0.000000328 -0.000000157 41 1 -0.000000813 -0.000000122 -0.000000104 42 1 -0.000000308 0.000001497 -0.000000106 43 1 0.000000575 0.000001646 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000681 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 0.000000079 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 20 66 DE= -1.46D-11 DEPred=-8.85D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00224 0.00318 0.00882 0.00931 Eigenvalues --- 0.01322 0.01561 0.01584 0.01624 0.01818 Eigenvalues --- 0.01857 0.01926 0.02036 0.02054 0.02097 Eigenvalues --- 0.02108 0.02151 0.02163 0.02196 0.02206 Eigenvalues --- 0.02212 0.02237 0.02257 0.02331 0.02371 Eigenvalues --- 0.02448 0.02519 0.02545 0.02607 0.02774 Eigenvalues --- 0.02859 0.03658 0.04535 0.05244 0.05388 Eigenvalues --- 0.05714 0.05824 0.06447 0.06516 0.07334 Eigenvalues --- 0.08034 0.08706 0.09231 0.10414 0.12001 Eigenvalues --- 0.12899 0.14572 0.15812 0.15847 0.15970 Eigenvalues --- 0.15996 0.16003 0.16004 0.16016 0.16120 Eigenvalues --- 0.16708 0.17258 0.18810 0.20277 0.21251 Eigenvalues --- 0.22008 0.22511 0.22699 0.22914 0.23745 Eigenvalues --- 0.23863 0.24104 0.24373 0.24611 0.24931 Eigenvalues --- 0.24978 0.25296 0.25970 0.26763 0.27560 Eigenvalues --- 0.29683 0.29905 0.31060 0.31583 0.33025 Eigenvalues --- 0.33271 0.33654 0.34348 0.34787 0.34956 Eigenvalues --- 0.35053 0.35242 0.35297 0.35347 0.35399 Eigenvalues --- 0.35427 0.35503 0.35649 0.35789 0.35971 Eigenvalues --- 0.36037 0.36527 0.36960 0.40313 0.42012 Eigenvalues --- 0.42525 0.44253 0.45362 0.45811 0.46483 Eigenvalues --- 0.46803 0.47401 0.48142 0.49107 0.50124 Eigenvalues --- 0.50340 0.51321 0.51958 0.53422 0.53993 Eigenvalues --- 0.54267 0.56696 0.57306 0.58666 0.60402 Eigenvalues --- 0.64549 0.67288 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.30822019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19095591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60238 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 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R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00001 -0.00001 1.86642 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88686 A17 1.90424 -0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.767126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669536 5.269930 7.278491 2 9 0 -1.115088 8.032170 3.889929 3 9 0 3.891403 9.710668 3.949322 4 8 0 3.114488 5.648245 4.846615 5 1 0 3.310378 5.419894 3.916272 6 7 0 5.280815 7.424255 0.936329 7 7 0 4.419016 6.009540 2.463427 8 7 0 4.982850 7.078449 3.075657 9 7 0 2.048231 7.513493 8.466228 10 7 0 -0.476329 9.384216 15.405909 11 6 0 4.621256 6.267904 1.183420 12 6 0 5.485303 7.908084 2.148377 13 6 0 4.947653 7.189128 4.523476 14 6 0 3.542151 6.942824 5.040575 15 6 0 2.431911 8.037987 4.930411 16 6 0 1.069212 7.566242 4.581796 17 6 0 0.118708 8.445152 4.213955 18 6 0 0.358895 9.865654 4.401109 19 6 0 1.646213 10.254492 4.347253 20 6 0 2.669001 9.406409 4.438396 21 6 0 3.080872 7.565697 6.292468 22 6 0 2.302056 6.892508 7.351521 23 6 0 1.021358 5.485240 8.851888 24 6 0 1.322205 6.728952 9.333540 25 6 0 0.937310 7.281654 10.646639 26 6 0 0.398991 6.469725 11.652105 27 6 0 0.031721 7.005750 12.875787 28 6 0 0.204939 8.373575 13.114551 29 6 0 0.748810 9.193463 12.120342 30 6 0 1.110789 8.647282 10.898942 31 6 0 -0.171885 8.933115 14.382052 32 1 0 4.280340 5.596872 0.408724 33 1 0 5.976247 8.836667 2.397710 34 1 0 0.844813 6.509498 4.642385 35 1 0 -0.460557 10.489122 4.752831 36 1 0 3.714589 8.343871 6.705536 37 1 0 0.453288 4.697138 9.323785 38 1 0 0.273887 5.404866 11.488635 39 1 0 -0.383073 6.370469 13.650099 40 1 0 0.883703 10.252687 12.308060 41 1 0 1.533047 9.275193 10.123555 42 1 0 5.318209 8.173767 4.796114 43 1 0 5.597739 6.424150 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183286 0.000000 3 F 5.978312 5.280704 0.000000 4 O 2.853950 4.948500 4.232259 0.000000 5 H 3.744244 5.139010 4.330061 0.977780 0.000000 6 N 7.609564 7.071130 4.029427 4.810147 4.096358 7 N 5.593880 6.062362 4.023010 2.740786 1.920291 8 N 5.649124 6.225550 2.980457 2.944920 2.500920 9 N 2.566653 5.587319 5.350449 4.209235 5.165101 10 N 9.358794 11.612659 12.265278 11.762234 12.730544 11 C 6.845326 6.583575 4.476106 4.009155 3.147381 12 C 6.916502 6.827413 3.005533 4.243598 3.747912 13 C 4.692492 6.153773 2.793472 2.416450 2.485871 14 C 3.363559 4.919404 2.995625 1.377118 1.907116 15 C 3.709021 3.696462 2.427038 2.486725 2.941869 16 C 3.592437 2.338147 3.600465 2.816380 3.173729 17 C 4.677444 1.340821 3.988080 4.147004 4.407670 18 C 5.578331 2.407404 3.564652 5.057500 5.358273 19 C 5.782608 3.573883 2.344136 4.860320 5.131133 20 C 5.116203 4.063087 1.351309 3.806429 4.071398 21 C 2.869609 4.857558 3.278444 2.401717 3.209899 22 C 1.743036 4.995830 4.694999 2.912524 3.871207 23 C 1.715247 5.972629 7.080012 4.522166 5.440973 24 C 2.544133 6.105053 6.669424 4.951031 5.917200 25 C 3.990941 7.101320 7.712382 6.406904 7.375326 26 C 4.709809 8.061331 9.057236 7.373158 8.331952 27 C 6.084836 9.116707 10.094331 8.707117 9.671475 28 C 6.770322 9.324842 9.968915 9.178871 10.147725 29 C 6.299633 8.518358 8.769776 8.430428 9.386597 30 C 4.982607 7.379645 7.560412 7.045545 8.000744 31 C 8.201850 10.572889 11.223046 10.607318 11.575898 32 H 7.356418 6.867322 5.441546 4.588760 3.643493 33 H 7.422357 7.291156 2.741888 4.934859 4.592083 34 H 3.027500 2.593440 4.473202 2.436163 2.791681 35 H 6.177072 2.685075 4.493459 6.018624 6.373135 36 H 3.736259 5.599159 3.081577 3.328980 4.061159 37 H 2.447566 6.565747 8.114245 5.294492 6.158452 38 H 4.437494 8.159185 9.405721 7.228048 8.158503 39 H 6.783936 9.927639 11.114547 9.500310 10.454308 40 H 7.123340 8.932570 8.899919 9.047125 9.983323 41 H 4.914789 6.885914 6.623642 6.595590 7.520146 42 H 5.282734 6.498348 2.261614 3.352193 3.519847 43 H 4.706732 6.984694 3.837677 2.603978 2.706144 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187484 1.354733 0.000000 9 N 8.194934 6.626923 6.153008 0.000000 10 N 15.695697 14.242917 13.680436 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426470 12 C 1.320972 2.200158 1.341864 7.203083 14.611030 13 C 3.610250 2.432012 1.452470 4.904810 12.355782 14 C 4.483253 2.877777 2.440269 3.780550 11.381948 15 C 4.944250 3.761541 3.296683 3.595040 10.954737 16 C 5.572000 4.258168 4.221725 4.006255 11.084005 17 C 6.199387 5.243014 5.179138 4.761605 11.247034 18 C 6.495415 5.925268 5.559343 4.991163 11.046945 19 C 5.731926 5.408960 4.778844 4.963935 11.294089 20 C 4.797393 4.301369 3.553921 4.493542 11.409642 21 C 5.792062 4.344400 3.768661 2.407136 9.950653 22 C 7.092986 5.399502 5.050174 1.301007 8.877004 23 C 9.195588 7.254751 7.183077 2.305865 7.771761 24 C 9.309521 7.570088 7.258345 1.376535 6.867228 25 C 10.638444 8.983624 8.586470 2.458066 5.391641 26 C 11.814025 10.040128 9.743602 3.736209 4.832338 27 C 13.049092 11.342752 10.980051 4.875277 3.509521 28 C 13.227805 11.695877 11.193087 5.073891 2.595351 29 C 12.196365 10.810355 10.208169 4.226505 3.511738 30 C 10.869157 9.437158 8.868928 2.842951 4.834746 31 C 14.587531 13.102568 12.563664 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182875 33 H 2.148062 3.228302 2.130206 7.348946 14.530960 34 H 5.852328 4.215772 4.461131 4.132554 11.218863 35 H 7.544697 7.008442 6.638998 5.379378 10.710235 36 H 6.048347 4.892934 4.047938 2.562482 9.713013 37 H 10.054432 8.032055 8.076304 3.348298 7.734670 38 H 11.853203 9.949980 9.785367 4.090177 5.634101 39 H 13.958153 12.179161 11.879108 5.838687 3.489160 40 H 12.516026 11.288026 10.588488 4.859937 3.492935 41 H 10.093407 8.813107 8.148601 2.473001 5.652676 42 H 3.932062 3.306638 2.066920 4.959683 12.149470 43 H 4.155083 2.788928 2.084427 5.108999 12.443493 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480109 2.539106 0.000000 14 C 4.061727 3.615574 1.517726 0.000000 15 C 4.686829 4.132770 2.686097 1.563379 0.000000 16 C 5.084452 5.053736 3.897169 2.591247 1.483585 17 C 5.847861 5.775413 4.999211 3.828871 2.455605 18 C 6.439335 5.931858 5.313705 4.368634 2.813879 19 C 5.895218 5.007924 4.508550 3.878456 2.422867 20 C 4.925077 3.926923 3.180540 2.682212 1.473387 21 C 5.491759 4.803333 2.599233 1.472408 1.580952 22 C 6.619237 6.183621 3.883943 2.623136 2.681560 23 C 8.507481 8.410354 6.087215 4.796360 4.887143 24 C 8.804587 8.387389 6.040890 4.837711 4.725734 25 C 10.205472 9.659043 7.320147 6.190958 5.956605 26 C 11.289890 10.874755 8.486768 7.335913 7.195373 27 C 12.582515 12.067854 9.693354 8.585897 8.363936 28 C 12.895332 12.180144 9.884474 8.852860 8.488356 29 C 11.965408 11.114254 8.908424 7.936702 7.474160 30 C 10.600763 9.810972 7.582500 6.567889 6.143287 31 C 14.292706 13.517295 11.244674 10.247854 9.844518 32 H 1.080122 3.133693 4.462260 4.879606 5.460896 33 H 3.147863 1.079564 2.879457 4.061551 4.428858 34 H 5.126824 5.450712 4.160448 2.760790 2.222187 35 H 7.508941 6.985571 6.339661 5.355437 3.795519 36 H 5.968705 4.908465 2.759577 2.182833 2.211311 37 H 9.279268 9.333693 7.032233 5.738473 5.863272 38 H 11.217928 10.984779 8.575612 7.390828 7.389228 39 H 13.433984 13.003527 10.601042 9.479393 9.313309 40 H 12.393765 11.396976 9.300583 8.416584 7.856943 41 H 9.925061 9.005153 6.882739 5.942485 5.413629 42 H 4.143623 2.666274 1.086811 2.174709 2.892609 43 H 3.900796 3.178341 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640677 3.723986 4.034376 3.615484 2.644890 22 C 3.105672 4.125777 4.617402 4.556171 3.865313 23 C 4.750427 5.575508 6.279834 6.589989 6.129373 24 C 4.831576 5.532079 5.924165 6.115347 5.739779 25 C 6.072949 6.588116 6.783676 7.001612 6.786429 26 C 7.186155 7.701101 8.006927 8.321111 8.112623 27 C 8.377400 8.781047 8.950210 9.268053 9.160130 28 C 8.614329 8.901302 8.841610 9.081885 9.078217 29 C 7.718820 7.966678 7.758249 7.896330 7.921160 30 C 6.409112 6.761223 6.653691 6.767159 6.689017 31 C 9.972647 10.183946 10.038455 10.283419 10.352340 32 H 5.621770 6.317567 7.038421 6.644100 5.774707 33 H 5.519348 6.145143 6.052029 4.955818 3.927707 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480373 4.375910 4.345904 3.672894 2.713331 37 H 5.576521 6.345859 7.138291 7.554676 7.138182 38 H 7.280694 7.885962 8.374895 8.740794 8.453093 39 H 9.261378 9.674550 9.915172 10.283316 10.167967 40 H 8.182088 8.328682 7.933794 7.997242 8.113883 41 H 5.817796 6.132919 5.871427 5.859821 5.799021 42 H 4.297557 5.239023 5.254836 4.244343 2.943752 43 H 4.685355 5.886936 6.292710 5.536931 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721803 3.032782 2.509038 1.399992 27 C 7.276740 5.973672 4.413965 3.780143 2.421841 28 C 7.447447 6.309039 5.213378 4.271898 2.796292 29 C 6.484770 5.518026 4.950555 3.764155 2.421228 30 C 5.125491 4.133103 3.767883 2.484989 1.399533 31 C 8.825623 7.727407 6.625284 5.707724 4.232133 32 H 6.319291 7.334488 9.050992 9.470190 10.900883 33 H 5.016742 6.466814 8.799966 8.614424 9.790494 34 H 2.972926 3.099948 4.335919 4.720487 6.054408 35 H 4.843409 5.226935 6.636052 6.188700 6.854112 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931704 3.482444 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741825 2.737993 2.161346 39 H 8.219624 6.866915 5.077291 4.655015 3.405061 40 H 6.945129 6.153845 5.890045 4.632145 3.404443 41 H 4.471618 3.735336 4.030225 2.674308 2.145395 42 H 2.759439 4.155588 6.491565 6.216411 7.363205 43 H 3.069496 4.100690 6.082487 6.126099 7.404685 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926457 13.246258 13.629271 12.750262 11.375225 33 H 11.061285 12.185226 12.180851 11.044590 9.796912 34 H 7.023996 8.288323 8.698381 7.945611 6.617052 35 H 8.030838 8.852041 8.650826 7.577699 6.605769 36 H 6.242929 7.309315 7.307120 6.231997 4.945350 37 H 2.926787 4.257243 5.286565 5.303300 4.303146 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608547 9.725859 9.766363 8.692727 7.427726 43 H 8.476815 9.696877 9.971545 9.082828 7.770732 31 32 33 34 35 31 C 0.000000 32 H 15.040170 0.000000 33 H 13.469717 4.162744 0.000000 34 H 10.088048 5.528075 6.065137 0.000000 35 H 9.758401 8.079696 7.050507 4.189702 0.000000 36 H 8.624430 6.893179 4.890328 3.982101 5.083995 37 H 6.627247 9.743416 9.778000 5.035221 7.434771 38 H 4.584661 11.783588 11.266724 6.958255 8.471134 39 H 2.673483 14.059868 13.158242 9.092082 9.804626 40 H 2.675253 13.221496 11.231837 8.530859 7.677527 41 H 4.599849 10.745027 8.923172 6.177861 5.856001 42 H 11.072847 5.192952 2.573867 4.775426 6.225502 43 H 11.332217 4.806743 3.537282 4.764078 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584392 2.284652 0.000000 39 H 8.301332 4.713441 2.456810 0.000000 40 H 6.560928 6.321019 4.954261 4.298536 0.000000 41 H 4.160450 4.771173 4.292826 4.954337 2.479759 42 H 2.499284 7.500280 8.826201 10.684079 8.967502 43 H 3.207758 6.965532 8.488075 10.552096 9.535255 41 42 43 41 H 0.000000 42 H 6.627384 0.000000 43 H 7.165591 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888511747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547676627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2150 418. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001253 -0.000000232 0.000000119 2 9 -0.000000378 -0.000001889 -0.000000001 3 9 -0.000001330 0.000000708 -0.000000044 4 8 0.000001178 0.000000416 0.000000130 5 1 0.000001026 0.000000392 0.000000166 6 7 -0.000000205 0.000001361 -0.000000423 7 7 0.000001036 0.000000974 0.000000077 8 7 0.000000036 0.000001115 0.000000163 9 7 0.000000145 -0.000000053 -0.000000035 10 7 -0.000000810 -0.000000837 -0.000000073 11 6 0.000000753 0.000000842 0.000000343 12 6 -0.000000548 0.000001129 0.000000029 13 6 0.000000231 0.000001369 -0.000000210 14 6 0.000000214 -0.000000262 -0.000000108 15 6 0.000000297 0.000000767 0.000000353 16 6 -0.000000279 -0.000000716 0.000000279 17 6 -0.000000331 -0.000001472 0.000000029 18 6 -0.000001032 -0.000000632 -0.000000082 19 6 -0.000001316 -0.000000812 -0.000000152 20 6 -0.000001152 0.000000225 -0.000000516 21 6 -0.000000123 0.000000488 -0.000000585 22 6 0.000000222 0.000000166 0.000000198 23 6 0.000001194 -0.000000347 0.000000008 24 6 0.000000440 -0.000000358 0.000000175 25 6 0.000000280 -0.000000330 0.000000034 26 6 0.000000741 -0.000000542 0.000000059 27 6 0.000000476 -0.000000731 0.000000027 28 6 -0.000000276 -0.000000650 -0.000000072 29 6 -0.000000756 -0.000000369 -0.000000035 30 6 -0.000000501 -0.000000430 -0.000000042 31 6 -0.000000575 -0.000000629 0.000000011 32 1 0.000000917 0.000000688 0.000000074 33 1 -0.000000674 0.000001849 -0.000000041 34 1 0.000000507 -0.000000893 0.000000033 35 1 -0.000001616 -0.000001486 -0.000000145 36 1 -0.000000470 0.000000889 -0.000000071 37 1 0.000001514 -0.000000767 0.000000193 38 1 0.000001122 -0.000000680 0.000000212 39 1 0.000000685 -0.000000898 0.000000122 40 1 -0.000001290 -0.000000301 -0.000000156 41 1 -0.000000823 -0.000000093 -0.000000130 42 1 -0.000000348 0.000001467 -0.000000044 43 1 0.000000563 0.000001562 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 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 0.000000445 RMS 0.000000121 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 20 67 DE= 6.18D-11 DEPred=-4.77D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00236 0.00408 0.00865 0.00926 Eigenvalues --- 0.01329 0.01561 0.01573 0.01620 0.01819 Eigenvalues --- 0.01857 0.01927 0.02002 0.02042 0.02095 Eigenvalues --- 0.02108 0.02151 0.02164 0.02196 0.02205 Eigenvalues --- 0.02212 0.02235 0.02259 0.02333 0.02372 Eigenvalues --- 0.02446 0.02518 0.02542 0.02609 0.02785 Eigenvalues --- 0.02878 0.03659 0.04508 0.05230 0.05374 Eigenvalues --- 0.05722 0.05846 0.06458 0.06538 0.07353 Eigenvalues --- 0.08032 0.08766 0.09233 0.10500 0.12118 Eigenvalues --- 0.12877 0.14540 0.15802 0.15850 0.15969 Eigenvalues --- 0.15996 0.16003 0.16004 0.16015 0.16120 Eigenvalues --- 0.16757 0.17273 0.18808 0.20289 0.21334 Eigenvalues --- 0.22008 0.22517 0.22715 0.22918 0.23757 Eigenvalues --- 0.23877 0.24071 0.24423 0.24607 0.24935 Eigenvalues --- 0.24987 0.25321 0.25974 0.26853 0.27603 Eigenvalues --- 0.29736 0.29955 0.31061 0.31590 0.33135 Eigenvalues --- 0.33262 0.33707 0.34351 0.34767 0.34962 Eigenvalues --- 0.35054 0.35244 0.35304 0.35350 0.35400 Eigenvalues --- 0.35427 0.35504 0.35652 0.35789 0.35972 Eigenvalues --- 0.36071 0.36546 0.36973 0.40296 0.42013 Eigenvalues --- 0.42527 0.44196 0.45323 0.45812 0.46496 Eigenvalues --- 0.46793 0.47424 0.48148 0.49061 0.50112 Eigenvalues --- 0.50357 0.51330 0.52058 0.53541 0.54009 Eigenvalues --- 0.54260 0.56701 0.57304 0.58744 0.60398 Eigenvalues --- 0.64572 0.67294 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.94084867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97729348D-03 Quartic linear search produced a step of -0.79907. 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 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60238 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00001 2.95436 R22 2.78245 -0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 0.00000 2.80357 R24 2.78430 0.00000 -0.00000 -0.00000 -0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 -0.00000 0.00000 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-3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.948434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669548 5.269932 7.278488 2 9 0 -1.115089 8.032185 3.889941 3 9 0 3.891405 9.710682 3.949327 4 8 0 3.114485 5.648254 4.846611 5 1 0 3.310398 5.419890 3.916277 6 7 0 5.280777 7.424241 0.936321 7 7 0 4.419062 6.009498 2.463441 8 7 0 4.982853 7.078440 3.075655 9 7 0 2.048235 7.513496 8.466227 10 7 0 -0.476343 9.384208 15.405906 11 6 0 4.621277 6.267861 1.183429 12 6 0 5.485255 7.908091 2.148363 13 6 0 4.947654 7.189132 4.523473 14 6 0 3.542152 6.942831 5.040572 15 6 0 2.431912 8.038000 4.930414 16 6 0 1.069211 7.566257 4.581804 17 6 0 0.118708 8.445167 4.213964 18 6 0 0.358897 9.865669 4.401116 19 6 0 1.646215 10.254505 4.347256 20 6 0 2.669002 9.406422 4.438399 21 6 0 3.080876 7.565704 6.292466 22 6 0 2.302061 6.892513 7.351520 23 6 0 1.021369 5.485238 8.851886 24 6 0 1.322211 6.728951 9.333538 25 6 0 0.937313 7.281651 10.646637 26 6 0 0.398979 6.469724 11.652097 27 6 0 0.031706 7.005747 12.875778 28 6 0 0.204935 8.373570 13.114549 29 6 0 0.748820 9.193456 12.120347 30 6 0 1.110803 8.647277 10.898947 31 6 0 -0.171894 8.933109 14.382049 32 1 0 4.280385 5.596805 0.408743 33 1 0 5.976159 8.836699 2.397682 34 1 0 0.844812 6.509513 4.642392 35 1 0 -0.460554 10.489139 4.752839 36 1 0 3.714597 8.343875 6.705535 37 1 0 0.453304 4.697134 9.323782 38 1 0 0.273864 5.404867 11.488621 39 1 0 -0.383100 6.370467 13.650084 40 1 0 0.883720 10.252679 12.308069 41 1 0 1.533070 9.275188 10.123564 42 1 0 5.318209 8.173773 4.796104 43 1 0 5.597739 6.424157 4.956787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183290 0.000000 3 F 5.978312 5.280707 0.000000 4 O 2.853944 4.948499 4.232263 0.000000 5 H 3.744241 5.139039 4.330076 0.977780 0.000000 6 N 7.609540 7.071108 4.029439 4.810127 4.096335 7 N 5.593877 6.062425 4.023064 2.740788 1.920288 8 N 5.649114 6.225559 2.980480 2.944913 2.500907 9 N 2.566653 5.587312 5.350448 4.209233 5.165103 10 N 9.358794 11.612640 12.265276 11.762232 12.730546 11 C 6.845312 6.583611 4.476150 4.009144 3.147366 12 C 6.916479 6.827374 3.005522 4.243579 3.747889 13 C 4.692484 6.153775 2.793478 2.416450 2.485862 14 C 3.363554 4.919404 2.995629 1.377117 1.907118 15 C 3.709022 3.696463 2.427039 2.486728 2.941890 16 C 3.592438 2.338147 3.600467 2.816381 3.173757 17 C 4.677449 1.340821 3.988083 4.147005 4.407698 18 C 5.578339 2.407405 3.564653 5.057502 5.358300 19 C 5.782614 3.573883 2.344135 4.860321 5.131155 20 C 5.116205 4.063087 1.351309 3.806431 4.071417 21 C 2.869608 4.857556 3.278443 2.401717 3.209903 22 C 1.743036 4.995828 4.694998 2.912522 3.871209 23 C 1.715247 5.972628 7.080012 4.522160 5.440970 24 C 2.544133 6.105048 6.669423 4.951027 5.917199 25 C 3.990941 7.101310 7.712381 6.406900 7.375327 26 C 4.709809 8.061312 9.057235 7.373156 8.331952 27 C 6.084837 9.116687 10.094329 8.707114 9.671475 28 C 6.770322 9.324827 9.968913 9.178868 10.147726 29 C 6.299633 8.518350 8.769774 8.430425 9.386599 30 C 4.982608 7.379641 7.560410 7.045542 8.000746 31 C 8.201850 10.572872 11.223044 10.607315 11.575900 32 H 7.356406 6.867383 5.441601 4.588752 3.643483 33 H 7.422330 7.291082 2.741832 4.934836 4.592058 34 H 3.027499 2.593439 4.473204 2.436163 2.791709 35 H 6.177083 2.685076 4.493459 6.018627 6.373163 36 H 3.736257 5.599159 3.081575 3.328979 4.061160 37 H 2.447565 6.565749 8.114245 5.294485 6.158447 38 H 4.437495 8.159163 9.405722 7.228047 8.158503 39 H 6.783936 9.927614 11.114546 9.500307 10.454307 40 H 7.123340 8.932565 8.899916 9.047121 9.983326 41 H 4.914790 6.885918 6.623640 6.595587 7.520149 42 H 5.282731 6.498347 2.261613 3.352193 3.519840 43 H 4.706719 6.984696 3.837681 2.603980 2.706130 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626936 6.153009 0.000000 10 N 15.695693 14.242930 13.680441 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320972 2.200158 1.341865 7.203071 14.611024 13 C 3.610250 2.432010 1.452469 4.904810 12.355786 14 C 4.483242 2.877792 2.440268 3.780550 11.381949 15 C 4.944241 3.761588 3.296693 3.595036 10.954731 16 C 5.571984 4.258223 4.221734 4.006247 11.083991 17 C 6.199370 5.243077 5.179150 4.761600 11.247020 18 C 6.495405 5.925334 5.559358 4.991163 11.046937 19 C 5.731921 5.409022 4.778861 4.963938 11.294087 20 C 4.797391 4.301426 3.553938 4.493542 11.409640 21 C 5.792053 4.344417 3.768663 2.407137 9.950655 22 C 7.092973 5.399512 5.050172 1.301007 8.877004 23 C 9.195567 7.254750 7.183069 2.305865 7.771762 24 C 9.309508 7.570095 7.258343 1.376535 6.867229 25 C 10.638434 8.983633 8.586470 2.458066 5.391642 26 C 11.814013 10.040133 9.743602 3.736210 4.832338 27 C 13.049082 11.342759 10.980052 4.875278 3.509521 28 C 13.227798 11.695888 11.193089 5.073891 2.595351 29 C 12.196360 10.810370 10.208172 4.226504 3.511738 30 C 10.869150 9.437172 8.868930 2.842950 4.834746 31 C 14.587526 13.102580 12.563668 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182885 33 H 2.148062 3.228303 2.130206 7.348924 14.530947 34 H 5.852306 4.215817 4.461135 4.132544 11.218847 35 H 7.544687 7.008508 6.639013 5.379380 10.710226 36 H 6.048345 4.892949 4.047941 2.562485 9.713018 37 H 10.054408 8.032049 8.076293 3.348298 7.734671 38 H 11.853189 9.949981 9.785368 4.090180 5.634100 39 H 13.958142 12.179165 11.879109 5.838688 3.489160 40 H 12.516023 11.288044 10.588492 4.859935 3.492936 41 H 10.093402 8.813125 8.148603 2.472998 5.652677 42 H 3.932064 3.306640 2.066921 4.959688 12.149481 43 H 4.155091 2.788906 2.084425 5.108993 12.443490 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615557 1.517726 0.000000 15 C 4.686855 4.132746 2.686100 1.563382 0.000000 16 C 5.084482 5.053705 3.897171 2.591247 1.483585 17 C 5.847899 5.775377 4.999213 3.828872 2.455606 18 C 6.439380 5.931826 5.313710 4.368638 2.813880 19 C 5.895263 5.007896 4.508554 3.878460 2.422868 20 C 4.925116 3.926900 3.180545 2.682216 1.473387 21 C 5.491766 4.803318 2.599232 1.472408 1.580950 22 C 6.619237 6.183605 3.883941 2.623135 2.681558 23 C 8.507470 8.410333 6.087210 4.796356 4.887143 24 C 8.804585 8.387374 6.040888 4.837710 4.725732 25 C 10.205473 9.659031 7.320146 6.190957 5.956601 26 C 11.289887 10.874744 8.486770 7.335913 7.195368 27 C 12.582514 12.067844 9.693357 8.585897 8.363931 28 C 12.895336 12.180135 9.884476 8.852860 8.488350 29 C 11.965416 11.114245 8.908424 7.936701 7.474156 30 C 10.600771 9.810961 7.582499 6.567888 6.143283 31 C 14.292711 13.517288 11.244677 10.247855 9.844512 32 H 1.080122 3.133693 4.462259 4.879613 5.460934 33 H 3.147863 1.079564 2.879459 4.061526 4.428807 34 H 5.126842 5.450680 4.160449 2.760788 2.222188 35 H 7.508986 6.985539 6.339666 5.355441 3.795520 36 H 5.968714 4.908458 2.759575 2.182833 2.211310 37 H 9.279252 9.333671 7.032226 5.738468 5.863272 38 H 11.217920 10.984769 8.575617 7.390830 7.389225 39 H 13.433980 13.003518 10.601047 9.479393 9.313303 40 H 12.393777 11.396967 9.300582 8.416583 7.856939 41 H 9.925072 9.005141 6.882735 5.942483 5.413627 42 H 4.143625 2.666275 1.086811 2.174710 2.892609 43 H 3.900787 3.178358 1.093416 2.121669 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640674 3.723985 4.034379 3.615487 2.644891 22 C 3.105668 4.125775 4.617405 4.556174 3.865314 23 C 4.750423 5.575509 6.279840 6.589994 6.129375 24 C 4.831570 5.532076 5.924168 6.115351 5.739780 25 C 6.072940 6.588109 6.783675 7.001615 6.786429 26 C 7.186142 7.701088 8.006920 8.321110 8.112622 27 C 8.377386 8.781032 8.950201 9.268050 9.160127 28 C 8.614317 8.901291 8.841605 9.081885 9.078215 29 C 7.718811 7.966673 7.758249 7.896334 7.921160 30 C 6.409105 6.761221 6.653694 6.767164 6.689018 31 C 9.972634 10.183933 10.038448 10.283418 10.352337 32 H 5.621816 6.317628 7.038488 6.644163 5.774761 33 H 5.519288 6.145071 6.051955 4.955747 3.927645 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375911 4.345909 3.672900 2.713334 37 H 5.576518 6.345861 7.138299 7.554682 7.138184 38 H 7.280680 7.885946 8.374886 8.740791 8.453092 39 H 9.261362 9.674532 9.915161 10.283311 10.167964 40 H 8.182081 8.328679 7.933797 7.997247 8.113883 41 H 5.817793 6.132922 5.871437 5.859830 5.799023 42 H 4.297556 5.239022 5.254837 4.244344 2.943752 43 H 4.685356 5.886938 6.292713 5.536934 4.211903 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271899 2.796292 29 C 6.484771 5.518025 4.950556 3.764155 2.421228 30 C 5.125490 4.133102 3.767884 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232133 32 H 6.319303 7.334493 9.050983 9.470191 10.900886 33 H 5.016715 6.466789 8.799941 8.614402 9.790475 34 H 2.972922 3.099941 4.335913 4.720478 6.054396 35 H 4.843413 5.226940 6.636061 6.188705 6.854113 36 H 1.085254 2.125795 4.475723 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288764 4.841723 2.741824 2.737994 2.161347 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945128 6.153843 5.890046 4.632145 3.404443 41 H 4.471616 3.735333 4.030226 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216415 7.363211 43 H 3.069490 4.100682 6.082476 6.126090 7.404678 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926454 13.246258 13.629278 12.750275 11.375237 33 H 11.061270 12.185212 12.180835 11.044571 9.796891 34 H 7.023981 8.288307 8.698367 7.945600 6.617043 35 H 8.030832 8.852032 8.650821 7.577701 6.605775 36 H 6.242935 7.309321 7.307125 6.231999 4.945352 37 H 2.926786 4.257243 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608557 9.725870 9.766372 8.692733 7.427730 43 H 8.476812 9.696875 9.971540 9.082820 7.770722 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469703 4.162744 0.000000 34 H 10.088033 5.528109 6.065083 0.000000 35 H 9.758393 8.079765 7.050432 4.189702 0.000000 36 H 8.624435 6.893192 4.890310 3.982098 5.084001 37 H 6.627249 9.743402 9.777974 5.035216 7.434782 38 H 4.584660 11.783580 11.266712 6.958238 8.471125 39 H 2.673483 14.059864 13.158230 9.092063 9.804613 40 H 2.675253 13.221515 11.231816 8.530850 7.677532 41 H 4.599849 10.745045 8.923148 6.177856 5.856015 42 H 11.072857 5.192955 2.573867 4.775424 6.225504 43 H 11.332213 4.806729 3.537312 4.764078 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584400 2.284648 0.000000 39 H 8.301339 4.713440 2.456809 0.000000 40 H 6.560929 6.321022 4.954261 4.298536 0.000000 41 H 4.160448 4.771177 4.292827 4.954337 2.479759 42 H 2.499287 7.500280 8.826214 10.684092 8.967506 43 H 3.207749 6.965519 8.488077 10.552096 9.535245 41 42 43 41 H 0.000000 42 H 6.627385 0.000000 43 H 7.165577 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237887 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9885005783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9544170930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000047 -0.000027 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000006 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1208 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2149 1829. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001138 -0.000000148 0.000000116 2 9 -0.000000444 -0.000001919 -0.000000043 3 9 -0.000001184 0.000000681 -0.000000090 4 8 0.000001086 0.000000245 0.000000144 5 1 0.000000969 0.000000377 0.000000056 6 7 0.000000082 0.000001184 0.000000039 7 7 0.000000600 0.000000872 0.000000051 8 7 0.000000092 0.000001369 -0.000000053 9 7 0.000000167 -0.000000050 0.000000089 10 7 -0.000000724 -0.000000836 -0.000000035 11 6 0.000000569 0.000000908 0.000000054 12 6 -0.000000140 0.000001355 -0.000000120 13 6 0.000000192 0.000001197 0.000000017 14 6 0.000000271 0.000000852 0.000000037 15 6 -0.000000426 -0.000000068 -0.000000200 16 6 0.000000002 -0.000000682 0.000000072 17 6 -0.000000152 -0.000001341 0.000000057 18 6 -0.000001403 -0.000001189 -0.000000174 19 6 -0.000001298 -0.000000163 -0.000000177 20 6 -0.000000825 -0.000000214 -0.000000058 21 6 -0.000000066 0.000000422 0.000000047 22 6 0.000000443 0.000000103 -0.000000017 23 6 0.000001052 -0.000000399 0.000000137 24 6 0.000000484 -0.000000283 0.000000141 25 6 0.000000198 -0.000000390 0.000000031 26 6 0.000000740 -0.000000592 0.000000028 27 6 0.000000434 -0.000000838 0.000000076 28 6 -0.000000266 -0.000000628 -0.000000047 29 6 -0.000000695 -0.000000319 -0.000000194 30 6 -0.000000566 -0.000000335 -0.000000100 31 6 -0.000000634 -0.000000639 0.000000064 32 1 0.000000954 0.000000658 0.000000112 33 1 -0.000000755 0.000001663 -0.000000131 34 1 0.000000540 -0.000000717 0.000000117 35 1 -0.000001548 -0.000001444 -0.000000182 36 1 -0.000000421 0.000000793 -0.000000107 37 1 0.000001494 -0.000000714 0.000000199 38 1 0.000001220 -0.000000667 0.000000199 39 1 0.000000783 -0.000000896 0.000000166 40 1 -0.000001308 -0.000000289 -0.000000147 41 1 -0.000000872 -0.000000107 -0.000000096 42 1 -0.000000443 0.000001508 -0.000000088 43 1 0.000000661 0.000001679 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000685 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 0.000000095 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 20 68 DE= -6.73D-11 DEPred=-3.95D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00228 0.00333 0.00911 0.00968 Eigenvalues --- 0.01327 0.01560 0.01575 0.01607 0.01818 Eigenvalues --- 0.01858 0.01922 0.02019 0.02067 0.02096 Eigenvalues --- 0.02108 0.02151 0.02163 0.02196 0.02209 Eigenvalues --- 0.02212 0.02236 0.02256 0.02335 0.02378 Eigenvalues --- 0.02439 0.02518 0.02541 0.02613 0.02731 Eigenvalues --- 0.02949 0.03725 0.04413 0.05236 0.05387 Eigenvalues --- 0.05718 0.05840 0.06483 0.06527 0.07296 Eigenvalues --- 0.08043 0.08727 0.09242 0.10442 0.11975 Eigenvalues --- 0.12935 0.14683 0.15843 0.15892 0.15969 Eigenvalues --- 0.15998 0.16003 0.16008 0.16016 0.16118 Eigenvalues --- 0.16780 0.17311 0.18829 0.20378 0.21172 Eigenvalues --- 0.22017 0.22530 0.22756 0.22947 0.23753 Eigenvalues --- 0.23883 0.24197 0.24413 0.24620 0.24951 Eigenvalues --- 0.24981 0.25331 0.25973 0.26896 0.27712 Eigenvalues --- 0.29710 0.30043 0.31087 0.31750 0.32992 Eigenvalues --- 0.33310 0.33918 0.34346 0.34866 0.34982 Eigenvalues --- 0.35063 0.35244 0.35312 0.35364 0.35402 Eigenvalues --- 0.35427 0.35508 0.35652 0.35795 0.35978 Eigenvalues --- 0.36087 0.36584 0.36964 0.40288 0.42056 Eigenvalues --- 0.42528 0.44768 0.45217 0.45815 0.46549 Eigenvalues --- 0.46898 0.47480 0.48148 0.49087 0.50133 Eigenvalues --- 0.50405 0.51166 0.52050 0.53765 0.54222 Eigenvalues --- 0.54304 0.56693 0.57432 0.58790 0.60379 Eigenvalues --- 0.64649 0.67414 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.36929710D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39238 0.60762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 -0.00000 0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 0.00000 2.98756 R26 2.54324 -0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 0.00000 -0.00000 2.04469 R28 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 -0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 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-0.00184 D109 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000019 0.000004 NO Predicted change in Energy=-4.473920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669517 5.269945 7.278479 2 9 0 -1.115084 8.032187 3.889907 3 9 0 3.891413 9.710678 3.949331 4 8 0 3.114481 5.648253 4.846615 5 1 0 3.310393 5.419889 3.916281 6 7 0 5.280789 7.424238 0.936331 7 7 0 4.419063 6.009499 2.463449 8 7 0 4.982854 7.078439 3.075664 9 7 0 2.048228 7.513499 8.466228 10 7 0 -0.476314 9.384194 15.405924 11 6 0 4.621283 6.267861 1.183438 12 6 0 5.485263 7.908088 2.148374 13 6 0 4.947652 7.189131 4.523481 14 6 0 3.542148 6.942831 5.040576 15 6 0 2.431909 8.038000 4.930407 16 6 0 1.069210 7.566257 4.581789 17 6 0 0.118712 8.445168 4.213939 18 6 0 0.358901 9.865670 4.401088 19 6 0 1.646220 10.254505 4.347238 20 6 0 2.669004 9.406420 4.438392 21 6 0 3.080865 7.565708 6.292465 22 6 0 2.302046 6.892519 7.351517 23 6 0 1.021343 5.485249 8.851878 24 6 0 1.322200 6.728957 9.333537 25 6 0 0.937310 7.281653 10.646640 26 6 0 0.399002 6.469718 11.652108 27 6 0 0.031737 7.005737 12.875793 28 6 0 0.204948 8.373563 13.114560 29 6 0 0.748808 9.193457 12.120349 30 6 0 1.110782 8.647281 10.898945 31 6 0 -0.171872 8.933098 14.382064 32 1 0 4.280393 5.596805 0.408750 33 1 0 5.976168 8.836695 2.397695 34 1 0 0.844809 6.509514 4.642379 35 1 0 -0.460552 10.489143 4.752802 36 1 0 3.714582 8.343880 6.705535 37 1 0 0.453269 4.697149 9.323772 38 1 0 0.273904 5.404859 11.488635 39 1 0 -0.383049 6.370452 13.650106 40 1 0 0.883694 10.252682 12.308069 41 1 0 1.533031 9.275197 10.123557 42 1 0 5.318206 8.173772 4.796114 43 1 0 5.597736 6.424157 4.956799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183281 0.000000 3 F 5.978307 5.280708 0.000000 4 O 2.853944 4.948500 4.232261 0.000000 5 H 3.744240 5.139031 4.330075 0.977780 0.000000 6 N 7.609540 7.071097 4.029435 4.810128 4.096337 7 N 5.593877 6.062412 4.023058 2.740787 1.920289 8 N 5.649115 6.225551 2.980474 2.944914 2.500910 9 N 2.566653 5.587333 5.350447 4.209232 5.165102 10 N 9.358793 11.612691 12.265282 11.762231 12.730544 11 C 6.845311 6.583596 4.476145 4.009144 3.147367 12 C 6.916480 6.827366 3.005518 4.243580 3.747892 13 C 4.692489 6.153773 2.793473 2.416450 2.485865 14 C 3.363555 4.919404 2.995626 1.377117 1.907118 15 C 3.709017 3.696462 2.427038 2.486728 2.941885 16 C 3.592430 2.338147 3.600468 2.816382 3.173751 17 C 4.677441 1.340821 3.988083 4.147005 4.407691 18 C 5.578332 2.407405 3.564653 5.057502 5.358294 19 C 5.782609 3.573884 2.344135 4.860322 5.131151 20 C 5.116200 4.063087 1.351309 3.806431 4.071413 21 C 2.869608 4.857558 3.278439 2.401717 3.209902 22 C 1.743036 4.995835 4.694995 2.912522 3.871208 23 C 1.715247 5.972635 7.080008 4.522160 5.440969 24 C 2.544132 6.105069 6.669422 4.951026 5.917198 25 C 3.990941 7.101342 7.712382 6.406899 7.375325 26 C 4.709808 8.061360 9.057235 7.373151 8.331947 27 C 6.084836 9.116739 10.094331 8.707110 9.671471 28 C 6.770321 9.324872 9.968917 9.178867 10.147724 29 C 6.299632 8.518381 8.769779 8.430426 9.386600 30 C 4.982607 7.379664 7.560414 7.045543 8.000747 31 C 8.201849 10.572920 11.223049 10.607314 11.575898 32 H 7.356404 6.867366 5.441596 4.588752 3.643484 33 H 7.422331 7.291076 2.741829 4.934838 4.592061 34 H 3.027491 2.593439 4.473205 2.436164 2.791703 35 H 6.177076 2.685075 4.493459 6.018628 6.373157 36 H 3.736260 5.599159 3.081568 3.328980 4.061161 37 H 2.447566 6.565751 8.114242 5.294486 6.158447 38 H 4.437495 8.159216 9.405719 7.228039 8.158495 39 H 6.783935 9.927674 11.114547 9.500302 10.454302 40 H 7.123339 8.932589 8.899923 9.047124 9.983329 41 H 4.914788 6.885925 6.623645 6.595591 7.520152 42 H 5.282734 6.498344 2.261605 3.352193 3.519842 43 H 4.706730 6.984695 3.837675 2.603981 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153006 0.000000 10 N 15.695694 14.242927 13.680436 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426476 12 C 1.320973 2.200158 1.341865 7.203069 14.611021 13 C 3.610250 2.432010 1.452469 4.904806 12.355779 14 C 4.483241 2.877790 2.440267 3.780549 11.381948 15 C 4.944236 3.761580 3.296688 3.595044 10.954746 16 C 5.571977 4.258213 4.221728 4.006261 11.084017 17 C 6.199359 5.243065 5.179141 4.761619 11.247061 18 C 6.495392 5.925321 5.559348 4.991182 11.046982 19 C 5.731910 5.409012 4.778852 4.963951 11.294120 20 C 4.797384 4.301416 3.553931 4.493549 11.409658 21 C 5.792051 4.344414 3.768661 2.407137 9.950655 22 C 7.092972 5.399509 5.050170 1.301007 8.877004 23 C 9.195567 7.254749 7.183069 2.305865 7.771761 24 C 9.309507 7.570092 7.258340 1.376535 6.867228 25 C 10.638433 8.983630 8.586466 2.458066 5.391641 26 C 11.814010 10.040127 9.743594 3.736208 4.832338 27 C 13.049078 11.342753 10.980044 4.875276 3.509521 28 C 13.227798 11.695885 11.193085 5.073891 2.595351 29 C 12.196362 10.810370 10.208172 4.226506 3.511739 30 C 10.869153 9.437173 8.868931 2.842953 4.834746 31 C 14.587526 13.102577 12.563664 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182886 33 H 2.148063 3.228303 2.130206 7.348922 14.530943 34 H 5.852302 4.215809 4.461131 4.132557 11.218871 35 H 7.544673 7.008495 6.639004 5.379403 10.710284 36 H 6.048344 4.892947 4.047940 2.562482 9.713014 37 H 10.054408 8.032049 8.076294 3.348298 7.734668 38 H 11.853182 9.949971 9.785355 4.090175 5.634100 39 H 13.958137 12.179157 11.879098 5.838686 3.489160 40 H 12.516028 11.288046 10.588495 4.859938 3.492936 41 H 10.093407 8.813128 8.148608 2.473004 5.652677 42 H 3.932064 3.306639 2.066921 4.959683 12.149472 43 H 4.155091 2.788908 2.084426 5.108989 12.443477 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615557 1.517726 0.000000 15 C 4.686847 4.132743 2.686099 1.563381 0.000000 16 C 5.084471 5.053700 3.897170 2.591247 1.483585 17 C 5.847885 5.775369 4.999211 3.828872 2.455605 18 C 6.439364 5.931816 5.313707 4.368637 2.813880 19 C 5.895250 5.007887 4.508552 3.878459 2.422868 20 C 4.925106 3.926894 3.180542 2.682215 1.473386 21 C 5.491763 4.803317 2.599232 1.472408 1.580951 22 C 6.619234 6.183604 3.883941 2.623135 2.681560 23 C 8.507469 8.410333 6.087211 4.796356 4.887143 24 C 8.804583 8.387373 6.040885 4.837709 4.725738 25 C 10.205471 9.659029 7.320142 6.190956 5.956610 26 C 11.289883 10.874738 8.486759 7.335909 7.195378 27 C 12.582510 12.067838 9.693346 8.585894 8.363943 28 C 12.895335 12.180132 9.884470 8.852859 8.488363 29 C 11.965417 11.114247 8.908424 7.936703 7.474167 30 C 10.600771 9.810963 7.582500 6.567890 6.143293 31 C 14.292710 13.517286 11.244670 10.247854 9.844526 32 H 1.080122 3.133693 4.462258 4.879610 5.460926 33 H 3.147863 1.079565 2.879459 4.061526 4.428805 34 H 5.126834 5.450678 4.160449 2.760790 2.222187 35 H 7.508970 6.985529 6.339664 5.355441 3.795521 36 H 5.968712 4.908456 2.759577 2.182833 2.211309 37 H 9.279252 9.333672 7.032228 5.738469 5.863271 38 H 11.217913 10.984758 8.575600 7.390822 7.389233 39 H 13.433975 13.003509 10.601032 9.479388 9.313315 40 H 12.393780 11.396972 9.300586 8.416587 7.856950 41 H 9.925074 9.005147 6.882743 5.942489 5.413634 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900787 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034380 3.615487 2.644890 22 C 3.105672 4.125781 4.617410 4.556178 3.865315 23 C 4.750426 5.575514 6.279845 6.589997 6.129375 24 C 4.831582 5.532093 5.924185 6.115363 5.739786 25 C 6.072958 6.588135 6.783703 7.001634 6.786439 26 C 7.186166 7.701125 8.006958 8.321135 8.112634 27 C 8.377412 8.781073 8.950244 9.268080 9.160142 28 C 8.614340 8.901327 8.841644 9.081913 9.078230 29 C 7.718829 7.966699 7.758278 7.896356 7.921173 30 C 6.409119 6.761240 6.653717 6.767181 6.689029 31 C 9.972659 10.183972 10.038490 10.283449 10.352354 32 H 5.621805 6.317612 7.038471 6.644150 5.774751 33 H 5.519286 6.145065 6.051947 4.955740 3.927641 34 H 1.082004 2.111288 3.399722 3.841136 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375911 4.345908 3.672897 2.713330 37 H 5.576519 6.345863 7.138300 7.554683 7.138183 38 H 7.280706 7.885986 8.374926 8.740817 8.453102 39 H 9.261391 9.674578 9.915209 10.283344 10.167980 40 H 8.182095 8.328700 7.933821 7.997267 8.113896 41 H 5.817800 6.132930 5.871446 5.859839 5.799031 42 H 4.297554 5.239019 5.254833 4.244340 2.943748 43 H 4.685357 5.886938 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092564 4.721802 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484773 5.518027 4.950553 3.764155 2.421228 30 C 5.125493 4.133104 3.767881 2.484989 1.399533 31 C 8.825625 7.727407 6.625283 5.707724 4.232133 32 H 6.319300 7.334490 9.050982 9.470190 10.900886 33 H 5.016715 6.466788 8.799941 8.614400 9.790472 34 H 2.972924 3.099946 4.335916 4.720489 6.054412 35 H 4.843415 5.226947 6.636068 6.188727 6.854148 36 H 1.085254 2.125794 4.475724 3.903571 4.936991 37 H 4.931704 3.482444 1.080043 2.209837 2.943456 38 H 6.288758 4.841719 2.741827 2.737993 2.161346 39 H 8.219623 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890044 4.632145 3.404443 41 H 4.471622 3.735337 4.030223 2.674308 2.145395 42 H 2.759440 4.155589 6.491565 6.216411 7.363205 43 H 3.069493 4.100684 6.082480 6.126088 7.404672 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246257 13.629278 12.750276 11.375238 33 H 11.061262 12.185204 12.180831 11.044572 9.796893 34 H 7.024003 8.288331 8.698387 7.945615 6.617055 35 H 8.030880 8.852087 8.650871 7.577738 6.605803 36 H 6.242927 7.309313 7.307121 6.231999 4.945353 37 H 2.926789 4.257244 5.286564 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608543 9.725856 9.766364 8.692732 7.427730 43 H 8.476796 9.696858 9.971530 9.082818 7.770723 31 32 33 34 35 31 C 0.000000 32 H 15.040180 0.000000 33 H 13.469699 4.162744 0.000000 34 H 10.088056 5.528100 6.065082 0.000000 35 H 9.758448 8.079747 7.050424 4.189702 0.000000 36 H 8.624431 6.893189 4.890309 3.982099 5.084001 37 H 6.627246 9.743401 9.777975 5.035217 7.434785 38 H 4.584661 11.783576 11.266699 6.958263 8.471176 39 H 2.673483 14.059862 13.158220 9.092091 9.804674 40 H 2.675253 13.221518 11.231822 8.530862 7.677563 41 H 4.599849 10.745047 8.923155 6.177861 5.856026 42 H 11.072849 5.192954 2.573867 4.775423 6.225501 43 H 11.332201 4.806730 3.537310 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284658 0.000000 39 H 8.301329 4.713442 2.456809 0.000000 40 H 6.560933 6.321016 4.954261 4.298536 0.000000 41 H 4.160456 4.771170 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826195 10.684074 8.967509 43 H 3.207754 6.965526 8.488053 10.552074 9.535248 41 42 43 41 H 0.000000 42 H 6.627393 0.000000 43 H 7.165588 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237884 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9884359525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9543524614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000031 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1870 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2251 185. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001243 -0.000000371 0.000000184 2 9 -0.000000148 -0.000001827 0.000000106 3 9 -0.000001164 0.000000769 -0.000000266 4 8 0.000001002 0.000000398 0.000000237 5 1 0.000001107 0.000000474 0.000000142 6 7 -0.000000230 0.000001403 -0.000000073 7 7 0.000000749 0.000001055 -0.000000007 8 7 0.000000193 0.000001146 -0.000000109 9 7 -0.000000016 0.000000088 0.000000020 10 7 -0.000000827 -0.000000790 -0.000000112 11 6 0.000000694 0.000000638 0.000000036 12 6 -0.000000054 0.000001361 0.000000101 13 6 0.000000251 0.000001310 -0.000000083 14 6 0.000000152 0.000000303 -0.000000053 15 6 -0.000000011 0.000000026 0.000000085 16 6 -0.000000082 -0.000000773 -0.000000068 17 6 -0.000000730 -0.000001225 -0.000000095 18 6 -0.000001152 -0.000000932 -0.000000098 19 6 -0.000001524 -0.000000668 -0.000000117 20 6 -0.000001031 0.000000387 -0.000000118 21 6 -0.000000018 0.000000519 -0.000000132 22 6 0.000000253 0.000000102 0.000000168 23 6 0.000001211 -0.000000492 0.000000183 24 6 0.000000460 -0.000000256 0.000000001 25 6 0.000000234 -0.000000385 -0.000000006 26 6 0.000000591 -0.000000608 0.000000136 27 6 0.000000310 -0.000000763 0.000000018 28 6 -0.000000336 -0.000000581 -0.000000011 29 6 -0.000000671 -0.000000396 -0.000000089 30 6 -0.000000385 -0.000000253 -0.000000014 31 6 -0.000000538 -0.000000732 0.000000004 32 1 0.000000879 0.000000659 0.000000053 33 1 -0.000000723 0.000001625 -0.000000184 34 1 0.000000513 -0.000000875 0.000000099 35 1 -0.000001511 -0.000001551 -0.000000109 36 1 -0.000000327 0.000000747 -0.000000027 37 1 0.000001567 -0.000000705 0.000000197 38 1 0.000001155 -0.000000654 0.000000162 39 1 0.000000680 -0.000000852 0.000000091 40 1 -0.000001237 -0.000000318 -0.000000130 41 1 -0.000000754 -0.000000142 -0.000000055 42 1 -0.000000310 0.000001465 -0.000000063 43 1 0.000000533 0.000001676 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000111 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 20 69 DE= 2.27D-11 DEPred=-4.47D-11 R=-5.08D-01 Trust test=-5.08D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00228 0.00506 0.00849 0.00936 Eigenvalues --- 0.01317 0.01559 0.01567 0.01649 0.01820 Eigenvalues --- 0.01858 0.01932 0.02005 0.02044 0.02098 Eigenvalues --- 0.02112 0.02151 0.02164 0.02196 0.02206 Eigenvalues --- 0.02212 0.02230 0.02262 0.02331 0.02372 Eigenvalues --- 0.02432 0.02519 0.02540 0.02605 0.02834 Eigenvalues --- 0.03038 0.03704 0.04433 0.05215 0.05418 Eigenvalues --- 0.05723 0.05843 0.06452 0.06536 0.07454 Eigenvalues --- 0.08043 0.08735 0.09218 0.10511 0.11943 Eigenvalues --- 0.12880 0.14460 0.15816 0.15863 0.15970 Eigenvalues --- 0.15997 0.16003 0.16007 0.16016 0.16126 Eigenvalues --- 0.16734 0.17268 0.18776 0.20345 0.21358 Eigenvalues --- 0.22012 0.22499 0.22677 0.22924 0.23750 Eigenvalues --- 0.23878 0.24122 0.24415 0.24621 0.24952 Eigenvalues --- 0.24984 0.25269 0.25974 0.26894 0.27670 Eigenvalues --- 0.29750 0.30031 0.31090 0.31735 0.33156 Eigenvalues --- 0.33269 0.33717 0.34354 0.34773 0.34972 Eigenvalues --- 0.35058 0.35243 0.35304 0.35344 0.35401 Eigenvalues --- 0.35426 0.35509 0.35655 0.35792 0.35980 Eigenvalues --- 0.36088 0.36529 0.37002 0.40314 0.42029 Eigenvalues --- 0.42532 0.44531 0.45712 0.45836 0.46469 Eigenvalues --- 0.46792 0.47467 0.48157 0.49303 0.50097 Eigenvalues --- 0.50377 0.51400 0.51988 0.53550 0.54010 Eigenvalues --- 0.54249 0.56679 0.57297 0.58738 0.60391 Eigenvalues --- 0.64628 0.67248 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.99744259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44155 0.55845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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-0.00000 -0.00184 D109 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.157989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669516 5.269944 7.278478 2 9 0 -1.115092 8.032172 3.889913 3 9 0 3.891396 9.710679 3.949317 4 8 0 3.114485 5.648253 4.846615 5 1 0 3.310397 5.419890 3.916281 6 7 0 5.280807 7.424238 0.936333 7 7 0 4.419064 6.009506 2.463447 8 7 0 4.982858 7.078444 3.075665 9 7 0 2.048226 7.513499 8.466227 10 7 0 -0.476301 9.384197 15.405927 11 6 0 4.621293 6.267865 1.183437 12 6 0 5.485278 7.908088 2.148376 13 6 0 4.947650 7.189138 4.523482 14 6 0 3.542146 6.942833 5.040574 15 6 0 2.431904 8.037997 4.930404 16 6 0 1.069207 7.566249 4.581787 17 6 0 0.118703 8.445157 4.213942 18 6 0 0.358887 9.865660 4.401095 19 6 0 1.646204 10.254499 4.347241 20 6 0 2.668993 9.406418 4.438388 21 6 0 3.080861 7.565709 6.292463 22 6 0 2.302044 6.892519 7.351516 23 6 0 1.021341 5.485249 8.851878 24 6 0 1.322197 6.728957 9.333536 25 6 0 0.937308 7.281654 10.646639 26 6 0 0.398981 6.469724 11.652100 27 6 0 0.031719 7.005744 12.875786 28 6 0 0.204953 8.373565 13.114560 29 6 0 0.748832 9.193454 12.120357 30 6 0 1.110803 8.647278 10.898952 31 6 0 -0.171863 8.933100 14.382066 32 1 0 4.280403 5.596811 0.408749 33 1 0 5.976187 8.836692 2.397699 34 1 0 0.844810 6.509505 4.642374 35 1 0 -0.460567 10.489128 4.752813 36 1 0 3.714576 8.343883 6.705533 37 1 0 0.453269 4.697149 9.323771 38 1 0 0.273864 5.404868 11.488622 39 1 0 -0.383082 6.370462 13.650094 40 1 0 0.883737 10.252676 12.308082 41 1 0 1.533067 9.275191 10.123569 42 1 0 5.318199 8.173782 4.796113 43 1 0 5.597737 6.424168 4.956802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183273 0.000000 3 F 5.978311 5.280704 0.000000 4 O 2.853947 4.948502 4.232262 0.000000 5 H 3.744242 5.139034 4.330072 0.977780 0.000000 6 N 7.609547 7.071120 4.029435 4.810133 4.096342 7 N 5.593879 6.062414 4.023049 2.740788 1.920290 8 N 5.649119 6.225559 2.980473 2.944915 2.500912 9 N 2.566653 5.587329 5.350454 4.209233 5.165103 10 N 9.358794 11.612692 12.265288 11.762232 12.730546 11 C 6.845317 6.583609 4.476138 4.009147 3.147371 12 C 6.916487 6.827388 3.005525 4.243584 3.747896 13 C 4.692491 6.153776 2.793476 2.416451 2.485866 14 C 3.363557 4.919405 2.995629 1.377117 1.907118 15 C 3.709016 3.696463 2.427039 2.486727 2.941884 16 C 3.592427 2.338147 3.600466 2.816382 3.173751 17 C 4.677433 1.340821 3.988081 4.147006 4.407693 18 C 5.578323 2.407405 3.564652 5.057503 5.358295 19 C 5.782601 3.573883 2.344135 4.860321 5.131151 20 C 5.116198 4.063087 1.351309 3.806431 4.071413 21 C 2.869609 4.857556 3.278445 2.401717 3.209902 22 C 1.743036 4.995830 4.695000 2.912523 3.871208 23 C 1.715247 5.972626 7.080013 4.522162 5.440971 24 C 2.544133 6.105061 6.669428 4.951028 5.917200 25 C 3.990941 7.101336 7.712388 6.406901 7.375326 26 C 4.709808 8.061340 9.057242 7.373154 8.331950 27 C 6.084836 9.116723 10.094337 8.707113 9.671473 28 C 6.770322 9.324869 9.968923 9.178868 10.147725 29 C 6.299633 8.518391 8.769785 8.430426 9.386600 30 C 4.982607 7.379674 7.560420 7.045543 8.000747 31 C 8.201850 10.572920 11.223055 10.607315 11.575899 32 H 7.356409 6.867376 5.441586 4.588754 3.643486 33 H 7.422339 7.291104 2.741847 4.934843 4.592066 34 H 3.027490 2.593439 4.473202 2.436164 2.791701 35 H 6.177064 2.685076 4.493459 6.018627 6.373158 36 H 3.736260 5.599158 3.081578 3.328980 4.061160 37 H 2.447565 6.565741 8.114245 5.294488 6.158449 38 H 4.437495 8.159185 9.405726 7.228044 8.158499 39 H 6.783935 9.927650 11.114553 9.500305 10.454305 40 H 7.123340 8.932610 8.899929 9.047123 9.983328 41 H 4.914789 6.885949 6.623651 6.595589 7.520151 42 H 5.282736 6.498345 2.261611 3.352193 3.519843 43 H 4.706732 6.984697 3.837679 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626932 6.153007 0.000000 10 N 15.695697 14.242925 13.680434 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426478 12 C 1.320973 2.200158 1.341864 7.203074 14.611023 13 C 3.610250 2.432011 1.452469 4.904805 12.355774 14 C 4.483245 2.877788 2.440268 3.780550 11.381947 15 C 4.944244 3.761576 3.296690 3.595045 10.954747 16 C 5.571991 4.258210 4.221733 4.006262 11.084022 17 C 6.199380 5.243065 5.179149 4.761614 11.247060 18 C 6.495415 5.925321 5.559357 4.991175 11.046976 19 C 5.731929 5.409010 4.778859 4.963944 11.294113 20 C 4.797395 4.301412 3.553934 4.493549 11.409658 21 C 5.792056 4.344412 3.768662 2.407137 9.950654 22 C 7.092978 5.399509 5.050172 1.301007 8.877004 23 C 9.195574 7.254751 7.183072 2.305865 7.771762 24 C 9.309513 7.570093 7.258342 1.376535 6.867229 25 C 10.638438 8.983630 8.586467 2.458066 5.391642 26 C 11.814016 10.040129 9.743598 3.736209 4.832338 27 C 13.049084 11.342754 10.980047 4.875277 3.509521 28 C 13.227802 11.695884 11.193084 5.073891 2.595351 29 C 12.196365 10.810366 10.208168 4.226504 3.511739 30 C 10.869155 9.437169 8.868927 2.842951 4.834747 31 C 14.587530 13.102575 12.563662 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182889 33 H 2.148062 3.228302 2.130206 7.348929 14.530946 34 H 5.852311 4.215805 4.461134 4.132561 11.218880 35 H 7.544697 7.008495 6.639011 5.379391 10.710273 36 H 6.048346 4.892944 4.047940 2.562480 9.713010 37 H 10.054415 8.032052 8.076298 3.348298 7.734671 38 H 11.853191 9.949977 9.785363 4.090178 5.634100 39 H 13.958145 12.179160 11.879103 5.838687 3.489160 40 H 12.516029 11.288040 10.588488 4.859936 3.492936 41 H 10.093408 8.813123 8.148601 2.473000 5.652677 42 H 3.932063 3.306639 2.066921 4.959681 12.149465 43 H 4.155089 2.788913 2.084426 5.108985 12.443469 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615562 1.517726 0.000000 15 C 4.686849 4.132753 2.686098 1.563380 0.000000 16 C 5.084477 5.053715 3.897170 2.591247 1.483585 17 C 5.847895 5.775390 4.999213 3.828872 2.455606 18 C 6.439375 5.931839 5.313708 4.368637 2.813880 19 C 5.895257 5.007907 4.508552 3.878458 2.422867 20 C 4.925108 3.926908 3.180542 2.682214 1.473387 21 C 5.491765 4.803323 2.599232 1.472408 1.580951 22 C 6.619238 6.183610 3.883940 2.623135 2.681560 23 C 8.507474 8.410340 6.087212 4.796357 4.887142 24 C 8.804587 8.387378 6.040885 4.837710 4.725738 25 C 10.205474 9.659033 7.320140 6.190957 5.956611 26 C 11.289888 10.874745 8.486763 7.335911 7.195377 27 C 12.582515 12.067844 9.693348 8.585896 8.363942 28 C 12.895337 12.180135 9.884466 8.852859 8.488364 29 C 11.965418 11.114247 8.908415 7.936701 7.474171 30 C 10.600772 9.810964 7.582492 6.567888 6.143297 31 C 14.292712 13.517288 11.244665 10.247854 9.844528 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061533 4.428821 34 H 5.126837 5.450689 4.160449 2.760790 2.222188 35 H 7.508982 6.985552 6.339664 5.355439 3.795520 36 H 5.968712 4.908460 2.759575 2.182833 2.211310 37 H 9.279257 9.333678 7.032230 5.738471 5.863270 38 H 11.217920 10.984769 8.575609 7.390827 7.389230 39 H 13.433980 13.003517 10.601037 9.479391 9.313313 40 H 12.393779 11.396969 9.300573 8.416583 7.856956 41 H 9.925074 9.005145 6.882730 5.942485 5.413641 42 H 4.143624 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178353 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640675 3.723984 4.034376 3.615483 2.644890 22 C 3.105672 4.125777 4.617403 4.556172 3.865314 23 C 4.750424 5.575505 6.279834 6.589988 6.129373 24 C 4.831581 5.532087 5.924175 6.115354 5.739785 25 C 6.072958 6.588129 6.783692 7.001625 6.786438 26 C 7.186160 7.701109 8.006938 8.321121 8.112630 27 C 8.377408 8.781060 8.950226 9.268066 9.160139 28 C 8.614343 8.901324 8.841636 9.081905 9.078229 29 C 7.718838 7.966706 7.758281 7.896355 7.921175 30 C 6.409128 6.761248 6.653719 6.767180 6.689031 31 C 9.972663 10.183971 10.038484 10.283442 10.352354 32 H 5.621807 6.317620 7.038479 6.644154 5.774750 33 H 5.519305 6.145093 6.051978 4.955769 3.927663 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480372 4.375910 4.345905 3.672894 2.713332 37 H 5.576516 6.345854 7.138289 7.554674 7.138181 38 H 7.280694 7.885962 8.374899 8.740798 8.453097 39 H 9.261384 9.674560 9.915186 10.283327 10.167975 40 H 8.182110 8.328716 7.933832 7.997271 8.113901 41 H 5.817816 6.132949 5.871461 5.859847 5.799037 42 H 4.297554 5.239020 5.254833 4.244339 2.943748 43 H 4.685357 5.886939 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509037 1.399992 27 C 7.276741 5.973672 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271898 2.796292 29 C 6.484770 5.518026 4.950555 3.764155 2.421228 30 C 5.125491 4.133103 3.767883 2.484989 1.399533 31 C 8.825624 7.727407 6.625284 5.707725 4.232133 32 H 6.319301 7.334493 9.050986 9.470193 10.900889 33 H 5.016723 6.466796 8.799949 8.614407 9.790478 34 H 2.972925 3.099948 4.335918 4.720493 6.054417 35 H 4.843409 5.226937 6.636052 6.188711 6.854132 36 H 1.085254 2.125794 4.475723 3.903571 4.936990 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288762 4.841721 2.741825 2.737994 2.161346 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945129 6.153844 5.890046 4.632145 3.404443 41 H 4.471617 3.735335 4.030225 2.674308 2.145395 42 H 2.759439 4.155588 6.491565 6.216410 7.363202 43 H 3.069491 4.100683 6.082481 6.126086 7.404669 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926456 13.246261 13.629281 12.750278 11.375240 33 H 11.061271 12.185212 12.180836 11.044573 9.796895 34 H 7.024002 8.288331 8.698395 7.945629 6.617068 35 H 8.030852 8.852062 8.650857 7.577738 6.605803 36 H 6.242930 7.309315 7.307118 6.231992 4.945346 37 H 2.926787 4.257243 5.286566 5.303302 4.303147 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725857 9.766359 8.692720 7.427720 43 H 8.476800 9.696860 9.971523 9.082804 7.770710 31 32 33 34 35 31 C 0.000000 32 H 15.040183 0.000000 33 H 13.469702 4.162744 0.000000 34 H 10.088064 5.528100 6.065097 0.000000 35 H 9.758436 8.079756 7.050455 4.189703 0.000000 36 H 8.624428 6.893189 4.890315 3.982101 5.083995 37 H 6.627248 9.743407 9.777982 5.035218 7.434769 38 H 4.584661 11.783581 11.266712 6.958255 8.471139 39 H 2.673483 14.059866 13.158229 9.092088 9.804642 40 H 2.675253 13.221519 11.231819 8.530880 7.677574 41 H 4.599849 10.745048 8.923154 6.177880 5.856042 42 H 11.072843 5.192954 2.573867 4.775423 6.225499 43 H 11.332194 4.806733 3.537303 4.764080 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584395 2.284651 0.000000 39 H 8.301332 4.713441 2.456809 0.000000 40 H 6.560922 6.321020 4.954261 4.298536 0.000000 41 H 4.160443 4.771175 4.292826 4.954337 2.479759 42 H 2.499285 7.500281 8.826204 10.684079 8.967493 43 H 3.207750 6.965527 8.488066 10.552080 9.535228 41 42 43 41 H 0.000000 42 H 6.627376 0.000000 43 H 7.165567 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237881 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9881408526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9540573704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000014 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001229 -0.000000160 0.000000159 2 9 -0.000000351 -0.000001895 0.000000009 3 9 -0.000001289 0.000000702 -0.000000056 4 8 0.000001063 0.000000330 0.000000117 5 1 0.000001024 0.000000435 0.000000132 6 7 -0.000000119 0.000001316 -0.000000117 7 7 0.000000873 0.000000825 0.000000072 8 7 0.000000100 0.000001205 0.000000027 9 7 0.000000126 0.000000023 -0.000000152 10 7 -0.000000818 -0.000000835 -0.000000116 11 6 0.000000636 0.000000917 0.000000145 12 6 -0.000000287 0.000001296 -0.000000113 13 6 0.000000249 0.000001263 -0.000000031 14 6 0.000000277 0.000000413 0.000000062 15 6 -0.000000246 0.000000305 0.000000020 16 6 0.000000069 -0.000000725 0.000000121 17 6 -0.000000453 -0.000001288 -0.000000006 18 6 -0.000001260 -0.000001138 -0.000000096 19 6 -0.000001209 -0.000000332 -0.000000242 20 6 -0.000000974 -0.000000044 -0.000000227 21 6 -0.000000032 0.000000407 -0.000000137 22 6 0.000000383 0.000000145 0.000000042 23 6 0.000001157 -0.000000495 0.000000112 24 6 0.000000425 -0.000000325 0.000000153 25 6 0.000000257 -0.000000377 0.000000067 26 6 0.000000727 -0.000000595 0.000000119 27 6 0.000000479 -0.000000743 0.000000085 28 6 -0.000000300 -0.000000656 -0.000000077 29 6 -0.000000807 -0.000000361 -0.000000121 30 6 -0.000000519 -0.000000294 -0.000000050 31 6 -0.000000569 -0.000000646 0.000000063 32 1 0.000000908 0.000000687 0.000000090 33 1 -0.000000745 0.000001726 -0.000000126 34 1 0.000000493 -0.000000801 0.000000103 35 1 -0.000001585 -0.000001456 -0.000000156 36 1 -0.000000444 0.000000782 -0.000000098 37 1 0.000001520 -0.000000750 0.000000226 38 1 0.000001245 -0.000000698 0.000000210 39 1 0.000000782 -0.000000890 0.000000151 40 1 -0.000001357 -0.000000284 -0.000000172 41 1 -0.000000873 -0.000000090 -0.000000138 42 1 -0.000000354 0.000001465 -0.000000084 43 1 0.000000571 0.000001636 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000099 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 70 DE= 6.37D-12 DEPred=-3.16D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00253 0.00368 0.00896 0.00987 Eigenvalues --- 0.01359 0.01564 0.01575 0.01624 0.01821 Eigenvalues --- 0.01859 0.01928 0.02009 0.02053 0.02097 Eigenvalues --- 0.02110 0.02151 0.02163 0.02196 0.02207 Eigenvalues --- 0.02212 0.02237 0.02251 0.02335 0.02379 Eigenvalues --- 0.02455 0.02518 0.02544 0.02617 0.02778 Eigenvalues --- 0.02985 0.03670 0.04447 0.05217 0.05408 Eigenvalues --- 0.05720 0.05859 0.06469 0.06550 0.07337 Eigenvalues --- 0.08049 0.08813 0.09243 0.10629 0.12071 Eigenvalues --- 0.12877 0.14688 0.15829 0.15858 0.15970 Eigenvalues --- 0.15998 0.16003 0.16007 0.16016 0.16121 Eigenvalues --- 0.16841 0.17297 0.18819 0.20384 0.21394 Eigenvalues --- 0.22009 0.22520 0.22745 0.22930 0.23737 Eigenvalues --- 0.23893 0.24130 0.24448 0.24608 0.24944 Eigenvalues --- 0.24987 0.25360 0.25980 0.27061 0.27694 Eigenvalues --- 0.29741 0.30033 0.31095 0.31749 0.33115 Eigenvalues --- 0.33280 0.33814 0.34352 0.34797 0.34962 Eigenvalues --- 0.35063 0.35245 0.35303 0.35353 0.35401 Eigenvalues --- 0.35427 0.35506 0.35652 0.35793 0.35978 Eigenvalues --- 0.36081 0.36566 0.37012 0.40249 0.42043 Eigenvalues --- 0.42528 0.44222 0.45493 0.45814 0.46524 Eigenvalues --- 0.46924 0.47433 0.48165 0.49078 0.50121 Eigenvalues --- 0.50400 0.51281 0.52083 0.53903 0.54005 Eigenvalues --- 0.54272 0.56701 0.57293 0.58859 0.60376 Eigenvalues --- 0.64651 0.67353 1.28446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.18936478D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58383 0.41617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 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D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000039 0.000004 NO Predicted change in Energy=-2.985521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669579 5.269918 7.278500 2 9 0 -1.115081 8.032197 3.889973 3 9 0 3.891423 9.710676 3.949343 4 8 0 3.114490 5.648247 4.846611 5 1 0 3.310385 5.419889 3.916272 6 7 0 5.280747 7.424254 0.936308 7 7 0 4.419035 6.009507 2.463426 8 7 0 4.982841 7.078439 3.075643 9 7 0 2.048251 7.513488 8.466231 10 7 0 -0.476396 9.384226 15.405879 11 6 0 4.621239 6.267879 1.183415 12 6 0 5.485242 7.908093 2.148352 13 6 0 4.947660 7.189120 4.523461 14 6 0 3.542162 6.942822 5.040573 15 6 0 2.431926 8.037996 4.930426 16 6 0 1.069221 7.566259 4.581825 17 6 0 0.118720 8.445174 4.213987 18 6 0 0.358916 9.865674 4.401137 19 6 0 1.646235 10.254506 4.347272 20 6 0 2.669019 9.406418 4.438413 21 6 0 3.080897 7.565693 6.292472 22 6 0 2.302084 6.892503 7.351528 23 6 0 1.021394 5.485227 8.851894 24 6 0 1.322228 6.728944 9.333543 25 6 0 0.937318 7.281649 10.646636 26 6 0 0.398992 6.469722 11.652100 27 6 0 0.031704 7.005750 12.875775 28 6 0 0.204912 8.373577 13.114535 29 6 0 0.748790 9.193464 12.120329 30 6 0 1.110786 8.647279 10.898935 31 6 0 -0.171934 8.933122 14.382028 32 1 0 4.280333 5.596832 0.408726 33 1 0 5.976156 8.836695 2.397674 34 1 0 0.844817 6.509517 4.642418 35 1 0 -0.460531 10.489148 4.752862 36 1 0 3.714623 8.343861 6.705539 37 1 0 0.453329 4.697123 9.323791 38 1 0 0.273893 5.404862 11.488633 39 1 0 -0.383097 6.370471 13.650084 40 1 0 0.883673 10.252690 12.308043 41 1 0 1.533048 9.275190 10.123550 42 1 0 5.318222 8.173757 4.796096 43 1 0 5.597747 6.424139 4.956763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183303 0.000000 3 F 5.978311 5.280710 0.000000 4 O 2.853942 4.948499 4.232263 0.000000 5 H 3.744238 5.139026 4.330075 0.977780 0.000000 6 N 7.609540 7.071092 4.029432 4.810129 4.096339 7 N 5.593875 6.062404 4.023055 2.740788 1.920290 8 N 5.649112 6.225548 2.980472 2.944914 2.500911 9 N 2.566653 5.587295 5.350439 4.209233 5.165102 10 N 9.358794 11.612579 12.265261 11.762234 12.730544 11 C 6.845311 6.583589 4.476141 4.009145 3.147369 12 C 6.916478 6.827365 3.005517 4.243580 3.747893 13 C 4.692482 6.153773 2.793474 2.416450 2.485865 14 C 3.363553 4.919404 2.995627 1.377117 1.907118 15 C 3.709027 3.696462 2.427038 2.486729 2.941885 16 C 3.592446 2.338147 3.600470 2.816382 3.173748 17 C 4.677461 1.340821 3.988085 4.147004 4.407687 18 C 5.578353 2.407404 3.564653 5.057502 5.358289 19 C 5.782626 3.573885 2.344135 4.860323 5.131148 20 C 5.116210 4.063088 1.351309 3.806432 4.071412 21 C 2.869608 4.857557 3.278439 2.401717 3.209902 22 C 1.743036 4.995826 4.694993 2.912522 3.871207 23 C 1.715247 5.972624 7.080007 4.522159 5.440967 24 C 2.544133 6.105030 6.669415 4.951027 5.917197 25 C 3.990941 7.101279 7.712370 6.406901 7.375324 26 C 4.709809 8.061288 9.057226 7.373156 8.331951 27 C 6.084836 9.116652 10.094318 8.707115 9.671474 28 C 6.770322 9.324777 9.968899 9.178869 10.147723 29 C 6.299632 8.518293 8.769759 8.430425 9.386596 30 C 4.982607 7.379591 7.560396 7.045542 8.000742 31 C 8.201850 10.572815 11.223029 10.607317 11.575898 32 H 7.356405 6.867355 5.441592 4.588753 3.643485 33 H 7.422328 7.291077 2.741829 4.934838 4.592062 34 H 3.027502 2.593439 4.473207 2.436164 2.791703 35 H 6.177100 2.685074 4.493458 6.018628 6.373153 36 H 3.736256 5.599159 3.081567 3.328980 4.061161 37 H 2.447565 6.565745 8.114241 5.294484 6.158444 38 H 4.437496 8.159153 9.405714 7.228048 8.158503 39 H 6.783936 9.927583 11.114535 9.500309 10.454307 40 H 7.123340 8.932497 8.899899 9.047122 9.983322 41 H 4.914789 6.885862 6.623625 6.595586 7.520144 42 H 5.282727 6.498345 2.261607 3.352192 3.519842 43 H 4.706718 6.984694 3.837676 2.603980 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626934 6.153010 0.000000 10 N 15.695689 14.242930 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426470 12 C 1.320973 2.200158 1.341864 7.203070 14.611027 13 C 3.610250 2.432010 1.452469 4.904817 12.355804 14 C 4.483241 2.877789 2.440267 3.780551 11.381951 15 C 4.944233 3.761577 3.296687 3.595029 10.954715 16 C 5.571975 4.258209 4.221726 4.006233 11.083956 17 C 6.199353 5.243056 5.179137 4.761586 11.246974 18 C 6.495382 5.925311 5.559343 4.991154 11.046894 19 C 5.731900 5.409003 4.778848 4.963932 11.294057 20 C 4.797378 4.301410 3.553928 4.493535 11.409620 21 C 5.792050 4.344413 3.768661 2.407138 9.950657 22 C 7.092971 5.399509 5.050171 1.301007 8.877004 23 C 9.195566 7.254748 7.183068 2.305865 7.771761 24 C 9.309505 7.570093 7.258344 1.376535 6.867229 25 C 10.638430 8.983631 8.586472 2.458066 5.391642 26 C 11.814012 10.040133 9.743605 3.736210 4.832338 27 C 13.049079 11.342759 10.980056 4.875278 3.509521 28 C 13.227794 11.695887 11.193094 5.073892 2.595351 29 C 12.196354 10.810367 10.208176 4.226505 3.511739 30 C 10.869145 9.437169 8.868933 2.842951 4.834747 31 C 14.587522 13.102579 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577829 16.182874 33 H 2.148063 3.228302 2.130206 7.348925 14.530953 34 H 5.852305 4.215810 4.461133 4.132525 11.218808 35 H 7.544663 7.008485 6.638999 5.379372 10.710176 36 H 6.048342 4.892946 4.047940 2.562490 9.713028 37 H 10.054407 8.032048 8.076293 3.348298 7.734670 38 H 11.853189 9.949983 9.785370 4.090179 5.634100 39 H 13.958141 12.179166 11.879113 5.838688 3.489160 40 H 12.516016 11.288041 10.588497 4.859936 3.492936 41 H 10.093395 8.813120 8.148606 2.473000 5.652677 42 H 3.932064 3.306639 2.066921 4.959694 12.149499 43 H 4.155091 2.788909 2.084426 5.109009 12.443526 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539106 0.000000 14 C 4.061727 3.615557 1.517726 0.000000 15 C 4.686844 4.132742 2.686100 1.563382 0.000000 16 C 5.084468 5.053700 3.897169 2.591247 1.483585 17 C 5.847876 5.775367 4.999210 3.828872 2.455605 18 C 6.439353 5.931812 5.313707 4.368638 2.813880 19 C 5.895239 5.007882 4.508552 3.878461 2.422869 20 C 4.925099 3.926891 3.180543 2.682216 1.473386 21 C 5.491762 4.803316 2.599233 1.472408 1.580950 22 C 6.619233 6.183604 3.883943 2.623135 2.681557 23 C 8.507468 8.410333 6.087212 4.796355 4.887140 24 C 8.804581 8.387374 6.040894 4.837710 4.725726 25 C 10.205468 9.659032 7.320156 6.190958 5.956591 26 C 11.289884 10.874745 8.486779 7.335914 7.195360 27 C 12.582511 12.067846 9.693368 8.585899 8.363920 28 C 12.895330 12.180137 9.884490 8.852862 8.488336 29 C 11.965408 11.114247 8.908440 7.936703 7.474139 30 C 10.600763 9.810962 7.582513 6.567889 6.143268 31 C 14.292705 13.517291 11.244693 10.247857 9.844496 32 H 1.080122 3.133693 4.462258 4.879610 5.460921 33 H 3.147863 1.079564 2.879458 4.061526 4.428805 34 H 5.126837 5.450682 4.160449 2.760789 2.222187 35 H 7.508958 6.985524 6.339664 5.355442 3.795521 36 H 5.968711 4.908456 2.759578 2.182833 2.211309 37 H 9.279250 9.333671 7.032228 5.738467 5.863270 38 H 11.217920 10.984770 8.575622 7.390830 7.389220 39 H 13.433978 13.003520 10.601057 9.479395 9.313293 40 H 12.393767 11.396969 9.300600 8.416585 7.856919 41 H 9.925062 9.005141 6.882750 5.942485 5.413609 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900788 3.178356 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640673 3.723986 4.034382 3.615491 2.644891 22 C 3.105664 4.125775 4.617408 4.556178 3.865314 23 C 4.750418 5.575507 6.279843 6.589998 6.129374 24 C 4.831556 5.532063 5.924160 6.115347 5.739774 25 C 6.072919 6.588085 6.783656 7.001603 6.786418 26 C 7.186125 7.701070 8.006907 8.321101 8.112613 27 C 8.377364 8.781007 8.950180 9.268036 9.160115 28 C 8.614287 8.901253 8.841570 9.081862 9.078198 29 C 7.718777 7.966628 7.758207 7.896305 7.921140 30 C 6.409073 6.761181 6.653659 6.767140 6.689001 31 C 9.972601 10.183890 10.038408 10.283391 10.352319 32 H 5.621800 6.317601 7.038456 6.644136 5.774743 33 H 5.519287 6.145066 6.051945 4.955737 3.927640 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480370 4.375912 4.345911 3.672903 2.713333 37 H 5.576514 6.345860 7.138302 7.554686 7.138183 38 H 7.280672 7.885939 8.374883 8.740790 8.453087 39 H 9.261343 9.674510 9.915143 10.283299 10.167954 40 H 8.182040 8.328625 7.933745 7.997211 8.113859 41 H 5.817757 6.132877 5.871393 5.859800 5.799003 42 H 4.297555 5.239021 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292713 5.536934 4.211903 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727408 6.625284 5.707725 4.232133 32 H 6.319298 7.334488 9.050979 9.470186 10.900879 33 H 5.016714 6.466788 8.799941 8.614403 9.790477 34 H 2.972919 3.099933 4.335902 4.720458 6.054369 35 H 4.843418 5.226946 6.636067 6.188699 6.854094 36 H 1.085254 2.125796 4.475725 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841722 2.741825 2.737994 2.161347 39 H 8.219627 6.866916 5.077291 4.655015 3.405061 40 H 6.945130 6.153844 5.890045 4.632145 3.404443 41 H 4.471618 3.735334 4.030225 2.674308 2.145395 42 H 2.759440 4.155591 6.491566 6.216420 7.363220 43 H 3.069495 4.100690 6.082484 6.126106 7.404700 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246252 13.629268 12.750262 11.375225 33 H 11.061271 12.185215 12.180839 11.044576 9.796894 34 H 7.023958 8.288279 8.698332 7.945561 6.617007 35 H 8.030818 8.852009 8.650781 7.577652 6.605735 36 H 6.242938 7.309326 7.307133 6.232009 4.945362 37 H 2.926787 4.257243 5.286565 5.303301 4.303146 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608563 9.725879 9.766386 8.692750 7.427745 43 H 8.476832 9.696899 9.971571 9.082853 7.770751 31 32 33 34 35 31 C 0.000000 32 H 15.040169 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.087996 5.528102 6.065086 0.000000 35 H 9.758347 8.079732 7.050422 4.189701 0.000000 36 H 8.624444 6.893188 4.890308 3.982094 5.084005 37 H 6.627247 9.743399 9.777974 5.035205 7.434788 38 H 4.584661 11.783579 11.266712 6.958224 8.471124 39 H 2.673483 14.059860 13.158233 9.092039 9.804594 40 H 2.675254 13.221499 11.231822 8.530807 7.677470 41 H 4.599849 10.745031 8.923152 6.177817 5.855966 42 H 11.072874 5.192954 2.573867 4.775424 6.225504 43 H 11.332247 4.806731 3.537309 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584400 2.284652 0.000000 39 H 8.301343 4.713440 2.456809 0.000000 40 H 6.560942 6.321019 4.954261 4.298536 0.000000 41 H 4.160462 4.771174 4.292827 4.954337 2.479759 42 H 2.499287 7.500280 8.826216 10.684100 8.967527 43 H 3.207757 6.965526 8.488090 10.552119 9.535282 41 42 43 41 H 0.000000 42 H 6.627402 0.000000 43 H 7.165609 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237902 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896678335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9555843126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000037 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2667 608. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001203 -0.000000221 0.000000099 2 9 -0.000000223 -0.000001851 0.000000013 3 9 -0.000001050 0.000000677 -0.000000249 4 8 0.000000906 0.000000450 0.000000237 5 1 0.000001138 0.000000389 0.000000062 6 7 -0.000000021 0.000001180 0.000000081 7 7 0.000000639 0.000000905 0.000000030 8 7 0.000000330 0.000001200 0.000000044 9 7 0.000000094 0.000000053 0.000000063 10 7 -0.000000739 -0.000000833 -0.000000079 11 6 0.000000621 0.000000840 -0.000000091 12 6 -0.000000232 0.000001498 -0.000000126 13 6 0.000000032 0.000001345 -0.000000009 14 6 0.000000224 0.000000622 0.000000015 15 6 -0.000000187 -0.000000147 -0.000000096 16 6 -0.000000088 -0.000000742 -0.000000022 17 6 -0.000000529 -0.000001275 0.000000043 18 6 -0.000001175 -0.000000955 -0.000000169 19 6 -0.000001643 -0.000000590 -0.000000055 20 6 -0.000000937 0.000000184 -0.000000043 21 6 0.000000066 0.000000425 0.000000043 22 6 0.000000244 0.000000086 0.000000031 23 6 0.000001041 -0.000000473 0.000000154 24 6 0.000000546 -0.000000226 0.000000034 25 6 0.000000176 -0.000000440 0.000000038 26 6 0.000000630 -0.000000599 0.000000132 27 6 0.000000400 -0.000000784 0.000000021 28 6 -0.000000284 -0.000000572 0.000000008 29 6 -0.000000712 -0.000000407 -0.000000153 30 6 -0.000000488 -0.000000216 -0.000000045 31 6 -0.000000617 -0.000000689 -0.000000007 32 1 0.000000925 0.000000656 0.000000094 33 1 -0.000000701 0.000001633 -0.000000174 34 1 0.000000539 -0.000000815 0.000000077 35 1 -0.000001510 -0.000001527 -0.000000167 36 1 -0.000000347 0.000000750 -0.000000054 37 1 0.000001550 -0.000000712 0.000000224 38 1 0.000001233 -0.000000676 0.000000170 39 1 0.000000757 -0.000000878 0.000000145 40 1 -0.000001266 -0.000000304 -0.000000135 41 1 -0.000000810 -0.000000125 -0.000000090 42 1 -0.000000293 0.000001519 -0.000000092 43 1 0.000000559 0.000001650 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000049 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 20 71 DE= -2.00D-11 DEPred=-2.99D-11 R= 6.70D-01 Trust test= 6.70D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00232 0.00372 0.00870 0.00983 Eigenvalues --- 0.01323 0.01556 0.01566 0.01623 0.01820 Eigenvalues --- 0.01858 0.01929 0.02030 0.02048 0.02099 Eigenvalues --- 0.02111 0.02151 0.02163 0.02196 0.02208 Eigenvalues --- 0.02212 0.02236 0.02258 0.02336 0.02373 Eigenvalues --- 0.02434 0.02518 0.02539 0.02603 0.02792 Eigenvalues --- 0.02902 0.03693 0.04403 0.05203 0.05438 Eigenvalues --- 0.05711 0.05840 0.06458 0.06517 0.07343 Eigenvalues --- 0.08020 0.08771 0.09228 0.10651 0.11879 Eigenvalues --- 0.12878 0.14544 0.15828 0.15872 0.15971 Eigenvalues --- 0.15997 0.16003 0.16009 0.16017 0.16122 Eigenvalues --- 0.16799 0.17288 0.18800 0.20379 0.21430 Eigenvalues --- 0.22016 0.22503 0.22668 0.22928 0.23732 Eigenvalues --- 0.23884 0.24250 0.24424 0.24621 0.24945 Eigenvalues --- 0.24963 0.25263 0.25968 0.26963 0.27660 Eigenvalues --- 0.29732 0.29990 0.31148 0.31669 0.33169 Eigenvalues --- 0.33288 0.33706 0.34354 0.34845 0.34952 Eigenvalues --- 0.35063 0.35248 0.35304 0.35345 0.35402 Eigenvalues --- 0.35426 0.35509 0.35655 0.35791 0.35972 Eigenvalues --- 0.36069 0.36547 0.37027 0.40282 0.42044 Eigenvalues --- 0.42530 0.44490 0.45534 0.45813 0.46507 Eigenvalues --- 0.46693 0.47412 0.48151 0.49153 0.50109 Eigenvalues --- 0.50368 0.51345 0.52073 0.53853 0.54088 Eigenvalues --- 0.54275 0.56687 0.57497 0.58796 0.60403 Eigenvalues --- 0.64590 0.67304 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.11098996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85075 0.14925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00184 D109 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.128456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669520 5.269940 7.278481 2 9 0 -1.115083 8.032192 3.889914 3 9 0 3.891415 9.710677 3.949333 4 8 0 3.114480 5.648252 4.846613 5 1 0 3.310389 5.419890 3.916277 6 7 0 5.280788 7.424241 0.936328 7 7 0 4.419054 6.009504 2.463442 8 7 0 4.982854 7.078438 3.075661 9 7 0 2.048232 7.513495 8.466229 10 7 0 -0.476326 9.384201 15.405917 11 6 0 4.621274 6.267868 1.183432 12 6 0 5.485268 7.908086 2.148372 13 6 0 4.947653 7.189126 4.523479 14 6 0 3.542149 6.942828 5.040575 15 6 0 2.431912 8.037998 4.930410 16 6 0 1.069212 7.566258 4.581791 17 6 0 0.118714 8.445171 4.213945 18 6 0 0.358905 9.865672 4.401099 19 6 0 1.646224 10.254505 4.347248 20 6 0 2.669008 9.406419 4.438397 21 6 0 3.080868 7.565703 6.292467 22 6 0 2.302050 6.892515 7.351519 23 6 0 1.021346 5.485247 8.851881 24 6 0 1.322202 6.728954 9.333538 25 6 0 0.937311 7.281652 10.646640 26 6 0 0.399011 6.469717 11.652111 27 6 0 0.031742 7.005738 12.875795 28 6 0 0.204943 8.373566 13.114556 29 6 0 0.748795 9.193461 12.120342 30 6 0 1.110773 8.647283 10.898940 31 6 0 -0.171882 8.933103 14.382059 32 1 0 4.280378 5.596817 0.408743 33 1 0 5.976179 8.836689 2.397696 34 1 0 0.844810 6.509515 4.642378 35 1 0 -0.460547 10.489144 4.752817 36 1 0 3.714588 8.343874 6.705536 37 1 0 0.453270 4.697148 9.323774 38 1 0 0.273922 5.404856 11.488643 39 1 0 -0.383037 6.370452 13.650111 40 1 0 0.883673 10.252687 12.308057 41 1 0 1.533016 9.275199 10.123549 42 1 0 5.318210 8.173766 4.796112 43 1 0 5.597736 6.424150 4.956793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183284 0.000000 3 F 5.978309 5.280707 0.000000 4 O 2.853947 4.948499 4.232261 0.000000 5 H 3.744242 5.139029 4.330073 0.977780 0.000000 6 N 7.609545 7.071098 4.029434 4.810130 4.096339 7 N 5.593880 6.062405 4.023053 2.740788 1.920289 8 N 5.649118 6.225551 2.980474 2.944915 2.500911 9 N 2.566653 5.587330 5.350447 4.209233 5.165103 10 N 9.358793 11.612677 12.265279 11.762232 12.730546 11 C 6.845315 6.583591 4.476141 4.009145 3.147369 12 C 6.916484 6.827371 3.005521 4.243582 3.747893 13 C 4.692490 6.153773 2.793474 2.416450 2.485865 14 C 3.363557 4.919404 2.995627 1.377117 1.907118 15 C 3.709019 3.696463 2.427038 2.486727 2.941883 16 C 3.592434 2.338147 3.600467 2.816380 3.173748 17 C 4.677443 1.340821 3.988082 4.147004 4.407689 18 C 5.578332 2.407405 3.564652 5.057501 5.358291 19 C 5.782608 3.573884 2.344135 4.860321 5.131149 20 C 5.116201 4.063087 1.351309 3.806430 4.071412 21 C 2.869609 4.857558 3.278441 2.401717 3.209902 22 C 1.743036 4.995835 4.694996 2.912522 3.871208 23 C 1.715247 5.972635 7.080009 4.522163 5.440972 24 C 2.544132 6.105066 6.669422 4.951028 5.917199 25 C 3.990941 7.101336 7.712380 6.406901 7.375326 26 C 4.709808 8.061359 9.057234 7.373153 8.331949 27 C 6.084836 9.116735 10.094329 8.707112 9.671473 28 C 6.770321 9.324860 9.968914 9.178869 10.147725 29 C 6.299632 8.518364 8.769775 8.430427 9.386601 30 C 4.982606 7.379649 7.560411 7.045544 8.000747 31 C 8.201849 10.572907 11.223046 10.607316 11.575900 32 H 7.356408 6.867358 5.441591 4.588753 3.643485 33 H 7.422336 7.291086 2.741838 4.934840 4.592063 34 H 3.027496 2.593439 4.473204 2.436163 2.791699 35 H 6.177075 2.685075 4.493459 6.018626 6.373154 36 H 3.736259 5.599160 3.081570 3.328980 4.061160 37 H 2.447566 6.565751 8.114243 5.294489 6.158450 38 H 4.437494 8.159222 9.405718 7.228041 8.158497 39 H 6.783935 9.927674 11.114546 9.500304 10.454304 40 H 7.123339 8.932568 8.899919 9.047126 9.983329 41 H 4.914788 6.885905 6.623641 6.595592 7.520152 42 H 5.282735 6.498345 2.261608 3.352193 3.519842 43 H 4.706731 6.984695 3.837677 2.603981 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153008 0.000000 10 N 15.695694 14.242927 13.680439 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203071 14.611023 13 C 3.610250 2.432011 1.452469 4.904808 12.355783 14 C 4.483242 2.877789 2.440268 3.780550 11.381949 15 C 4.944237 3.761576 3.296688 3.595042 10.954741 16 C 5.571978 4.258206 4.221728 4.006260 11.084012 17 C 6.199361 5.243058 5.179141 4.761615 11.247048 18 C 6.495395 5.925315 5.559349 4.991176 11.046965 19 C 5.731913 5.409007 4.778853 4.963945 11.294105 20 C 4.797386 4.301412 3.553932 4.493546 11.409650 21 C 5.792053 4.344413 3.768662 2.407137 9.950656 22 C 7.092974 5.399510 5.050172 1.301007 8.877004 23 C 9.195571 7.254751 7.183072 2.305865 7.771760 24 C 9.309509 7.570093 7.258342 1.376535 6.867228 25 C 10.638434 8.983631 8.586468 2.458066 5.391642 26 C 11.814011 10.040128 9.743595 3.736207 4.832338 27 C 13.049080 11.342754 10.980046 4.875276 3.509521 28 C 13.227798 11.695886 11.193087 5.073892 2.595351 29 C 12.196362 10.810370 10.208175 4.226507 3.511739 30 C 10.869153 9.437172 8.868933 2.842954 4.834747 31 C 14.587526 13.102577 12.563666 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182884 33 H 2.148062 3.228303 2.130207 7.348926 14.530947 34 H 5.852301 4.215803 4.461130 4.132558 11.218868 35 H 7.544676 7.008489 6.639004 5.379394 10.710261 36 H 6.048344 4.892946 4.047941 2.562481 9.713015 37 H 10.054413 8.032053 8.076298 3.348298 7.734667 38 H 11.853184 9.949973 9.785355 4.090174 5.634101 39 H 13.958139 12.179159 11.879100 5.838685 3.489160 40 H 12.516027 11.288045 10.588498 4.859940 3.492936 41 H 10.093406 8.813127 8.148611 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959684 12.149475 43 H 4.155090 2.788910 2.084426 5.108992 12.443485 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686844 4.132746 2.686099 1.563381 0.000000 16 C 5.084467 5.053703 3.897169 2.591247 1.483585 17 C 5.847880 5.775374 4.999211 3.828872 2.455605 18 C 6.439361 5.931822 5.313707 4.368637 2.813880 19 C 5.895247 5.007893 4.508552 3.878458 2.422868 20 C 4.925104 3.926899 3.180542 2.682214 1.473387 21 C 5.491763 4.803320 2.599233 1.472408 1.580951 22 C 6.619235 6.183607 3.883942 2.623135 2.681560 23 C 8.507473 8.410337 6.087213 4.796358 4.887143 24 C 8.804584 8.387376 6.040887 4.837710 4.725737 25 C 10.205472 9.659031 7.320144 6.190957 5.956608 26 C 11.289884 10.874739 8.486760 7.335909 7.195377 27 C 12.582512 12.067840 9.693348 8.585895 8.363941 28 C 12.895335 12.180135 9.884473 8.852860 8.488359 29 C 11.965416 11.114249 8.908428 7.936704 7.474162 30 C 10.600770 9.810966 7.582505 6.567892 6.143288 31 C 14.292710 13.517288 11.244674 10.247855 9.844522 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079564 2.879459 4.061529 4.428813 34 H 5.126830 5.450680 4.160448 2.760790 2.222187 35 H 7.508967 6.985535 6.339664 5.355440 3.795520 36 H 5.968711 4.908458 2.759577 2.182833 2.211310 37 H 9.279256 9.333676 7.032231 5.738471 5.863272 38 H 11.217916 10.984759 8.575599 7.390822 7.389234 39 H 13.433977 13.003511 10.601033 9.479389 9.313315 40 H 12.393778 11.396974 9.300592 8.416589 7.856944 41 H 9.925073 9.005150 6.882749 5.942491 5.413628 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900789 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640676 3.723987 4.034379 3.615486 2.644889 22 C 3.105674 4.125781 4.617408 4.556175 3.865314 23 C 4.750428 5.575513 6.279841 6.589994 6.129374 24 C 4.831581 5.532090 5.924178 6.115357 5.739783 25 C 6.072956 6.588129 6.783693 7.001625 6.786434 26 C 7.186167 7.701123 8.006953 8.321129 8.112630 27 C 8.377411 8.781069 8.950236 9.268071 9.160137 28 C 8.614336 8.901317 8.841629 9.081900 9.078223 29 C 7.718821 7.966684 7.758259 7.896340 7.921164 30 C 6.409112 6.761227 6.653699 6.767166 6.689021 31 C 9.972654 10.183961 10.038475 10.283435 10.352347 32 H 5.621798 6.317605 7.038464 6.644144 5.774746 33 H 5.519293 6.145075 6.051959 4.955752 3.927650 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375911 4.345907 3.672896 2.713330 37 H 5.576521 6.345862 7.138297 7.554679 7.138182 38 H 7.280710 7.885990 8.374925 8.740814 8.453100 39 H 9.261393 9.674577 9.915203 10.283337 10.167976 40 H 8.182085 8.328682 7.933798 7.997248 8.113886 41 H 5.817789 6.132913 5.871424 5.859821 5.799021 42 H 4.297555 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825625 7.727408 6.625283 5.707724 4.232133 32 H 6.319299 7.334491 9.050985 9.470191 10.900886 33 H 5.016719 6.466792 8.799946 8.614404 9.790476 34 H 2.972925 3.099948 4.335920 4.720491 6.054413 35 H 4.843413 5.226943 6.636062 6.188718 6.854135 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931705 3.482444 1.080043 2.209837 2.943456 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219622 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153847 5.890043 4.632145 3.404443 41 H 4.471623 3.735338 4.030222 2.674308 2.145395 42 H 2.759441 4.155590 6.491567 6.216413 7.363207 43 H 3.069493 4.100686 6.082483 6.126091 7.404676 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926454 13.246258 13.629277 12.750274 11.375235 33 H 11.061264 12.185207 12.180835 11.044577 9.796898 34 H 7.024007 8.288333 8.698385 7.945610 6.617050 35 H 8.030871 8.852075 8.650851 7.577713 6.605780 36 H 6.242925 7.309312 7.307121 6.232002 4.945356 37 H 2.926790 4.257244 5.286562 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608543 9.725857 9.766367 8.692736 7.427735 43 H 8.476798 9.696861 9.971536 9.082827 7.770731 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469703 4.162744 0.000000 34 H 10.088053 5.528093 6.065088 0.000000 35 H 9.758427 8.079741 7.050436 4.189702 0.000000 36 H 8.624432 6.893188 4.890312 3.982100 5.083999 37 H 6.627245 9.743406 9.777980 5.035221 7.434779 38 H 4.584661 11.783579 11.266700 6.958270 8.471173 39 H 2.673483 14.059864 13.158222 9.092095 9.804666 40 H 2.675253 13.221514 11.231827 8.530855 7.677532 41 H 4.599849 10.745043 8.923161 6.177853 5.855998 42 H 11.072852 5.192954 2.573867 4.775424 6.225502 43 H 11.332209 4.806732 3.537307 4.764079 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584384 2.284660 0.000000 39 H 8.301327 4.713443 2.456810 0.000000 40 H 6.560937 6.321014 4.954261 4.298536 0.000000 41 H 4.160460 4.771169 4.292826 4.954337 2.479760 42 H 2.499288 7.500282 8.826192 10.684074 8.967516 43 H 3.207755 6.965529 8.488051 10.552076 9.535259 41 42 43 41 H 0.000000 42 H 6.627399 0.000000 43 H 7.165598 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237886 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9884582119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9543747162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000050 0.000027 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001315 -0.000000355 0.000000165 2 9 -0.000000158 -0.000001834 0.000000103 3 9 -0.000001269 0.000000714 -0.000000119 4 8 0.000001111 0.000000237 0.000000101 5 1 0.000001010 0.000000461 0.000000218 6 7 -0.000000199 0.000001406 -0.000000206 7 7 0.000000812 0.000001024 0.000000117 8 7 0.000000083 0.000001148 0.000000006 9 7 -0.000000033 0.000000093 -0.000000081 10 7 -0.000000912 -0.000000757 -0.000000026 11 6 0.000000725 0.000000862 0.000000167 12 6 -0.000000231 0.000001144 -0.000000038 13 6 0.000000363 0.000001296 -0.000000152 14 6 0.000000100 0.000000126 0.000000026 15 6 0.000000145 0.000000536 -0.000000014 16 6 -0.000000112 -0.000000771 0.000000128 17 6 -0.000000778 -0.000001310 -0.000000062 18 6 -0.000001048 -0.000000944 -0.000000070 19 6 -0.000001178 -0.000000638 -0.000000133 20 6 -0.000001279 0.000000273 -0.000000368 21 6 0.000000097 0.000000449 -0.000000210 22 6 0.000000238 0.000000135 0.000000194 23 6 0.000001247 -0.000000480 0.000000123 24 6 0.000000444 -0.000000309 0.000000028 25 6 0.000000274 -0.000000356 0.000000011 26 6 0.000000626 -0.000000608 0.000000189 27 6 0.000000369 -0.000000510 0.000000097 28 6 -0.000000379 -0.000000579 0.000000116 29 6 -0.000000802 -0.000000487 0.000000117 30 6 -0.000000417 -0.000000262 0.000000013 31 6 -0.000000364 -0.000000888 -0.000000441 32 1 0.000000859 0.000000701 0.000000085 33 1 -0.000000703 0.000001708 -0.000000120 34 1 0.000000498 -0.000000930 0.000000107 35 1 -0.000001611 -0.000001496 -0.000000132 36 1 -0.000000411 0.000000794 -0.000000071 37 1 0.000001558 -0.000000716 0.000000195 38 1 0.000001150 -0.000000669 0.000000168 39 1 0.000000688 -0.000000849 0.000000032 40 1 -0.000001264 -0.000000355 -0.000000175 41 1 -0.000000765 -0.000000132 -0.000000090 42 1 -0.000000339 0.000001487 -0.000000055 43 1 0.000000542 0.000001643 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000137 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 20 72 DE= 3.09D-11 DEPred=-1.13D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00214 0.00446 0.00877 0.00972 Eigenvalues --- 0.01336 0.01558 0.01563 0.01645 0.01822 Eigenvalues --- 0.01858 0.01939 0.02018 0.02059 0.02098 Eigenvalues --- 0.02112 0.02151 0.02164 0.02197 0.02207 Eigenvalues --- 0.02212 0.02239 0.02259 0.02336 0.02373 Eigenvalues --- 0.02441 0.02519 0.02543 0.02608 0.02867 Eigenvalues --- 0.03130 0.03658 0.04483 0.05200 0.05414 Eigenvalues --- 0.05714 0.05839 0.06453 0.06540 0.07457 Eigenvalues --- 0.08049 0.08757 0.09241 0.10454 0.12010 Eigenvalues --- 0.12842 0.14571 0.15810 0.15859 0.15969 Eigenvalues --- 0.15998 0.16003 0.16009 0.16017 0.16121 Eigenvalues --- 0.16749 0.17282 0.18803 0.20342 0.21503 Eigenvalues --- 0.22011 0.22469 0.22703 0.22916 0.23714 Eigenvalues --- 0.23865 0.24164 0.24457 0.24610 0.24940 Eigenvalues --- 0.24995 0.25371 0.25981 0.26993 0.27741 Eigenvalues --- 0.29712 0.30018 0.31104 0.31672 0.33239 Eigenvalues --- 0.33341 0.33714 0.34354 0.34791 0.34949 Eigenvalues --- 0.35054 0.35244 0.35310 0.35365 0.35401 Eigenvalues --- 0.35427 0.35508 0.35657 0.35791 0.35977 Eigenvalues --- 0.36096 0.36534 0.37034 0.40288 0.42034 Eigenvalues --- 0.42527 0.44027 0.45754 0.45872 0.46485 Eigenvalues --- 0.46779 0.47462 0.48148 0.49263 0.50079 Eigenvalues --- 0.50364 0.51427 0.52058 0.53647 0.54061 Eigenvalues --- 0.54248 0.56782 0.57428 0.58828 0.60380 Eigenvalues --- 0.64577 0.67301 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.83193671D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18687 0.81313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 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0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.386116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669559 5.269928 7.278491 2 9 0 -1.115091 8.032186 3.889969 3 9 0 3.891403 9.710676 3.949316 4 8 0 3.114492 5.648249 4.846612 5 1 0 3.310393 5.419890 3.916274 6 7 0 5.280777 7.424245 0.936315 7 7 0 4.419046 6.009509 2.463433 8 7 0 4.982850 7.078442 3.075649 9 7 0 2.048242 7.513493 8.466228 10 7 0 -0.476363 9.384217 15.405893 11 6 0 4.621263 6.267872 1.183422 12 6 0 5.485262 7.908089 2.148358 13 6 0 4.947657 7.189130 4.523467 14 6 0 3.542157 6.942827 5.040572 15 6 0 2.431918 8.037995 4.930417 16 6 0 1.069214 7.566253 4.581814 17 6 0 0.118709 8.445165 4.213984 18 6 0 0.358900 9.865667 4.401139 19 6 0 1.646218 10.254501 4.347270 20 6 0 2.669005 9.406417 4.438401 21 6 0 3.080885 7.565700 6.292467 22 6 0 2.302070 6.892509 7.351522 23 6 0 1.021376 5.485235 8.851887 24 6 0 1.322217 6.728949 9.333538 25 6 0 0.937314 7.281651 10.646635 26 6 0 0.398979 6.469725 11.652095 27 6 0 0.031701 7.005751 12.875774 28 6 0 0.204926 8.373574 13.114541 29 6 0 0.748812 9.193460 12.120339 30 6 0 1.110800 8.647278 10.898942 31 6 0 -0.171910 8.933116 14.382039 32 1 0 4.280363 5.596822 0.408734 33 1 0 5.976176 8.836691 2.397680 34 1 0 0.844815 6.509509 4.642400 35 1 0 -0.460547 10.489136 4.752871 36 1 0 3.714606 8.343870 6.705535 37 1 0 0.453310 4.697131 9.323782 38 1 0 0.273867 5.404868 11.488622 39 1 0 -0.383107 6.370472 13.650080 40 1 0 0.883710 10.252683 12.308059 41 1 0 1.533069 9.275188 10.123559 42 1 0 5.318211 8.173772 4.796098 43 1 0 5.597746 6.424157 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183284 0.000000 3 F 5.978315 5.280705 0.000000 4 O 2.853943 4.948504 4.232263 0.000000 5 H 3.744239 5.139036 4.330071 0.977780 0.000000 6 N 7.609545 7.071124 4.029430 4.810132 4.096341 7 N 5.593876 6.062418 4.023046 2.740787 1.920289 8 N 5.649115 6.225562 2.980471 2.944915 2.500912 9 N 2.566653 5.587295 5.350453 4.209233 5.165102 10 N 9.358794 11.612600 12.265281 11.762233 12.730544 11 C 6.845314 6.583613 4.476133 4.009147 3.147370 12 C 6.916484 6.827391 3.005521 4.243584 3.747895 13 C 4.692486 6.153778 2.793477 2.416451 2.485866 14 C 3.363554 4.919406 2.995630 1.377117 1.907118 15 C 3.709021 3.696463 2.427039 2.486728 2.941883 16 C 3.592435 2.338148 3.600466 2.816384 3.173751 17 C 4.677443 1.340821 3.988081 4.147008 4.407694 18 C 5.578333 2.407405 3.564652 5.057504 5.358296 19 C 5.782609 3.573883 2.344135 4.860322 5.131150 20 C 5.116204 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857553 3.278448 2.401717 3.209902 22 C 1.743036 4.995819 4.695003 2.912522 3.871208 23 C 1.715247 5.972611 7.080014 4.522160 5.440968 24 C 2.544133 6.105026 6.669427 4.951027 5.917198 25 C 3.990941 7.101282 7.712385 6.406901 7.375325 26 C 4.709809 8.061284 9.057240 7.373156 8.331951 27 C 6.084837 9.116654 10.094334 8.707115 9.671474 28 C 6.770322 9.324791 9.968918 9.178869 10.147724 29 C 6.299633 8.518315 8.769778 8.430425 9.386597 30 C 4.982607 7.379609 7.560415 7.045542 8.000743 31 C 8.201850 10.572833 11.223048 10.607316 11.575898 32 H 7.356407 6.867381 5.441581 4.588754 3.643486 33 H 7.422336 7.291106 2.741843 4.934842 4.592065 34 H 3.027497 2.593440 4.473202 2.436166 2.791703 35 H 6.177074 2.685076 4.493459 6.018628 6.373158 36 H 3.736257 5.599155 3.081584 3.328980 4.061161 37 H 2.447565 6.565729 8.114247 5.294485 6.158445 38 H 4.437496 8.159138 9.405726 7.228048 8.158502 39 H 6.783936 9.927581 11.114550 9.500308 10.454307 40 H 7.123340 8.932528 8.899920 9.047122 9.983324 41 H 4.914789 6.885888 6.623645 6.595586 7.520146 42 H 5.282731 6.498346 2.261613 3.352193 3.519843 43 H 4.706724 6.984699 3.837680 2.603982 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626932 6.153010 0.000000 10 N 15.695695 14.242927 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426474 12 C 1.320973 2.200158 1.341864 7.203075 14.611029 13 C 3.610250 2.432011 1.452469 4.904812 12.355792 14 C 4.483245 2.877788 2.440268 3.780551 11.381950 15 C 4.944242 3.761575 3.296689 3.595034 10.954726 16 C 5.571991 4.258211 4.221733 4.006239 11.083975 17 C 6.199382 5.243067 5.179151 4.761585 11.246989 18 C 6.495415 5.925322 5.559357 4.991147 11.046903 19 C 5.731927 5.409009 4.778858 4.963926 11.294064 20 C 4.797392 4.301410 3.553933 4.493539 11.409632 21 C 5.792055 4.344412 3.768662 2.407137 9.950656 22 C 7.092976 5.399508 5.050172 1.301007 8.877004 23 C 9.195571 7.254748 7.183070 2.305865 7.771762 24 C 9.309511 7.570092 7.258344 1.376535 6.867229 25 C 10.638436 8.983630 8.586471 2.458066 5.391642 26 C 11.814017 10.040132 9.743605 3.736210 4.832338 27 C 13.049085 11.342757 10.980055 4.875278 3.509521 28 C 13.227800 11.695885 11.193091 5.073892 2.595351 29 C 12.196361 10.810365 10.208173 4.226504 3.511739 30 C 10.869151 9.437168 8.868931 2.842950 4.834747 31 C 14.587528 13.102577 12.563670 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228302 2.130206 7.348931 14.530955 34 H 5.852313 4.215807 4.461135 4.132539 11.218834 35 H 7.544698 7.008496 6.639012 5.379358 10.710181 36 H 6.048347 4.892945 4.047940 2.562486 9.713021 37 H 10.054412 8.032048 8.076295 3.348298 7.734671 38 H 11.853194 9.949982 9.785371 4.090180 5.634100 39 H 13.958146 12.179165 11.879112 5.838688 3.489160 40 H 12.516023 11.288038 10.588492 4.859935 3.492936 41 H 10.093402 8.813119 8.148602 2.472998 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149486 43 H 4.155089 2.788913 2.084426 5.108999 12.443503 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615562 1.517726 0.000000 15 C 4.686847 4.132751 2.686098 1.563380 0.000000 16 C 5.084478 5.053715 3.897171 2.591248 1.483586 17 C 5.847898 5.775392 4.999214 3.828873 2.455606 18 C 6.439377 5.931839 5.313709 4.368637 2.813880 19 C 5.895256 5.007906 4.508552 3.878458 2.422867 20 C 4.925106 3.926905 3.180542 2.682215 1.473387 21 C 5.491764 4.803322 2.599232 1.472408 1.580950 22 C 6.619236 6.183609 3.883942 2.623135 2.681557 23 C 8.507471 8.410338 6.087212 4.796356 4.887140 24 C 8.804584 8.387379 6.040891 4.837710 4.725729 25 C 10.205471 9.659035 7.320150 6.190958 5.956597 26 C 11.289887 10.874749 8.486775 7.335914 7.195365 27 C 12.582513 12.067849 9.693363 8.585899 8.363927 28 C 12.895334 12.180140 9.884481 8.852861 8.488346 29 C 11.965413 11.114249 8.908429 7.936702 7.474151 30 C 10.600767 9.810965 7.582503 6.567888 6.143279 31 C 14.292709 13.517293 11.244683 10.247856 9.844507 32 H 1.080122 3.133693 4.462259 4.879611 5.460924 33 H 3.147863 1.079564 2.879458 4.061532 4.428819 34 H 5.126840 5.450690 4.160450 2.760790 2.222188 35 H 7.508984 6.985552 6.339664 5.355439 3.795520 36 H 5.968712 4.908461 2.759576 2.182834 2.211310 37 H 9.279253 9.333676 7.032229 5.738469 5.863269 38 H 11.217922 10.984775 8.575622 7.390831 7.389222 39 H 13.433980 13.003524 10.601052 9.479395 9.313299 40 H 12.393772 11.396970 9.300586 8.416583 7.856934 41 H 9.925067 9.005144 6.882738 5.942483 5.413622 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900790 3.178353 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034374 3.615482 2.644890 22 C 3.105664 4.125767 4.617395 4.556167 3.865313 23 C 4.750415 5.575495 6.279826 6.589984 6.129372 24 C 4.831560 5.532058 5.924149 6.115338 5.739777 25 C 6.072928 6.588087 6.783651 7.001599 6.786424 26 C 7.186130 7.701066 8.006896 8.321094 8.112617 27 C 8.377372 8.781007 8.950174 9.268032 9.160121 28 C 8.614303 8.901263 8.841574 9.081864 9.078208 29 C 7.718797 7.966645 7.758218 7.896312 7.921153 30 C 6.409092 6.761195 6.653666 6.767144 6.689012 31 C 9.972618 10.183904 10.038415 10.283396 10.352330 32 H 5.621808 6.317622 7.038480 6.644152 5.774747 33 H 5.519305 6.145093 6.051977 4.955767 3.927660 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345903 3.672894 2.713334 37 H 5.576510 6.345846 7.138283 7.554672 7.138181 38 H 7.280670 7.885927 8.374866 8.740778 8.453088 39 H 9.261349 9.674507 9.915134 10.283293 10.167958 40 H 8.182065 8.328650 7.933763 7.997224 8.113875 41 H 5.817780 6.132898 5.871408 5.859810 5.799017 42 H 4.297554 5.239020 5.254832 4.244339 2.943748 43 H 4.685358 5.886940 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271898 2.796292 29 C 6.484771 5.518025 4.950556 3.764155 2.421228 30 C 5.125490 4.133102 3.767884 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232133 32 H 6.319300 7.334491 9.050982 9.470189 10.900883 33 H 5.016722 6.466796 8.799948 8.614409 9.790482 34 H 2.972922 3.099939 4.335906 4.720470 6.054386 35 H 4.843406 5.226927 6.636042 6.188681 6.854082 36 H 1.085254 2.125795 4.475724 3.903575 4.936996 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288765 4.841723 2.741824 2.737994 2.161347 39 H 8.219627 6.866916 5.077290 4.655016 3.405061 40 H 6.945128 6.153843 5.890046 4.632145 3.404444 41 H 4.471616 3.735333 4.030226 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216417 7.363214 43 H 3.069492 4.100687 6.082484 6.126098 7.404688 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926453 13.246256 13.629273 12.750269 11.375231 33 H 11.061277 12.185220 12.180843 11.044579 9.796898 34 H 7.023971 8.288296 8.698355 7.945588 6.617032 35 H 8.030800 8.851996 8.650780 7.577659 6.605737 36 H 6.242937 7.309323 7.307127 6.232001 4.945354 37 H 2.926787 4.257243 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608560 9.725874 9.766376 8.692737 7.427733 43 H 8.476823 9.696887 9.971552 9.082830 7.770732 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088020 5.528103 6.065098 0.000000 35 H 9.758350 8.079758 7.050454 4.189702 0.000000 36 H 8.624438 6.893189 4.890315 3.982098 5.083992 37 H 6.627248 9.743402 9.777980 5.035209 7.434762 38 H 4.584661 11.783581 11.266719 6.958230 8.471098 39 H 2.673483 14.059863 13.158238 9.092052 9.804577 40 H 2.675254 13.221507 11.231824 8.530838 7.677487 41 H 4.599849 10.745038 8.923155 6.177845 5.855977 42 H 11.072862 5.192954 2.573867 4.775423 6.225498 43 H 11.332226 4.806733 3.537303 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584401 2.284649 0.000000 39 H 8.301341 4.713440 2.456809 0.000000 40 H 6.560932 6.321021 4.954261 4.298536 0.000000 41 H 4.160451 4.771176 4.292827 4.954337 2.479759 42 H 2.499286 7.500281 8.826217 10.684096 8.967510 43 H 3.207751 6.965527 8.488087 10.552108 9.535255 41 42 43 41 H 0.000000 42 H 6.627387 0.000000 43 H 7.165585 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892312143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551477053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000042 -0.000029 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2726 1745. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1182 223. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001204 -0.000000177 0.000000153 2 9 -0.000000315 -0.000001904 0.000000016 3 9 -0.000001074 0.000000731 -0.000000165 4 8 0.000000961 0.000000355 0.000000118 5 1 0.000001073 0.000000373 0.000000066 6 7 0.000000019 0.000001209 0.000000016 7 7 0.000000737 0.000000773 0.000000049 8 7 0.000000193 0.000001247 0.000000001 9 7 0.000000093 -0.000000003 0.000000001 10 7 -0.000000787 -0.000000801 -0.000000038 11 6 0.000000559 0.000000952 0.000000085 12 6 -0.000000266 0.000001429 -0.000000180 13 6 0.000000146 0.000001251 0.000000003 14 6 0.000000308 0.000000643 0.000000048 15 6 -0.000000395 0.000000005 -0.000000078 16 6 0.000000017 -0.000000700 0.000000053 17 6 -0.000000390 -0.000001190 -0.000000018 18 6 -0.000001286 -0.000001216 -0.000000092 19 6 -0.000001370 -0.000000283 -0.000000193 20 6 -0.000001041 -0.000000039 -0.000000110 21 6 0.000000042 0.000000396 -0.000000007 22 6 0.000000400 0.000000100 0.000000006 23 6 0.000001109 -0.000000449 0.000000174 24 6 0.000000465 -0.000000279 0.000000088 25 6 0.000000227 -0.000000395 0.000000049 26 6 0.000000677 -0.000000590 0.000000093 27 6 0.000000433 -0.000000658 0.000000103 28 6 -0.000000300 -0.000000600 0.000000011 29 6 -0.000000770 -0.000000419 -0.000000069 30 6 -0.000000510 -0.000000285 -0.000000037 31 6 -0.000000538 -0.000000766 -0.000000162 32 1 0.000000925 0.000000680 0.000000108 33 1 -0.000000729 0.000001678 -0.000000138 34 1 0.000000519 -0.000000790 0.000000093 35 1 -0.000001527 -0.000001483 -0.000000158 36 1 -0.000000406 0.000000814 -0.000000080 37 1 0.000001514 -0.000000735 0.000000230 38 1 0.000001228 -0.000000693 0.000000179 39 1 0.000000771 -0.000000884 0.000000125 40 1 -0.000001308 -0.000000315 -0.000000167 41 1 -0.000000846 -0.000000110 -0.000000110 42 1 -0.000000339 0.000001497 -0.000000095 43 1 0.000000578 0.000001631 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 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 20 73 DE= -1.09D-11 DEPred=-6.39D-11 R= 1.71D-01 Trust test= 1.71D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00257 0.00358 0.00886 0.00974 Eigenvalues --- 0.01342 0.01549 0.01565 0.01624 0.01822 Eigenvalues --- 0.01858 0.01932 0.02017 0.02067 0.02094 Eigenvalues --- 0.02110 0.02151 0.02163 0.02196 0.02209 Eigenvalues --- 0.02212 0.02243 0.02252 0.02337 0.02375 Eigenvalues --- 0.02440 0.02518 0.02542 0.02612 0.02823 Eigenvalues --- 0.03078 0.03670 0.04459 0.05194 0.05409 Eigenvalues --- 0.05714 0.05839 0.06464 0.06525 0.07353 Eigenvalues --- 0.08037 0.08777 0.09243 0.10516 0.12004 Eigenvalues --- 0.12863 0.14649 0.15828 0.15866 0.15968 Eigenvalues --- 0.15998 0.16003 0.16008 0.16016 0.16119 Eigenvalues --- 0.16805 0.17328 0.18814 0.20383 0.21403 Eigenvalues --- 0.22014 0.22499 0.22725 0.22929 0.23724 Eigenvalues --- 0.23874 0.24210 0.24455 0.24609 0.24939 Eigenvalues --- 0.24994 0.25357 0.25979 0.26966 0.27777 Eigenvalues --- 0.29625 0.30055 0.31115 0.31688 0.33213 Eigenvalues --- 0.33297 0.33815 0.34346 0.34820 0.34952 Eigenvalues --- 0.35055 0.35246 0.35313 0.35368 0.35401 Eigenvalues --- 0.35427 0.35506 0.35657 0.35793 0.35968 Eigenvalues --- 0.36058 0.36574 0.37045 0.40240 0.42045 Eigenvalues --- 0.42531 0.44249 0.45656 0.45830 0.46513 Eigenvalues --- 0.46872 0.47436 0.48154 0.49126 0.50098 Eigenvalues --- 0.50380 0.51293 0.52099 0.53831 0.54156 Eigenvalues --- 0.54258 0.56755 0.57532 0.58834 0.60370 Eigenvalues --- 0.64580 0.67408 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.25835624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72772 0.27228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 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-0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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=-7.986859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669579 5.269917 7.278500 2 9 0 -1.115081 8.032199 3.889978 3 9 0 3.891424 9.710673 3.949340 4 8 0 3.114490 5.648245 4.846610 5 1 0 3.310382 5.419890 3.916270 6 7 0 5.280750 7.424255 0.936308 7 7 0 4.419027 6.009512 2.463423 8 7 0 4.982841 7.078439 3.075642 9 7 0 2.048252 7.513488 8.466231 10 7 0 -0.476400 9.384228 15.405876 11 6 0 4.621233 6.267884 1.183412 12 6 0 5.485249 7.908090 2.148352 13 6 0 4.947661 7.189117 4.523461 14 6 0 3.542163 6.942820 5.040573 15 6 0 2.431928 8.037995 4.930427 16 6 0 1.069222 7.566259 4.581826 17 6 0 0.118721 8.445175 4.213992 18 6 0 0.358919 9.865675 4.401143 19 6 0 1.646238 10.254506 4.347276 20 6 0 2.669021 9.406416 4.438414 21 6 0 3.080899 7.565691 6.292473 22 6 0 2.302085 6.892501 7.351528 23 6 0 1.021393 5.485227 8.851894 24 6 0 1.322228 6.728944 9.333543 25 6 0 0.937317 7.281649 10.646636 26 6 0 0.398999 6.469721 11.652102 27 6 0 0.031710 7.005749 12.875777 28 6 0 0.204909 8.373578 13.114533 29 6 0 0.748780 9.193466 12.120324 30 6 0 1.110778 8.647281 10.898931 31 6 0 -0.171937 8.933123 14.382026 32 1 0 4.280322 5.596842 0.408723 33 1 0 5.976169 8.836688 2.397676 34 1 0 0.844817 6.509516 4.642418 35 1 0 -0.460528 10.489149 4.752870 36 1 0 3.714625 8.343858 6.705539 37 1 0 0.453327 4.697124 9.323791 38 1 0 0.273908 5.404860 11.488638 39 1 0 -0.383085 6.370469 13.650089 40 1 0 0.883658 10.252694 12.308036 41 1 0 1.533035 9.275192 10.123544 42 1 0 5.318224 8.173754 4.796096 43 1 0 5.597747 6.424136 4.956762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183301 0.000000 3 F 5.978312 5.280709 0.000000 4 O 2.853942 4.948499 4.232262 0.000000 5 H 3.744238 5.139025 4.330072 0.977780 0.000000 6 N 7.609542 7.071097 4.029428 4.810131 4.096340 7 N 5.593875 6.062398 4.023046 2.740787 1.920289 8 N 5.649113 6.225549 2.980469 2.944914 2.500912 9 N 2.566653 5.587292 5.350441 4.209234 5.165102 10 N 9.358793 11.612571 12.265263 11.762234 12.730544 11 C 6.845312 6.583586 4.476133 4.009145 3.147369 12 C 6.916481 6.827372 3.005517 4.243583 3.747895 13 C 4.692483 6.153773 2.793473 2.416450 2.485866 14 C 3.363553 4.919404 2.995627 1.377117 1.907118 15 C 3.709026 3.696462 2.427038 2.486729 2.941882 16 C 3.592445 2.338147 3.600469 2.816381 3.173746 17 C 4.677460 1.340821 3.988084 4.147005 4.407685 18 C 5.578351 2.407404 3.564653 5.057502 5.358287 19 C 5.782624 3.573884 2.344135 4.860322 5.131146 20 C 5.116209 4.063087 1.351309 3.806431 4.071409 21 C 2.869608 4.857556 3.278440 2.401717 3.209902 22 C 1.743036 4.995824 4.694995 2.912522 3.871207 23 C 1.715247 5.972621 7.080008 4.522160 5.440968 24 C 2.544133 6.105026 6.669417 4.951028 5.917198 25 C 3.990941 7.101274 7.712372 6.406901 7.375325 26 C 4.709809 8.061287 9.057227 7.373157 8.331951 27 C 6.084836 9.116650 10.094319 8.707116 9.671474 28 C 6.770321 9.324770 9.968901 9.178870 10.147723 29 C 6.299632 8.518281 8.769761 8.430426 9.386596 30 C 4.982606 7.379580 7.560398 7.045542 8.000742 31 C 8.201849 10.572807 11.223031 10.607317 11.575898 32 H 7.356406 6.867349 5.441582 4.588753 3.643485 33 H 7.422332 7.291090 2.741837 4.934841 4.592065 34 H 3.027502 2.593439 4.473207 2.436164 2.791700 35 H 6.177098 2.685074 4.493459 6.018628 6.373151 36 H 3.736256 5.599158 3.081570 3.328980 4.061161 37 H 2.447566 6.565741 8.114242 5.294485 6.158445 38 H 4.437496 8.159157 9.405715 7.228048 8.158503 39 H 6.783936 9.927584 11.114536 9.500309 10.454307 40 H 7.123339 8.932483 8.899902 9.047123 9.983322 41 H 4.914788 6.885847 6.623627 6.595587 7.520144 42 H 5.282728 6.498346 2.261608 3.352193 3.519843 43 H 4.706719 6.984694 3.837676 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626932 6.153011 0.000000 10 N 15.695690 14.242928 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823760 15.426468 12 C 1.320973 2.200158 1.341864 7.203072 14.611029 13 C 3.610250 2.432011 1.452469 4.904817 12.355805 14 C 4.483242 2.877787 2.440267 3.780551 11.381951 15 C 4.944234 3.761570 3.296686 3.595028 10.954713 16 C 5.571978 4.258202 4.221726 4.006231 11.083953 17 C 6.199357 5.243050 5.179138 4.761583 11.246967 18 C 6.495386 5.925304 5.559343 4.991149 11.046886 19 C 5.731902 5.408996 4.778847 4.963928 11.294051 20 C 4.797378 4.301403 3.553926 4.493534 11.409618 21 C 5.792051 4.344410 3.768661 2.407138 9.950657 22 C 7.092972 5.399507 5.050171 1.301007 8.877004 23 C 9.195568 7.254747 7.183070 2.305865 7.771760 24 C 9.309506 7.570092 7.258344 1.376535 6.867228 25 C 10.638431 8.983630 8.586473 2.458066 5.391641 26 C 11.814012 10.040132 9.743605 3.736209 4.832338 27 C 13.049080 11.342757 10.980056 4.875277 3.509521 28 C 13.227795 11.695886 11.193094 5.073892 2.595351 29 C 12.196355 10.810366 10.208178 4.226505 3.511738 30 C 10.869146 9.437168 8.868935 2.842952 4.834746 31 C 14.587522 13.102577 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182871 33 H 2.148062 3.228303 2.130206 7.348929 14.530957 34 H 5.852307 4.215804 4.461133 4.132525 11.218806 35 H 7.544666 7.008478 6.638999 5.379367 10.710165 36 H 6.048343 4.892944 4.047939 2.562489 9.713028 37 H 10.054409 8.032048 8.076295 3.348298 7.734668 38 H 11.853190 9.949981 9.785368 4.090177 5.634100 39 H 13.958142 12.179165 11.879113 5.838687 3.489160 40 H 12.516017 11.288039 10.588499 4.859937 3.492936 41 H 10.093396 8.813119 8.148608 2.473001 5.652676 42 H 3.932063 3.306639 2.066921 4.959694 12.149500 43 H 4.155090 2.788912 2.084426 5.109010 12.443528 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061726 3.615559 1.517726 0.000000 15 C 4.686840 4.132745 2.686099 1.563382 0.000000 16 C 5.084464 5.053705 3.897169 2.591247 1.483585 17 C 5.847872 5.775373 4.999211 3.828872 2.455605 18 C 6.439349 5.931818 5.313706 4.368638 2.813880 19 C 5.895234 5.007887 4.508552 3.878460 2.422869 20 C 4.925094 3.926894 3.180542 2.682215 1.473386 21 C 5.491760 4.803318 2.599233 1.472408 1.580950 22 C 6.619233 6.183606 3.883943 2.623135 2.681557 23 C 8.507468 8.410336 6.087213 4.796356 4.887140 24 C 8.804580 8.387376 6.040895 4.837710 4.725725 25 C 10.205467 9.659033 7.320157 6.190958 5.956590 26 C 11.289884 10.874746 8.486778 7.335913 7.195360 27 C 12.582510 12.067847 9.693368 8.585898 8.363920 28 C 12.895329 12.180139 9.884491 8.852862 8.488335 29 C 11.965407 11.114249 8.908442 7.936704 7.474137 30 C 10.600761 9.810965 7.582515 6.567890 6.143266 31 C 14.292703 13.517293 11.244694 10.247857 9.844495 32 H 1.080122 3.133693 4.462259 4.879608 5.460916 33 H 3.147863 1.079564 2.879458 4.061530 4.428813 34 H 5.126834 5.450686 4.160449 2.760789 2.222187 35 H 7.508954 6.985530 6.339664 5.355441 3.795521 36 H 5.968709 4.908457 2.759578 2.182833 2.211309 37 H 9.279251 9.333674 7.032229 5.738468 5.863270 38 H 11.217920 10.984770 8.575619 7.390829 7.389221 39 H 13.433977 13.003521 10.601055 9.479394 9.313294 40 H 12.393766 11.396972 9.300604 8.416586 7.856917 41 H 9.925060 9.005145 6.882754 5.942486 5.413606 42 H 4.143624 2.666275 1.086811 2.174709 2.892608 43 H 3.900790 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640673 3.723986 4.034380 3.615489 2.644891 22 C 3.105664 4.125773 4.617405 4.556176 3.865313 23 C 4.750417 5.575504 6.279839 6.589995 6.129373 24 C 4.831555 5.532059 5.924155 6.115343 5.739773 25 C 6.072917 6.588080 6.783650 7.001598 6.786417 26 C 7.186126 7.701069 8.006904 8.321099 8.112613 27 C 8.377364 8.781004 8.950176 9.268033 9.160115 28 C 8.614284 8.901247 8.841563 9.081856 9.078196 29 C 7.718772 7.966618 7.758196 7.896297 7.921138 30 C 6.409069 6.761172 6.653648 6.767132 6.688998 31 C 9.972598 10.183884 10.038400 10.283385 10.352317 32 H 5.621793 6.317594 7.038449 6.644128 5.774735 33 H 5.519296 6.145077 6.051958 4.955749 3.927649 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480370 4.375911 4.345910 3.672901 2.713333 37 H 5.576513 6.345857 7.138298 7.554683 7.138183 38 H 7.280675 7.885942 8.374884 8.740790 8.453087 39 H 9.261344 9.674510 9.915141 10.283298 10.167954 40 H 8.182034 8.328614 7.933731 7.997201 8.113856 41 H 5.817750 6.132864 5.871378 5.859789 5.798999 42 H 4.297555 5.239021 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319296 7.334487 9.050979 9.470184 10.900877 33 H 5.016718 6.466792 8.799945 8.614406 9.790481 34 H 2.972919 3.099933 4.335901 4.720458 6.054369 35 H 4.843416 5.226942 6.636062 6.188693 6.854086 36 H 1.085254 2.125796 4.475725 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288762 4.841721 2.741826 2.737994 2.161346 39 H 8.219626 6.866915 5.077291 4.655015 3.405061 40 H 6.945131 6.153845 5.890044 4.632145 3.404443 41 H 4.471619 3.735335 4.030224 2.674308 2.145395 42 H 2.759440 4.155591 6.491566 6.216420 7.363220 43 H 3.069495 4.100690 6.082485 6.126107 7.404702 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246251 13.629266 12.750259 11.375222 33 H 11.061273 12.185217 12.180843 11.044581 9.796900 34 H 7.023960 8.288280 8.698330 7.945558 6.617004 35 H 8.030815 8.852004 8.650772 7.577638 6.605721 36 H 6.242937 7.309325 7.307133 6.232011 4.945364 37 H 2.926788 4.257243 5.286564 5.303299 4.303145 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608561 9.725878 9.766387 8.692752 7.427747 43 H 8.476831 9.696899 9.971573 9.082857 7.770756 31 32 33 34 35 31 C 0.000000 32 H 15.040166 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.087994 5.528096 6.065094 0.000000 35 H 9.758337 8.079724 7.050434 4.189701 0.000000 36 H 8.624445 6.893186 4.890311 3.982095 5.084003 37 H 6.627245 9.743399 9.777978 5.035205 7.434783 38 H 4.584661 11.783579 11.266713 6.958228 8.471125 39 H 2.673483 14.059859 13.158235 9.092041 9.804592 40 H 2.675253 13.221495 11.231828 8.530802 7.677452 41 H 4.599849 10.745027 8.923158 6.177811 5.855947 42 H 11.072875 5.192954 2.573867 4.775424 6.225503 43 H 11.332249 4.806733 3.537306 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584397 2.284654 0.000000 39 H 8.301341 4.713440 2.456809 0.000000 40 H 6.560945 6.321017 4.954261 4.298536 0.000000 41 H 4.160466 4.771172 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826212 10.684098 8.967531 43 H 3.207757 6.965528 8.488086 10.552117 9.535289 41 42 43 41 H 0.000000 42 H 6.627407 0.000000 43 H 7.165616 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237905 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9898965226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9558129940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2494 1746. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001143 -0.000000310 0.000000106 2 9 -0.000000184 -0.000001855 0.000000027 3 9 -0.000001156 0.000000686 -0.000000235 4 8 0.000000995 0.000000344 0.000000111 5 1 0.000001081 0.000000443 0.000000222 6 7 -0.000000020 0.000001213 -0.000000063 7 7 0.000000694 0.000000936 0.000000047 8 7 0.000000208 0.000001236 0.000000057 9 7 0.000000095 0.000000037 0.000000072 10 7 -0.000000706 -0.000000871 -0.000000130 11 6 0.000000729 0.000000815 -0.000000015 12 6 -0.000000292 0.000001389 -0.000000092 13 6 0.000000120 0.000001325 -0.000000052 14 6 0.000000170 0.000000460 -0.000000009 15 6 0.000000012 -0.000000000 0.000000021 16 6 -0.000000152 -0.000000715 -0.000000017 17 6 -0.000000661 -0.000001293 -0.000000030 18 6 -0.000001099 -0.000000828 -0.000000150 19 6 -0.000001587 -0.000000716 -0.000000099 20 6 -0.000000980 0.000000330 -0.000000097 21 6 0.000000083 0.000000471 -0.000000041 22 6 0.000000241 0.000000157 0.000000106 23 6 0.000001094 -0.000000469 0.000000135 24 6 0.000000539 -0.000000233 0.000000011 25 6 0.000000179 -0.000000407 0.000000027 26 6 0.000000630 -0.000000619 0.000000054 27 6 0.000000351 -0.000000945 0.000000003 28 6 -0.000000251 -0.000000663 -0.000000115 29 6 -0.000000598 -0.000000269 -0.000000228 30 6 -0.000000448 -0.000000307 -0.000000098 31 6 -0.000000722 -0.000000514 0.000000350 32 1 0.000000939 0.000000648 0.000000099 33 1 -0.000000715 0.000001672 -0.000000135 34 1 0.000000531 -0.000000898 0.000000051 35 1 -0.000001518 -0.000001540 -0.000000116 36 1 -0.000000382 0.000000761 -0.000000065 37 1 0.000001554 -0.000000704 0.000000200 38 1 0.000001161 -0.000000640 0.000000171 39 1 0.000000698 -0.000000875 0.000000151 40 1 -0.000001226 -0.000000284 -0.000000100 41 1 -0.000000785 -0.000000130 -0.000000070 42 1 -0.000000321 0.000001503 -0.000000076 43 1 0.000000553 0.000001657 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000096 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 20 74 DE= -2.23D-11 DEPred=-7.99D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00240 0.00482 0.00864 0.01032 Eigenvalues --- 0.01343 0.01545 0.01567 0.01642 0.01823 Eigenvalues --- 0.01858 0.01934 0.02018 0.02065 0.02096 Eigenvalues --- 0.02111 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02243 0.02273 0.02337 0.02378 Eigenvalues --- 0.02438 0.02519 0.02541 0.02609 0.02835 Eigenvalues --- 0.03033 0.03691 0.04514 0.05204 0.05443 Eigenvalues --- 0.05719 0.05849 0.06459 0.06523 0.07381 Eigenvalues --- 0.08034 0.08740 0.09239 0.10503 0.11982 Eigenvalues --- 0.12868 0.14588 0.15831 0.15875 0.15968 Eigenvalues --- 0.15997 0.16003 0.16009 0.16017 0.16121 Eigenvalues --- 0.16799 0.17339 0.18810 0.20387 0.21383 Eigenvalues --- 0.22017 0.22481 0.22676 0.22929 0.23720 Eigenvalues --- 0.23886 0.24250 0.24457 0.24619 0.24953 Eigenvalues --- 0.24983 0.25292 0.25974 0.26913 0.27788 Eigenvalues --- 0.29707 0.30090 0.31153 0.31631 0.33237 Eigenvalues --- 0.33289 0.33782 0.34346 0.34811 0.34955 Eigenvalues --- 0.35055 0.35248 0.35314 0.35354 0.35403 Eigenvalues --- 0.35427 0.35507 0.35659 0.35793 0.35978 Eigenvalues --- 0.36087 0.36548 0.37046 0.40316 0.42083 Eigenvalues --- 0.42534 0.44500 0.45699 0.45816 0.46509 Eigenvalues --- 0.46610 0.47449 0.48154 0.49134 0.50065 Eigenvalues --- 0.50382 0.51331 0.52116 0.53665 0.54157 Eigenvalues --- 0.54286 0.56747 0.57564 0.58811 0.60363 Eigenvalues --- 0.64538 0.67340 1.28444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.87788695D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29275173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 -0.00000 0.00000 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-0.00723 D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.261230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669533 5.269941 7.278478 2 9 0 -1.115106 8.032171 3.889962 3 9 0 3.891377 9.710680 3.949285 4 8 0 3.114496 5.648253 4.846614 5 1 0 3.310406 5.419889 3.916279 6 7 0 5.280811 7.424229 0.936324 7 7 0 4.419074 6.009501 2.463446 8 7 0 4.982859 7.078447 3.075658 9 7 0 2.048230 7.513500 8.466223 10 7 0 -0.476317 9.384203 15.405915 11 6 0 4.621305 6.267852 1.183435 12 6 0 5.485275 7.908088 2.148364 13 6 0 4.947652 7.189148 4.523474 14 6 0 3.542150 6.942835 5.040569 15 6 0 2.431906 8.037995 4.930402 16 6 0 1.069204 7.566245 4.581798 17 6 0 0.118693 8.445155 4.213976 18 6 0 0.358877 9.865657 4.401138 19 6 0 1.646193 10.254496 4.347264 20 6 0 2.668985 9.406417 4.438385 21 6 0 3.080867 7.565711 6.292461 22 6 0 2.302052 6.892519 7.351514 23 6 0 1.021354 5.485246 8.851876 24 6 0 1.322203 6.728956 9.333532 25 6 0 0.937310 7.281654 10.646634 26 6 0 0.398954 6.469731 11.652084 27 6 0 0.031687 7.005752 12.875768 28 6 0 0.204946 8.373569 13.114552 29 6 0 0.748854 9.193452 12.120358 30 6 0 1.110828 8.647274 10.898955 31 6 0 -0.171875 8.933106 14.382055 32 1 0 4.280421 5.596790 0.408750 33 1 0 5.976177 8.836698 2.397682 34 1 0 0.844812 6.509500 4.642378 35 1 0 -0.460571 10.489121 4.752878 36 1 0 3.714582 8.343886 6.705529 37 1 0 0.453286 4.697143 9.323770 38 1 0 0.273814 5.404878 11.488600 39 1 0 -0.383137 6.370475 13.650067 40 1 0 0.883778 10.252670 12.308090 41 1 0 1.533113 9.275182 10.123580 42 1 0 5.318193 8.173796 4.796100 43 1 0 5.597745 6.424185 4.956798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183258 0.000000 3 F 5.978317 5.280699 0.000000 4 O 2.853945 4.948513 4.232264 0.000000 5 H 3.744240 5.139053 4.330070 0.977780 0.000000 6 N 7.609547 7.071161 4.029433 4.810133 4.096341 7 N 5.593877 6.062449 4.023048 2.740787 1.920290 8 N 5.649117 6.225581 2.980472 2.944915 2.500911 9 N 2.566653 5.587296 5.350469 4.209233 5.165102 10 N 9.358795 11.612631 12.265304 11.762232 12.730545 11 C 6.845315 6.583656 4.476136 4.009147 3.147370 12 C 6.916486 6.827415 3.005523 4.243584 3.747895 13 C 4.692491 6.153784 2.793481 2.416452 2.485867 14 C 3.363556 4.919409 2.995634 1.377117 1.907118 15 C 3.709015 3.696464 2.427040 2.486728 2.941884 16 C 3.592421 2.338148 3.600462 2.816388 3.173759 17 C 4.677420 1.340821 3.988077 4.147014 4.407708 18 C 5.578307 2.407405 3.564651 5.057507 5.358307 19 C 5.782590 3.573881 2.344135 4.860323 5.131157 20 C 5.116197 4.063086 1.351308 3.806433 4.071415 21 C 2.869609 4.857548 3.278459 2.401718 3.209903 22 C 1.743036 4.995810 4.695012 2.912522 3.871208 23 C 1.715247 5.972593 7.080022 4.522161 5.440969 24 C 2.544133 6.105022 6.669441 4.951027 5.917198 25 C 3.990941 7.101288 7.712403 6.406900 7.375325 26 C 4.709809 8.061274 9.057256 7.373156 8.331951 27 C 6.084837 9.116654 10.094352 8.707114 9.671474 28 C 6.770323 9.324813 9.968939 9.178868 10.147725 29 C 6.299634 8.518353 8.769801 8.430424 9.386598 30 C 4.982608 7.379642 7.560436 7.045541 8.000745 31 C 8.201851 10.572861 11.223071 10.607315 11.575899 32 H 7.356408 6.867433 5.441584 4.588754 3.643485 33 H 7.422338 7.291122 2.741845 4.934842 4.592064 34 H 3.027490 2.593441 4.473197 2.436169 2.791706 35 H 6.177041 2.685078 4.493459 6.018628 6.373168 36 H 3.736260 5.599149 3.081600 3.328980 4.061161 37 H 2.447565 6.565709 8.114253 5.294485 6.158446 38 H 4.437495 8.159109 9.405740 7.228048 8.158502 39 H 6.783936 9.927571 11.114567 9.500307 10.454306 40 H 7.123342 8.932582 8.899945 9.047121 9.983325 41 H 4.914791 6.885937 6.623668 6.595586 7.520148 42 H 5.282736 6.498344 2.261617 3.352194 3.519843 43 H 4.706733 6.984707 3.837685 2.603986 2.706143 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194933 6.626934 6.153009 0.000000 10 N 15.695703 14.242927 13.680437 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823769 15.426482 12 C 1.320973 2.200158 1.341864 7.203077 14.611028 13 C 3.610250 2.432011 1.452469 4.904806 12.355777 14 C 4.483248 2.877790 2.440269 3.780550 11.381948 15 C 4.944252 3.761582 3.296691 3.595042 10.954743 16 C 5.572009 4.258227 4.221741 4.006249 11.084002 17 C 6.199416 5.243095 5.179167 4.761586 11.247014 18 C 6.495455 5.925351 5.559375 4.991139 11.046921 19 C 5.731960 5.409031 4.778871 4.963922 11.294079 20 C 4.797410 4.301423 3.553939 4.493546 11.409650 21 C 5.792061 4.344415 3.768663 2.407137 9.950654 22 C 7.092981 5.399510 5.050172 1.301007 8.877004 23 C 9.195574 7.254749 7.183071 2.305865 7.771764 24 C 9.309516 7.570093 7.258343 1.376535 6.867229 25 C 10.638442 8.983631 8.586469 2.458066 5.391642 26 C 11.814022 10.040132 9.743604 3.736212 4.832338 27 C 13.049090 11.342757 10.980053 4.875279 3.509521 28 C 13.227807 11.695886 11.193086 5.073891 2.595351 29 C 12.196369 10.810366 10.208166 4.226502 3.511739 30 C 10.869159 9.437169 8.868925 2.842948 4.834747 31 C 14.587535 13.102577 12.563665 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577839 16.182892 33 H 2.148063 3.228302 2.130206 7.348933 14.530952 34 H 5.852320 4.215814 4.461137 4.132557 11.218869 35 H 7.544741 7.008525 6.639028 5.379343 10.710195 36 H 6.048353 4.892947 4.047941 2.562482 9.713012 37 H 10.054414 8.032049 8.076296 3.348298 7.734674 38 H 11.853199 9.949982 9.785373 4.090183 5.634100 39 H 13.958151 12.179164 11.879111 5.838689 3.489160 40 H 12.516032 11.288039 10.588483 4.859933 3.492937 41 H 10.093411 8.813120 8.148595 2.472994 5.652677 42 H 3.932063 3.306639 2.066921 4.959683 12.149469 43 H 4.155087 2.788912 2.084426 5.108985 12.443472 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061732 3.615563 1.517726 0.000000 15 C 4.686858 4.132756 2.686095 1.563378 0.000000 16 C 5.084498 5.053725 3.897173 2.591249 1.483586 17 C 5.847935 5.775414 4.999219 3.828874 2.455606 18 C 6.439418 5.931865 5.313711 4.368637 2.813880 19 C 5.895289 5.007928 4.508552 3.878456 2.422865 20 C 4.925124 3.926917 3.180542 2.682215 1.473387 21 C 5.491769 4.803325 2.599230 1.472409 1.580951 22 C 6.619240 6.183612 3.883940 2.623135 2.681558 23 C 8.507474 8.410340 6.087212 4.796356 4.887140 24 C 8.804589 8.387381 6.040887 4.837710 4.725735 25 C 10.205477 9.659037 7.320143 6.190957 5.956607 26 C 11.289891 10.874752 8.486772 7.335915 7.195370 27 C 12.582518 12.067851 9.693357 8.585899 8.363935 28 C 12.895341 12.180140 9.884469 8.852859 8.488360 29 C 11.965421 11.114248 8.908411 7.936699 7.474170 30 C 10.600775 9.810964 7.582487 6.567886 6.143296 31 C 14.292716 13.517293 11.244668 10.247854 9.844523 32 H 1.080122 3.133693 4.462259 4.879614 5.460936 33 H 3.147863 1.079565 2.879457 4.061533 4.428821 34 H 5.126849 5.450693 4.160451 2.760791 2.222189 35 H 7.509028 6.985579 6.339663 5.355435 3.795518 36 H 5.968717 4.908465 2.759573 2.182834 2.211312 37 H 9.279255 9.333678 7.032230 5.738469 5.863268 38 H 11.217924 10.984780 8.575625 7.390834 7.389223 39 H 13.433983 13.003526 10.601049 9.479395 9.313305 40 H 12.393782 11.396968 9.300564 8.416579 7.856956 41 H 9.925077 9.005143 6.882717 5.942480 5.413645 42 H 4.143625 2.666275 1.086811 2.174709 2.892599 43 H 3.900788 3.178351 1.093416 2.121671 3.553535 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452772 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640673 3.723976 4.034363 3.615473 2.644890 22 C 3.105664 4.125758 4.617380 4.556156 3.865313 23 C 4.750411 5.575479 6.279804 6.589969 6.129369 24 C 4.831567 5.532054 5.924137 6.115331 5.739781 25 C 6.072941 6.588091 6.783647 7.001597 6.786433 26 C 7.186134 7.701058 8.006881 8.321085 8.112621 27 C 8.377382 8.781007 8.950166 9.268029 9.160129 28 C 8.614325 8.901281 8.841583 9.081873 9.078223 29 C 7.718828 7.966676 7.758241 7.896330 7.921172 30 C 6.409121 6.761222 6.653684 6.767159 6.689030 31 C 9.972644 10.183926 10.038429 10.283408 10.352347 32 H 5.621832 6.317667 7.038529 6.644191 5.774768 33 H 5.519311 6.145108 6.051996 4.955783 3.927667 34 H 1.082004 2.111288 3.399724 3.841133 3.429483 35 H 3.303434 2.191748 1.088082 2.158246 3.326451 36 H 3.480370 4.375900 4.345889 3.672884 2.713335 37 H 5.576504 6.345828 7.138260 7.554655 7.138177 38 H 7.280663 7.885904 8.374837 8.740760 8.453087 39 H 9.261354 9.674500 9.915119 10.283285 10.167964 40 H 8.182105 8.328694 7.933800 7.997252 8.113899 41 H 5.817819 6.132939 5.871442 5.859835 5.799040 42 H 4.297551 5.239018 5.254826 4.244332 2.943742 43 H 4.685361 5.886945 6.292712 5.536928 4.211899 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721805 3.032781 2.509038 1.399992 27 C 7.276743 5.973673 4.413965 3.780143 2.421841 28 C 7.447448 6.309038 5.213380 4.271899 2.796292 29 C 6.484768 5.518024 4.950557 3.764155 2.421229 30 C 5.125488 4.133101 3.767885 2.484989 1.399533 31 C 8.825624 7.727407 6.625286 5.707725 4.232134 32 H 6.319306 7.334496 9.050985 9.470195 10.900891 33 H 5.016725 6.466797 8.799949 8.614410 9.790482 34 H 2.972927 3.099947 4.335912 4.720487 6.054409 35 H 4.843390 5.226905 6.636011 6.188660 6.854069 36 H 1.085254 2.125794 4.475724 3.903572 4.936992 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288768 4.841725 2.741822 2.737995 2.161347 39 H 8.219629 6.866917 5.077290 4.655016 3.405061 40 H 6.945124 6.153842 5.890049 4.632145 3.404444 41 H 4.471611 3.735331 4.030228 2.674308 2.145395 42 H 2.759436 4.155588 6.491567 6.216413 7.363206 43 H 3.069487 4.100682 6.082483 6.126088 7.404671 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722770 32 H 11.926457 13.246262 13.629284 12.750283 11.375244 33 H 11.061280 12.185221 12.180841 11.044574 9.796895 34 H 7.023984 8.288315 8.698386 7.945627 6.617069 35 H 8.030773 8.851978 8.650784 7.577680 6.605752 36 H 6.242937 7.309321 7.307119 6.231988 4.945341 37 H 2.926784 4.257242 5.286568 5.303306 4.303151 38 H 1.084572 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608558 9.725868 9.766363 8.692716 7.427714 43 H 8.476814 9.696872 9.971526 9.082796 7.770700 31 32 33 34 35 31 C 0.000000 32 H 15.040186 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088054 5.528115 6.065098 0.000000 35 H 9.758360 8.079811 7.050474 4.189704 0.000000 36 H 8.624429 6.893195 4.890319 3.982103 5.083972 37 H 6.627251 9.743404 9.777982 5.035212 7.434729 38 H 4.584660 11.783582 11.266725 6.958231 8.471056 39 H 2.673483 14.059867 13.158241 9.092066 9.804551 40 H 2.675254 13.221524 11.231816 8.530884 7.677526 41 H 4.599849 10.745054 8.923148 6.177890 5.856011 42 H 11.072847 5.192954 2.573866 4.775421 6.225489 43 H 11.332196 4.806731 3.537301 4.764086 7.298526 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584407 2.284642 0.000000 39 H 8.301341 4.713438 2.456808 0.000000 40 H 6.560915 6.321026 4.954261 4.298536 0.000000 41 H 4.160431 4.771180 4.292827 4.954337 2.479759 42 H 2.499284 7.500282 8.826223 10.684094 8.967483 43 H 3.207743 6.965529 8.488090 10.552098 9.535213 41 42 43 41 H 0.000000 42 H 6.627362 0.000000 43 H 7.165546 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237885 0.0641716 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9884997326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9544162449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000014 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1238 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2500 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001227 -0.000000082 0.000000164 2 9 -0.000000358 -0.000001933 0.000000004 3 9 -0.000001263 0.000000689 -0.000000048 4 8 0.000000826 0.000000452 0.000000267 5 1 0.000001149 0.000000317 -0.000000081 6 7 -0.000000110 0.000001178 0.000000021 7 7 0.000000823 0.000000902 0.000000117 8 7 0.000000169 0.000001087 -0.000000109 9 7 0.000000032 0.000000004 -0.000000042 10 7 -0.000000796 -0.000000798 -0.000000095 11 6 0.000000541 0.000000962 0.000000021 12 6 -0.000000173 0.000001453 0.000000021 13 6 0.000000178 0.000001261 -0.000000025 14 6 0.000000577 0.000000574 -0.000000030 15 6 -0.000000667 0.000000146 0.000000051 16 6 0.000000119 -0.000000748 0.000000030 17 6 -0.000000403 -0.000001089 -0.000000004 18 6 -0.000001371 -0.000001418 -0.000000137 19 6 -0.000001131 -0.000000321 -0.000000211 20 6 -0.000000847 0.000000081 -0.000000245 21 6 -0.000000116 0.000000395 0.000000037 22 6 0.000000514 0.000000006 -0.000000040 23 6 0.000001162 -0.000000446 0.000000237 24 6 0.000000416 -0.000000301 0.000000083 25 6 0.000000265 -0.000000368 0.000000068 26 6 0.000000659 -0.000000541 0.000000116 27 6 0.000000461 -0.000000628 0.000000086 28 6 -0.000000299 -0.000000625 -0.000000037 29 6 -0.000000809 -0.000000471 -0.000000052 30 6 -0.000000483 -0.000000315 -0.000000039 31 6 -0.000000554 -0.000000762 -0.000000088 32 1 0.000000894 0.000000677 0.000000060 33 1 -0.000000714 0.000001683 -0.000000187 34 1 0.000000495 -0.000000808 0.000000149 35 1 -0.000001580 -0.000001396 -0.000000140 36 1 -0.000000398 0.000000815 -0.000000101 37 1 0.000001513 -0.000000758 0.000000224 38 1 0.000001236 -0.000000724 0.000000176 39 1 0.000000770 -0.000000881 0.000000140 40 1 -0.000001332 -0.000000282 -0.000000164 41 1 -0.000000851 -0.000000094 -0.000000123 42 1 -0.000000339 0.000001481 -0.000000108 43 1 0.000000568 0.000001628 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000068 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 20 75 DE= 8.23D-11 DEPred=-5.26D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00242 0.00355 0.00888 0.01004 Eigenvalues --- 0.01364 0.01564 0.01581 0.01630 0.01822 Eigenvalues --- 0.01859 0.01936 0.02023 0.02063 0.02097 Eigenvalues --- 0.02111 0.02151 0.02163 0.02196 0.02209 Eigenvalues --- 0.02212 0.02240 0.02257 0.02336 0.02378 Eigenvalues --- 0.02459 0.02519 0.02544 0.02615 0.02878 Eigenvalues --- 0.03005 0.03664 0.04566 0.05245 0.05400 Eigenvalues --- 0.05726 0.05869 0.06458 0.06543 0.07331 Eigenvalues --- 0.08058 0.08755 0.09245 0.10621 0.12099 Eigenvalues --- 0.12866 0.14609 0.15823 0.15863 0.15968 Eigenvalues --- 0.15997 0.16003 0.16009 0.16016 0.16120 Eigenvalues --- 0.16795 0.17307 0.18853 0.20366 0.21337 Eigenvalues --- 0.22014 0.22477 0.22736 0.22925 0.23718 Eigenvalues --- 0.23884 0.24231 0.24453 0.24610 0.24940 Eigenvalues --- 0.24990 0.25346 0.25978 0.26955 0.27773 Eigenvalues --- 0.29749 0.30084 0.31159 0.31623 0.33165 Eigenvalues --- 0.33276 0.33774 0.34353 0.34783 0.34955 Eigenvalues --- 0.35061 0.35250 0.35308 0.35347 0.35402 Eigenvalues --- 0.35427 0.35507 0.35657 0.35795 0.35986 Eigenvalues --- 0.36088 0.36532 0.37034 0.40248 0.42054 Eigenvalues --- 0.42530 0.44344 0.45490 0.45804 0.46508 Eigenvalues --- 0.46694 0.47429 0.48156 0.49059 0.50078 Eigenvalues --- 0.50416 0.51280 0.52095 0.53553 0.54132 Eigenvalues --- 0.54282 0.56757 0.57581 0.58878 0.60358 Eigenvalues --- 0.64492 0.67291 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.01953913D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56498 0.43502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 -0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 -0.00000 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0.00000 0.00912 D92 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 -0.00000 -0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 -0.00000 -0.00000 3.12383 D100 -0.01137 -0.00000 -0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 -0.00000 -0.00000 3.13364 D104 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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=-2.632577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669540 5.269937 7.278483 2 9 0 -1.115095 8.032182 3.889952 3 9 0 3.891397 9.710679 3.949310 4 8 0 3.114490 5.648252 4.846613 5 1 0 3.310399 5.419889 3.916278 6 7 0 5.280789 7.424236 0.936321 7 7 0 4.419063 6.009501 2.463442 8 7 0 4.982854 7.078442 3.075655 9 7 0 2.048235 7.513497 8.466226 10 7 0 -0.476336 9.384206 15.405908 11 6 0 4.621284 6.267859 1.183431 12 6 0 5.485264 7.908089 2.148363 13 6 0 4.947654 7.189137 4.523473 14 6 0 3.542152 6.942831 5.040572 15 6 0 2.431912 8.037997 4.930410 16 6 0 1.069210 7.566252 4.581803 17 6 0 0.118704 8.445164 4.213970 18 6 0 0.358893 9.865665 4.401127 19 6 0 1.646210 10.254501 4.347260 20 6 0 2.668998 9.406419 4.438394 21 6 0 3.080874 7.565706 6.292465 22 6 0 2.302059 6.892515 7.351518 23 6 0 1.021361 5.485243 8.851881 24 6 0 1.322208 6.728954 9.333536 25 6 0 0.937311 7.281653 10.646636 26 6 0 0.398976 6.469725 11.652094 27 6 0 0.031705 7.005747 12.875776 28 6 0 0.204938 8.373569 13.114549 29 6 0 0.748825 9.193456 12.120348 30 6 0 1.110806 8.647277 10.898948 31 6 0 -0.171889 8.933107 14.382051 32 1 0 4.280393 5.596803 0.408744 33 1 0 5.976169 8.836696 2.397683 34 1 0 0.844812 6.509508 4.642388 35 1 0 -0.460556 10.489134 4.752857 36 1 0 3.714592 8.343878 6.705533 37 1 0 0.453292 4.697140 9.323775 38 1 0 0.273858 5.404869 11.488617 39 1 0 -0.383104 6.370468 13.650082 40 1 0 0.883729 10.252678 12.308073 41 1 0 1.533075 9.275188 10.123566 42 1 0 5.318204 8.173781 4.796102 43 1 0 5.597743 6.424167 4.956790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183275 0.000000 3 F 5.978314 5.280704 0.000000 4 O 2.853944 4.948506 4.232263 0.000000 5 H 3.744240 5.139043 4.330073 0.977780 0.000000 6 N 7.609543 7.071129 4.029433 4.810130 4.096338 7 N 5.593877 6.062431 4.023053 2.740787 1.920289 8 N 5.649115 6.225567 2.980474 2.944914 2.500910 9 N 2.566653 5.587305 5.350457 4.209233 5.165102 10 N 9.358795 11.612633 12.265289 11.762232 12.730545 11 C 6.845313 6.583626 4.476140 4.009145 3.147368 12 C 6.916482 6.827391 3.005521 4.243581 3.747892 13 C 4.692488 6.153779 2.793478 2.416451 2.485865 14 C 3.363555 4.919407 2.995631 1.377117 1.907118 15 C 3.709018 3.696463 2.427039 2.486728 2.941886 16 C 3.592429 2.338148 3.600465 2.816384 3.173756 17 C 4.677435 1.340821 3.988080 4.147009 4.407700 18 C 5.578324 2.407405 3.564652 5.057504 5.358301 19 C 5.782603 3.573883 2.344135 4.860322 5.131154 20 C 5.116201 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857553 3.278449 2.401717 3.209903 22 C 1.743036 4.995820 4.695004 2.912522 3.871208 23 C 1.715247 5.972611 7.080015 4.522160 5.440969 24 C 2.544133 6.105035 6.669430 4.951027 5.917198 25 C 3.990941 7.101299 7.712390 6.406900 7.375326 26 C 4.709809 8.061299 9.057244 7.373155 8.331950 27 C 6.084836 9.116675 10.094339 8.707113 9.671473 28 C 6.770322 9.324818 9.968924 9.178868 10.147725 29 C 6.299633 8.518344 8.769785 8.430425 9.386599 30 C 4.982607 7.379634 7.560421 7.045542 8.000745 31 C 8.201851 10.572864 11.223056 10.607315 11.575899 32 H 7.356406 6.867399 5.441590 4.588753 3.643484 33 H 7.422334 7.291100 2.741837 4.934840 4.592062 34 H 3.027493 2.593440 4.473201 2.436167 2.791706 35 H 6.177064 2.685076 4.493459 6.018628 6.373163 36 H 3.736259 5.599154 3.081585 3.328980 4.061161 37 H 2.447565 6.565728 8.114248 5.294485 6.158446 38 H 4.437495 8.159147 9.405729 7.228046 8.158500 39 H 6.783936 9.927600 11.114555 9.500306 10.454305 40 H 7.123341 8.932562 8.899929 9.047122 9.983326 41 H 4.914790 6.885914 6.623652 6.595587 7.520149 42 H 5.282734 6.498345 2.261613 3.352193 3.519842 43 H 4.706728 6.984701 3.837681 2.603983 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626934 6.153009 0.000000 10 N 15.695697 14.242928 13.680440 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426478 12 C 1.320973 2.200158 1.341864 7.203074 14.611027 13 C 3.610250 2.432011 1.452469 4.904809 12.355784 14 C 4.483244 2.877790 2.440268 3.780550 11.381949 15 C 4.944244 3.761582 3.296690 3.595039 10.954736 16 C 5.571993 4.258221 4.221736 4.006248 11.083994 17 C 6.199387 5.243080 5.179155 4.761593 11.247015 18 C 6.495423 5.925336 5.559362 4.991153 11.046929 19 C 5.731934 5.409022 4.778863 4.963931 11.294083 20 C 4.797396 4.301420 3.553936 4.493544 11.409645 21 C 5.792056 4.344415 3.768662 2.407137 9.950655 22 C 7.092976 5.399510 5.050172 1.301007 8.877004 23 C 9.195570 7.254749 7.183070 2.305865 7.771762 24 C 9.309511 7.570093 7.258343 1.376535 6.867229 25 C 10.638437 8.983631 8.586469 2.458066 5.391642 26 C 11.814016 10.040131 9.743602 3.736210 4.832338 27 C 13.049084 11.342757 10.980052 4.875278 3.509521 28 C 13.227802 11.695886 11.193088 5.073891 2.595351 29 C 12.196364 10.810368 10.208171 4.226504 3.511739 30 C 10.869154 9.437171 8.868929 2.842950 4.834747 31 C 14.587530 13.102578 12.563667 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182887 33 H 2.148062 3.228302 2.130206 7.348929 14.530951 34 H 5.852311 4.215813 4.461135 4.132549 11.218854 35 H 7.544706 7.008510 6.639017 5.379364 10.710211 36 H 6.048348 4.892947 4.047941 2.562484 9.713017 37 H 10.054411 8.032049 8.076295 3.348298 7.734671 38 H 11.853191 9.949979 9.785367 4.090180 5.634100 39 H 13.958145 12.179163 11.879109 5.838688 3.489160 40 H 12.516028 11.288042 10.588490 4.859935 3.492937 41 H 10.093406 8.813123 8.148602 2.472998 5.652677 42 H 3.932063 3.306639 2.066921 4.959686 12.149478 43 H 4.155089 2.788910 2.084426 5.108991 12.443486 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615560 1.517726 0.000000 15 C 4.686853 4.132750 2.686098 1.563380 0.000000 16 C 5.084485 5.053713 3.897172 2.591248 1.483586 17 C 5.847910 5.775392 4.999215 3.828873 2.455606 18 C 6.439391 5.931841 5.313709 4.368637 2.813880 19 C 5.895269 5.007908 4.508552 3.878458 2.422867 20 C 4.925115 3.926906 3.180542 2.682216 1.473387 21 C 5.491766 4.803321 2.599231 1.472408 1.580950 22 C 6.619237 6.183608 3.883941 2.623135 2.681558 23 C 8.507471 8.410337 6.087212 4.796356 4.887141 24 C 8.804585 8.387377 6.040888 4.837710 4.725733 25 C 10.205473 9.659034 7.320146 6.190957 5.956604 26 C 11.289887 10.874747 8.486770 7.335913 7.195370 27 C 12.582514 12.067847 9.693357 8.585897 8.363933 28 C 12.895337 12.180138 9.884474 8.852860 8.488354 29 C 11.965418 11.114248 8.908422 7.936701 7.474161 30 C 10.600772 9.810964 7.582497 6.567888 6.143288 31 C 14.292712 13.517291 11.244675 10.247855 9.844517 32 H 1.080122 3.133693 4.462259 4.879612 5.460931 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126843 5.450686 4.160450 2.760790 2.222188 35 H 7.508999 6.985554 6.339664 5.355438 3.795520 36 H 5.968715 4.908461 2.759575 2.182834 2.211311 37 H 9.279253 9.333674 7.032229 5.738469 5.863269 38 H 11.217920 10.984771 8.575617 7.390830 7.389225 39 H 13.433980 13.003521 10.601046 9.479393 9.313305 40 H 12.393779 11.396970 9.300579 8.416583 7.856945 41 H 9.925073 9.005144 6.882732 5.942484 5.413633 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900788 3.178354 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723981 4.034372 3.615481 2.644890 22 C 3.105666 4.125768 4.617394 4.556166 3.865313 23 C 4.750417 5.575494 6.279823 6.589983 6.129372 24 C 4.831568 5.532065 5.924154 6.115342 5.739780 25 C 6.072940 6.588100 6.783662 7.001607 6.786430 26 C 7.186140 7.701077 8.006906 8.321101 8.112622 27 C 8.377385 8.781023 8.950188 9.268043 9.160129 28 C 8.614319 8.901285 8.841594 9.081879 9.078218 29 C 7.718815 7.966668 7.758241 7.896329 7.921164 30 C 6.409108 6.761215 6.653685 6.767158 6.689022 31 C 9.972637 10.183928 10.038438 10.283413 10.352342 32 H 5.621819 6.317639 7.038499 6.644169 5.774759 33 H 5.519299 6.145087 6.051972 4.955762 3.927654 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375906 4.345900 3.672892 2.713333 37 H 5.576510 6.345844 7.138280 7.554669 7.138180 38 H 7.280676 7.885933 8.374870 8.740781 8.453091 39 H 9.261361 9.674522 9.915147 10.283303 10.167965 40 H 8.182086 8.328677 7.933790 7.997244 8.113888 41 H 5.817798 6.132920 5.871429 5.859826 5.799028 42 H 4.297553 5.239019 5.254831 4.244337 2.943746 43 H 4.685359 5.886941 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721804 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271898 2.796292 29 C 6.484771 5.518025 4.950556 3.764155 2.421228 30 C 5.125490 4.133102 3.767884 2.484989 1.399533 31 C 8.825625 7.727408 6.625285 5.707725 4.232133 32 H 6.319303 7.334493 9.050983 9.470191 10.900887 33 H 5.016720 6.466793 8.799946 8.614406 9.790479 34 H 2.972924 3.099943 4.335910 4.720480 6.054400 35 H 4.843403 5.226925 6.636038 6.188685 6.854094 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841723 2.741824 2.737994 2.161347 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945128 6.153843 5.890046 4.632145 3.404444 41 H 4.471616 3.735334 4.030226 2.674308 2.145395 42 H 2.759438 4.155589 6.491567 6.216415 7.363210 43 H 3.069490 4.100684 6.082482 6.126092 7.404678 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926454 13.246259 13.629279 12.750277 11.375238 33 H 11.061273 12.185216 12.180839 11.044575 9.796895 34 H 7.023983 8.288310 8.698373 7.945608 6.617050 35 H 8.030810 8.852012 8.650803 7.577685 6.605759 36 H 6.242934 7.309320 7.307123 6.231997 4.945350 37 H 2.926786 4.257243 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608556 9.725868 9.766369 8.692729 7.427727 43 H 8.476813 9.696874 9.971537 9.082815 7.770718 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088040 5.528109 6.065091 0.000000 35 H 9.758377 8.079778 7.050449 4.189703 0.000000 36 H 8.624434 6.893192 4.890314 3.982100 5.083988 37 H 6.627249 9.743402 9.777979 5.035212 7.434757 38 H 4.584661 11.783579 11.266716 6.958238 8.471102 39 H 2.673483 14.059864 13.158234 9.092066 9.804592 40 H 2.675254 13.221517 11.231820 8.530859 7.677519 41 H 4.599849 10.745047 8.923152 6.177864 5.856001 42 H 11.072855 5.192954 2.573867 4.775423 6.225496 43 H 11.332210 4.806731 3.537306 4.764083 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584400 2.284648 0.000000 39 H 8.301339 4.713439 2.456809 0.000000 40 H 6.560927 6.321022 4.954261 4.298536 0.000000 41 H 4.160446 4.771176 4.292827 4.954337 2.479759 42 H 2.499286 7.500282 8.826214 10.684091 8.967501 43 H 3.207748 6.965527 8.488079 10.552096 9.535239 41 42 43 41 H 0.000000 42 H 6.627380 0.000000 43 H 7.165572 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887059307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546224367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000006 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1870 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001185 -0.000000242 0.000000146 2 9 -0.000000269 -0.000001888 0.000000039 3 9 -0.000000999 0.000000741 -0.000000243 4 8 0.000000981 0.000000395 0.000000134 5 1 0.000001065 0.000000386 0.000000098 6 7 0.000000023 0.000001157 0.000000003 7 7 0.000000653 0.000000819 0.000000042 8 7 0.000000174 0.000001259 0.000000038 9 7 0.000000090 0.000000031 -0.000000008 10 7 -0.000000786 -0.000000793 -0.000000011 11 6 0.000000629 0.000000942 -0.000000011 12 6 -0.000000217 0.000001426 -0.000000175 13 6 0.000000097 0.000001260 0.000000063 14 6 0.000000303 0.000000625 -0.000000001 15 6 -0.000000277 -0.000000167 0.000000039 16 6 -0.000000040 -0.000000692 -0.000000021 17 6 -0.000000421 -0.000001158 -0.000000031 18 6 -0.000001178 -0.000001065 -0.000000048 19 6 -0.000001688 -0.000000400 -0.000000179 20 6 -0.000001019 0.000000057 -0.000000078 21 6 -0.000000003 0.000000428 -0.000000100 22 6 0.000000376 0.000000132 0.000000095 23 6 0.000001115 -0.000000518 0.000000148 24 6 0.000000502 -0.000000232 0.000000026 25 6 0.000000215 -0.000000387 0.000000054 26 6 0.000000592 -0.000000610 0.000000165 27 6 0.000000382 -0.000000525 0.000000097 28 6 -0.000000321 -0.000000536 0.000000089 29 6 -0.000000770 -0.000000507 0.000000098 30 6 -0.000000448 -0.000000219 0.000000008 31 6 -0.000000466 -0.000000872 -0.000000408 32 1 0.000000937 0.000000671 0.000000120 33 1 -0.000000726 0.000001675 -0.000000136 34 1 0.000000526 -0.000000810 0.000000082 35 1 -0.000001458 -0.000001542 -0.000000142 36 1 -0.000000398 0.000000800 -0.000000071 37 1 0.000001521 -0.000000735 0.000000218 38 1 0.000001149 -0.000000675 0.000000144 39 1 0.000000713 -0.000000861 0.000000062 40 1 -0.000001230 -0.000000370 -0.000000161 41 1 -0.000000772 -0.000000132 -0.000000095 42 1 -0.000000333 0.000001496 -0.000000099 43 1 0.000000591 0.000001638 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000077 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 20 76 DE= -6.82D-11 DEPred=-2.63D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00234 0.00504 0.00874 0.01048 Eigenvalues --- 0.01338 0.01553 0.01564 0.01655 0.01822 Eigenvalues --- 0.01858 0.01934 0.02022 0.02061 0.02096 Eigenvalues --- 0.02111 0.02151 0.02164 0.02196 0.02209 Eigenvalues --- 0.02213 0.02241 0.02270 0.02337 0.02378 Eigenvalues --- 0.02447 0.02521 0.02541 0.02611 0.02852 Eigenvalues --- 0.03033 0.03674 0.04559 0.05246 0.05439 Eigenvalues --- 0.05718 0.05832 0.06449 0.06518 0.07356 Eigenvalues --- 0.08029 0.08743 0.09233 0.10587 0.11972 Eigenvalues --- 0.12854 0.14521 0.15820 0.15862 0.15967 Eigenvalues --- 0.15998 0.16003 0.16009 0.16017 0.16121 Eigenvalues --- 0.16794 0.17304 0.18856 0.20369 0.21346 Eigenvalues --- 0.22014 0.22465 0.22706 0.22931 0.23718 Eigenvalues --- 0.23890 0.24297 0.24426 0.24617 0.24946 Eigenvalues --- 0.24986 0.25302 0.25972 0.26861 0.27713 Eigenvalues --- 0.29701 0.30054 0.31160 0.31598 0.33159 Eigenvalues --- 0.33276 0.33746 0.34350 0.34797 0.34951 Eigenvalues --- 0.35066 0.35251 0.35309 0.35344 0.35402 Eigenvalues --- 0.35427 0.35507 0.35660 0.35795 0.35986 Eigenvalues --- 0.36078 0.36539 0.37037 0.40342 0.42055 Eigenvalues --- 0.42531 0.44373 0.45591 0.45815 0.46489 Eigenvalues --- 0.46722 0.47448 0.48142 0.49125 0.50078 Eigenvalues --- 0.50409 0.51304 0.52083 0.53636 0.54122 Eigenvalues --- 0.54281 0.56747 0.57582 0.58834 0.60358 Eigenvalues --- 0.64517 0.67302 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.20258399D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47094 0.52906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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0.00000 0.00000 0.00000 -0.00184 D109 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000011 0.000004 NO Predicted change in Energy=-1.780242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669552 5.269932 7.278486 2 9 0 -1.115099 8.032175 3.889969 3 9 0 3.891389 9.710679 3.949303 4 8 0 3.114495 5.648251 4.846612 5 1 0 3.310401 5.419889 3.916276 6 7 0 5.280791 7.424239 0.936318 7 7 0 4.419060 6.009506 2.463438 8 7 0 4.982853 7.078446 3.075652 9 7 0 2.048238 7.513495 8.466226 10 7 0 -0.476344 9.384213 15.405901 11 6 0 4.621282 6.267864 1.183427 12 6 0 5.485266 7.908091 2.148360 13 6 0 4.947655 7.189140 4.523469 14 6 0 3.542155 6.942831 5.040570 15 6 0 2.431912 8.037994 4.930411 16 6 0 1.069210 7.566248 4.581809 17 6 0 0.118700 8.445158 4.213983 18 6 0 0.358887 9.865660 4.401139 19 6 0 1.646204 10.254497 4.347267 20 6 0 2.668994 9.406417 4.438394 21 6 0 3.080878 7.565705 6.292465 22 6 0 2.302065 6.892513 7.351519 23 6 0 1.021370 5.485239 8.851883 24 6 0 1.322213 6.728952 9.333536 25 6 0 0.937313 7.281652 10.646634 26 6 0 0.398959 6.469730 11.652087 27 6 0 0.031685 7.005754 12.875767 28 6 0 0.204934 8.373573 13.114545 29 6 0 0.748839 9.193455 12.120350 30 6 0 1.110822 8.647275 10.898950 31 6 0 -0.171895 8.933113 14.382045 32 1 0 4.280390 5.596808 0.408740 33 1 0 5.976174 8.836697 2.397680 34 1 0 0.844814 6.509503 4.642394 35 1 0 -0.460561 10.489126 4.752875 36 1 0 3.714596 8.343878 6.705532 37 1 0 0.453304 4.697134 9.323778 38 1 0 0.273827 5.404876 11.488606 39 1 0 -0.383137 6.370478 13.650068 40 1 0 0.883755 10.252675 12.308077 41 1 0 1.533104 9.275182 10.123573 42 1 0 5.318202 8.173785 4.796098 43 1 0 5.597747 6.424172 4.956786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183272 0.000000 3 F 5.978315 5.280703 0.000000 4 O 2.853944 4.948508 4.232263 0.000000 5 H 3.744240 5.139044 4.330071 0.977780 0.000000 6 N 7.609546 7.071142 4.029432 4.810133 4.096340 7 N 5.593876 6.062433 4.023047 2.740787 1.920289 8 N 5.649116 6.225571 2.980472 2.944915 2.500911 9 N 2.566652 5.587294 5.350459 4.209233 5.165102 10 N 9.358795 11.612609 12.265289 11.762232 12.730545 11 C 6.845315 6.583634 4.476135 4.009147 3.147370 12 C 6.916484 6.827402 3.005522 4.243583 3.747895 13 C 4.692487 6.153781 2.793479 2.416451 2.485866 14 C 3.363555 4.919407 2.995632 1.377117 1.907118 15 C 3.709019 3.696463 2.427039 2.486728 2.941885 16 C 3.592429 2.338148 3.600465 2.816386 3.173756 17 C 4.677433 1.340821 3.988080 4.147010 4.407701 18 C 5.578322 2.407405 3.564652 5.057505 5.358302 19 C 5.782602 3.573882 2.344135 4.860323 5.131154 20 C 5.116201 4.063087 1.351309 3.806432 4.071414 21 C 2.869608 4.857551 3.278452 2.401718 3.209902 22 C 1.743036 4.995815 4.695006 2.912522 3.871208 23 C 1.715247 5.972601 7.080017 4.522160 5.440969 24 C 2.544133 6.105022 6.669432 4.951028 5.917199 25 C 3.990942 7.101282 7.712392 6.406901 7.375326 26 C 4.709809 8.061270 9.057246 7.373157 8.331952 27 C 6.084837 9.116645 10.094340 8.707116 9.671475 28 C 6.770323 9.324797 9.968925 9.178869 10.147725 29 C 6.299634 8.518333 8.769786 8.430424 9.386598 30 C 4.982608 7.379627 7.560422 7.045541 8.000744 31 C 8.201851 10.572841 11.223056 10.607316 11.575899 32 H 7.356408 6.867406 5.441584 4.588754 3.643485 33 H 7.422336 7.291114 2.741844 4.934842 4.592064 34 H 3.027492 2.593440 4.473200 2.436168 2.791706 35 H 6.177061 2.685077 4.493459 6.018628 6.373163 36 H 3.736258 5.599152 3.081590 3.328980 4.061161 37 H 2.447565 6.565718 8.114249 5.294485 6.158446 38 H 4.437496 8.159111 9.405732 7.228050 8.158504 39 H 6.783936 9.927564 11.114556 9.500309 10.454307 40 H 7.123341 8.932557 8.899929 9.047120 9.983324 41 H 4.914790 6.885918 6.623653 6.595585 7.520146 42 H 5.282733 6.498345 2.261615 3.352193 3.519843 43 H 4.706727 6.984703 3.837682 2.603984 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194930 6.626933 6.153009 0.000000 10 N 15.695698 14.242927 13.680440 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426477 12 C 1.320973 2.200158 1.341864 7.203076 14.611027 13 C 3.610250 2.432011 1.452469 4.904809 12.355785 14 C 4.483246 2.877789 2.440268 3.780550 11.381949 15 C 4.944248 3.761579 3.296690 3.595037 10.954731 16 C 5.572000 4.258220 4.221738 4.006242 11.083984 17 C 6.199398 5.243081 5.179158 4.761584 11.246997 18 C 6.495433 5.925336 5.559365 4.991143 11.046908 19 C 5.731942 5.409019 4.778864 4.963925 11.294069 20 C 4.797400 4.301416 3.553936 4.493542 11.409638 21 C 5.792058 4.344413 3.768662 2.407137 9.950654 22 C 7.092978 5.399509 5.050172 1.301007 8.877004 23 C 9.195572 7.254748 7.183070 2.305865 7.771763 24 C 9.309513 7.570093 7.258343 1.376535 6.867229 25 C 10.638439 8.983631 8.586470 2.458066 5.391642 26 C 11.814020 10.040133 9.743606 3.736212 4.832338 27 C 13.049088 11.342758 10.980055 4.875279 3.509521 28 C 13.227803 11.695886 11.193089 5.073891 2.595351 29 C 12.196363 10.810365 10.208168 4.226502 3.511739 30 C 10.869154 9.437168 8.868926 2.842948 4.834747 31 C 14.587530 13.102577 12.563667 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182885 33 H 2.148062 3.228302 2.130206 7.348932 14.530952 34 H 5.852318 4.215813 4.461137 4.132544 11.218845 35 H 7.544717 7.008510 6.639019 5.379352 10.710184 36 H 6.048349 4.892946 4.047940 2.562485 9.713017 37 H 10.054413 8.032048 8.076295 3.348298 7.734673 38 H 11.853198 9.949984 9.785375 4.090183 5.634100 39 H 13.958149 12.179166 11.879114 5.838689 3.489160 40 H 12.516025 11.288037 10.588485 4.859933 3.492936 41 H 10.093404 8.813118 8.148596 2.472995 5.652677 42 H 3.932063 3.306639 2.066921 4.959686 12.149478 43 H 4.155088 2.788913 2.084426 5.108993 12.443490 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615562 1.517726 0.000000 15 C 4.686853 4.132754 2.686097 1.563380 0.000000 16 C 5.084488 5.053720 3.897172 2.591248 1.483586 17 C 5.847916 5.775402 4.999216 3.828874 2.455606 18 C 6.439396 5.931851 5.313710 4.368637 2.813880 19 C 5.895271 5.007915 4.508552 3.878458 2.422866 20 C 4.925114 3.926910 3.180542 2.682216 1.473387 21 C 5.491767 4.803323 2.599231 1.472408 1.580950 22 C 6.619238 6.183610 3.883941 2.623135 2.681557 23 C 8.507472 8.410339 6.087212 4.796356 4.887139 24 C 8.804586 8.387380 6.040889 4.837710 4.725731 25 C 10.205474 9.659036 7.320147 6.190958 5.956600 26 C 11.289889 10.874752 8.486776 7.335915 7.195365 27 C 12.582516 12.067851 9.693362 8.585899 8.363928 28 C 12.895337 12.180139 9.884476 8.852860 8.488350 29 C 11.965416 11.114247 8.908419 7.936699 7.474158 30 C 10.600770 9.810963 7.582493 6.567886 6.143286 31 C 14.292712 13.517292 11.244676 10.247855 9.844512 32 H 1.080122 3.133693 4.462259 4.879612 5.460931 33 H 3.147863 1.079564 2.879458 4.061533 4.428820 34 H 5.126847 5.450693 4.160451 2.760790 2.222188 35 H 7.509004 6.985564 6.339663 5.355437 3.795519 36 H 5.968715 4.908462 2.759574 2.182834 2.211311 37 H 9.279254 9.333676 7.032229 5.738468 5.863268 38 H 11.217925 10.984780 8.575628 7.390835 7.389220 39 H 13.433982 13.003526 10.601054 9.479396 9.313299 40 H 12.393776 11.396966 9.300573 8.416580 7.856943 41 H 9.925070 9.005140 6.882724 5.942480 5.413633 42 H 4.143624 2.666274 1.086811 2.174709 2.892603 43 H 3.900789 3.178352 1.093416 2.121670 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723979 4.034369 3.615479 2.644891 22 C 3.105663 4.125763 4.617389 4.556163 3.865313 23 C 4.750412 5.575486 6.279816 6.589978 6.129371 24 C 4.831561 5.532055 5.924143 6.115335 5.739778 25 C 6.072931 6.588086 6.783648 7.001597 6.786427 26 C 7.186126 7.701055 8.006884 8.321086 8.112617 27 C 8.377371 8.781001 8.950164 9.268027 9.160123 28 C 8.614309 8.901268 8.841576 9.081867 9.078213 29 C 7.718810 7.966660 7.758230 7.896321 7.921161 30 C 6.409105 6.761209 6.653677 6.767153 6.689020 31 C 9.972626 10.183910 10.038418 10.283399 10.352336 32 H 5.621821 6.317643 7.038503 6.644170 5.774757 33 H 5.519308 6.145100 6.051985 4.955773 3.927663 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375904 4.345897 3.672891 2.713335 37 H 5.576506 6.345837 7.138273 7.554665 7.138179 38 H 7.280660 7.885907 8.374844 8.740765 8.453085 39 H 9.261344 9.674495 9.915119 10.283285 10.167958 40 H 8.182084 8.328673 7.933784 7.997239 8.113886 41 H 5.817801 6.132923 5.871431 5.859826 5.799029 42 H 4.297553 5.239019 5.254830 4.244336 2.943745 43 H 4.685360 5.886942 6.292712 5.536930 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721805 3.032781 2.509038 1.399992 27 C 7.276744 5.973673 4.413965 3.780143 2.421841 28 C 7.447448 6.309038 5.213380 4.271899 2.796292 29 C 6.484769 5.518024 4.950557 3.764155 2.421229 30 C 5.125488 4.133101 3.767885 2.484989 1.399533 31 C 8.825624 7.727407 6.625285 5.707725 4.232133 32 H 6.319303 7.334493 9.050984 9.470192 10.900887 33 H 5.016723 6.466796 8.799948 8.614409 9.790482 34 H 2.972924 3.099941 4.335906 4.720474 6.054393 35 H 4.843400 5.226919 6.636029 6.188671 6.854075 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288768 4.841725 2.741822 2.737995 2.161347 39 H 8.219629 6.866917 5.077290 4.655016 3.405061 40 H 6.945125 6.153842 5.890048 4.632145 3.404444 41 H 4.471612 3.735331 4.030228 2.674308 2.145395 42 H 2.759437 4.155589 6.491567 6.216415 7.363211 43 H 3.069489 4.100684 6.082483 6.126094 7.404681 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926455 13.246259 13.629278 12.750275 11.375237 33 H 11.061280 12.185221 12.180841 11.044574 9.796894 34 H 7.023970 8.288298 8.698364 7.945604 6.617048 35 H 8.030781 8.851981 8.650779 7.577671 6.605748 36 H 6.242939 7.309324 7.307124 6.231994 4.945347 37 H 2.926785 4.257243 5.286568 5.303306 4.303151 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608562 9.725874 9.766370 8.692725 7.427722 43 H 8.476823 9.696883 9.971541 9.082813 7.770715 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088031 5.528111 6.065099 0.000000 35 H 9.758351 8.079783 7.050462 4.189703 0.000000 36 H 8.624434 6.893192 4.890316 3.982099 5.083984 37 H 6.627250 9.743403 9.777981 5.035207 7.434748 38 H 4.584660 11.783582 11.266725 6.958222 8.471069 39 H 2.673483 14.059865 13.158241 9.092050 9.804556 40 H 2.675253 13.221514 11.231817 8.530859 7.677511 41 H 4.599849 10.745045 8.923148 6.177867 5.856002 42 H 11.072855 5.192954 2.573866 4.775423 6.225494 43 H 11.332213 4.806732 3.537302 4.764084 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584408 2.284643 0.000000 39 H 8.301344 4.713438 2.456808 0.000000 40 H 6.560921 6.321025 4.954261 4.298536 0.000000 41 H 4.160438 4.771180 4.292827 4.954337 2.479759 42 H 2.499284 7.500281 8.826225 10.684099 8.967494 43 H 3.207747 6.965528 8.488096 10.552109 9.535232 41 42 43 41 H 0.000000 42 H 6.627370 0.000000 43 H 7.165562 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641716 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889553192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548718217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000019 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1172 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2013 739. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001162 -0.000000210 0.000000159 2 9 -0.000000295 -0.000001901 0.000000007 3 9 -0.000001103 0.000000687 -0.000000142 4 8 0.000000931 0.000000385 0.000000082 5 1 0.000001068 0.000000390 0.000000134 6 7 -0.000000011 0.000001242 -0.000000079 7 7 0.000000826 0.000000848 0.000000071 8 7 0.000000248 0.000001212 -0.000000021 9 7 0.000000089 0.000000054 0.000000035 10 7 -0.000000761 -0.000000834 -0.000000098 11 6 0.000000506 0.000000871 0.000000051 12 6 -0.000000296 0.000001433 -0.000000014 13 6 0.000000129 0.000001292 -0.000000034 14 6 0.000000392 0.000000663 0.000000030 15 6 -0.000000353 -0.000000041 -0.000000028 16 6 0.000000027 -0.000000727 0.000000045 17 6 -0.000000484 -0.000001171 -0.000000048 18 6 -0.000001218 -0.000001152 -0.000000161 19 6 -0.000001447 -0.000000380 -0.000000199 20 6 -0.000000971 0.000000053 -0.000000041 21 6 -0.000000003 0.000000408 -0.000000006 22 6 0.000000388 0.000000098 0.000000020 23 6 0.000001083 -0.000000467 0.000000152 24 6 0.000000510 -0.000000285 0.000000075 25 6 0.000000205 -0.000000414 0.000000058 26 6 0.000000733 -0.000000630 0.000000088 27 6 0.000000457 -0.000000807 0.000000078 28 6 -0.000000291 -0.000000624 -0.000000048 29 6 -0.000000770 -0.000000328 -0.000000176 30 6 -0.000000538 -0.000000275 -0.000000104 31 6 -0.000000628 -0.000000638 0.000000118 32 1 0.000000928 0.000000662 0.000000081 33 1 -0.000000730 0.000001682 -0.000000151 34 1 0.000000512 -0.000000815 0.000000095 35 1 -0.000001524 -0.000001488 -0.000000158 36 1 -0.000000400 0.000000786 -0.000000084 37 1 0.000001537 -0.000000723 0.000000220 38 1 0.000001270 -0.000000681 0.000000197 39 1 0.000000802 -0.000000899 0.000000169 40 1 -0.000001337 -0.000000280 -0.000000164 41 1 -0.000000870 -0.000000104 -0.000000123 42 1 -0.000000341 0.000001467 -0.000000096 43 1 0.000000565 0.000001640 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000085 Search for a local minimum. Step number 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 20 77 DE= -1.09D-11 DEPred=-1.78D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00255 0.00355 0.00914 0.01021 Eigenvalues --- 0.01352 0.01564 0.01578 0.01653 0.01822 Eigenvalues --- 0.01858 0.01932 0.02017 0.02066 0.02096 Eigenvalues --- 0.02110 0.02151 0.02163 0.02196 0.02208 Eigenvalues --- 0.02212 0.02242 0.02252 0.02338 0.02385 Eigenvalues --- 0.02461 0.02521 0.02543 0.02621 0.02819 Eigenvalues --- 0.03086 0.03672 0.04556 0.05282 0.05402 Eigenvalues --- 0.05727 0.05870 0.06475 0.06545 0.07280 Eigenvalues --- 0.08057 0.08806 0.09246 0.10535 0.12087 Eigenvalues --- 0.12890 0.14690 0.15839 0.15868 0.15967 Eigenvalues --- 0.15999 0.16003 0.16010 0.16017 0.16120 Eigenvalues --- 0.16827 0.17334 0.18871 0.20446 0.21314 Eigenvalues --- 0.22013 0.22494 0.22782 0.22951 0.23735 Eigenvalues --- 0.23911 0.24215 0.24436 0.24610 0.24946 Eigenvalues --- 0.24998 0.25371 0.25978 0.27046 0.27758 Eigenvalues --- 0.29748 0.30115 0.31148 0.31640 0.33035 Eigenvalues --- 0.33298 0.33938 0.34355 0.34803 0.34974 Eigenvalues --- 0.35067 0.35250 0.35308 0.35357 0.35405 Eigenvalues --- 0.35428 0.35508 0.35658 0.35797 0.35990 Eigenvalues --- 0.36094 0.36600 0.37026 0.40333 0.42092 Eigenvalues --- 0.42526 0.44499 0.45193 0.45804 0.46551 Eigenvalues --- 0.46670 0.47514 0.48141 0.49074 0.50133 Eigenvalues --- 0.50457 0.51297 0.52126 0.53659 0.54075 Eigenvalues --- 0.54270 0.56741 0.57455 0.58858 0.60358 Eigenvalues --- 0.64520 0.67422 1.28462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.02176385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41441 0.58559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 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-0.00184 D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.781674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669524 5.269943 7.278477 2 9 0 -1.115099 8.032176 3.889941 3 9 0 3.891388 9.710682 3.949304 4 8 0 3.114490 5.648254 4.846613 5 1 0 3.310403 5.419889 3.916279 6 7 0 5.280804 7.424232 0.936327 7 7 0 4.419075 6.009498 2.463447 8 7 0 4.982859 7.078443 3.075660 9 7 0 2.048229 7.513498 8.466225 10 7 0 -0.476313 9.384201 15.405918 11 6 0 4.621302 6.267853 1.183436 12 6 0 5.485270 7.908089 2.148368 13 6 0 4.947651 7.189142 4.523477 14 6 0 3.542148 6.942834 5.040571 15 6 0 2.431906 8.037997 4.930404 16 6 0 1.069206 7.566250 4.581794 17 6 0 0.118699 8.445160 4.213962 18 6 0 0.358884 9.865662 4.401121 19 6 0 1.646200 10.254500 4.347256 20 6 0 2.668991 9.406419 4.438389 21 6 0 3.080865 7.565709 6.292462 22 6 0 2.302049 6.892519 7.351515 23 6 0 1.021348 5.485248 8.851876 24 6 0 1.322201 6.728956 9.333534 25 6 0 0.937310 7.281654 10.646636 26 6 0 0.398970 6.469727 11.652092 27 6 0 0.031705 7.005747 12.875777 28 6 0 0.204949 8.373567 13.114555 29 6 0 0.748840 9.193453 12.120355 30 6 0 1.110814 8.647276 10.898952 31 6 0 -0.171872 8.933103 14.382058 32 1 0 4.280418 5.596792 0.408750 33 1 0 5.976171 8.836699 2.397687 34 1 0 0.844811 6.509505 4.642376 35 1 0 -0.460566 10.489128 4.752853 36 1 0 3.714581 8.343884 6.705531 37 1 0 0.453277 4.697146 9.323770 38 1 0 0.273844 5.404872 11.488612 39 1 0 -0.383107 6.370468 13.650081 40 1 0 0.883752 10.252674 12.308083 41 1 0 1.533086 9.275187 10.123572 42 1 0 5.318197 8.173788 4.796105 43 1 0 5.597741 6.424176 4.956799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183265 0.000000 3 F 5.978314 5.280702 0.000000 4 O 2.853946 4.948508 4.232264 0.000000 5 H 3.744241 5.139047 4.330073 0.977780 0.000000 6 N 7.609545 7.071139 4.029437 4.810130 4.096338 7 N 5.593879 6.062441 4.023056 2.740788 1.920289 8 N 5.649118 6.225572 2.980476 2.944914 2.500910 9 N 2.566653 5.587311 5.350460 4.209233 5.165103 10 N 9.358795 11.612655 12.265293 11.762232 12.730546 11 C 6.845315 6.583638 4.476144 4.009146 3.147369 12 C 6.916484 6.827397 3.005523 4.243581 3.747892 13 C 4.692491 6.153780 2.793480 2.416451 2.485865 14 C 3.363557 4.919407 2.995632 1.377117 1.907118 15 C 3.709016 3.696463 2.427039 2.486728 2.941886 16 C 3.592424 2.338148 3.600464 2.816385 3.173758 17 C 4.677426 1.340821 3.988079 4.147010 4.407704 18 C 5.578314 2.407405 3.564652 5.057505 5.358305 19 C 5.782595 3.573882 2.344136 4.860322 5.131157 20 C 5.116197 4.063086 1.351309 3.806432 4.071416 21 C 2.869609 4.857552 3.278451 2.401717 3.209903 22 C 1.743036 4.995820 4.695006 2.912522 3.871209 23 C 1.715247 5.972609 7.080017 4.522162 5.440971 24 C 2.544133 6.105040 6.669433 4.951028 5.917200 25 C 3.990941 7.101310 7.712394 6.406901 7.375327 26 C 4.709809 8.061306 9.057247 7.373155 8.331951 27 C 6.084837 9.116686 10.094343 8.707114 9.671474 28 C 6.770322 9.324836 9.968928 9.178868 10.147725 29 C 6.299633 8.518366 8.769790 8.430425 9.386600 30 C 4.982608 7.379653 7.560426 7.045542 8.000746 31 C 8.201850 10.572884 11.223060 10.607315 11.575899 32 H 7.356408 6.867414 5.441594 4.588754 3.643485 33 H 7.422336 7.291103 2.741839 4.934840 4.592061 34 H 3.027490 2.593440 4.473200 2.436167 2.791707 35 H 6.177051 2.685077 4.493459 6.018628 6.373166 36 H 3.736260 5.599153 3.081588 3.328980 4.061161 37 H 2.447565 6.565724 8.114249 5.294487 6.158448 38 H 4.437495 8.159148 9.405732 7.228046 8.158501 39 H 6.783936 9.927609 11.114559 9.500307 10.454306 40 H 7.123341 8.932588 8.899934 9.047122 9.983327 41 H 4.914790 6.885936 6.623657 6.595588 7.520150 42 H 5.282736 6.498344 2.261614 3.352193 3.519842 43 H 4.706733 6.984703 3.837683 2.603985 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194930 6.626935 6.153008 0.000000 10 N 15.695699 14.242928 13.680436 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823768 15.426480 12 C 1.320973 2.200158 1.341864 7.203073 14.611024 13 C 3.610250 2.432011 1.452469 4.904805 12.355776 14 C 4.483245 2.877791 2.440268 3.780550 11.381948 15 C 4.944247 3.761585 3.296692 3.595043 10.954743 16 C 5.571998 4.258226 4.221738 4.006255 11.084009 17 C 6.199397 5.243089 5.179160 4.761599 11.247032 18 C 6.495435 5.925346 5.559368 4.991155 11.046941 19 C 5.731945 5.409030 4.778868 4.963932 11.294091 20 C 4.797403 4.301426 3.553939 4.493546 11.409651 21 C 5.792058 4.344416 3.768663 2.407137 9.950654 22 C 7.092978 5.399511 5.050172 1.301007 8.877004 23 C 9.195572 7.254751 7.183071 2.305865 7.771763 24 C 9.309513 7.570095 7.258342 1.376535 6.867229 25 C 10.638439 8.983632 8.586468 2.458066 5.391642 26 C 11.814018 10.040132 9.743601 3.736210 4.832338 27 C 13.049086 11.342757 10.980050 4.875278 3.509521 28 C 13.227803 11.695887 11.193086 5.073891 2.595351 29 C 12.196366 10.810368 10.208168 4.226503 3.511739 30 C 10.869156 9.437171 8.868927 2.842949 4.834747 31 C 14.587531 13.102578 12.563664 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577839 16.182892 33 H 2.148062 3.228303 2.130206 7.348928 14.530946 34 H 5.852313 4.215816 4.461136 4.132559 11.218872 35 H 7.544719 7.008520 6.639022 5.379364 10.710225 36 H 6.048349 4.892948 4.047941 2.562481 9.713012 37 H 10.054413 8.032051 8.076296 3.348298 7.734672 38 H 11.853193 9.949980 9.785368 4.090180 5.634100 39 H 13.958146 12.179163 11.879107 5.838688 3.489160 40 H 12.516029 11.288042 10.588486 4.859934 3.492936 41 H 10.093408 8.813124 8.148599 2.472997 5.652677 42 H 3.932063 3.306639 2.066921 4.959682 12.149468 43 H 4.155089 2.788910 2.084426 5.108985 12.443471 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061731 3.615560 1.517726 0.000000 15 C 4.686857 4.132752 2.686097 1.563380 0.000000 16 C 5.084491 5.053716 3.897172 2.591249 1.483586 17 C 5.847921 5.775397 4.999216 3.828874 2.455606 18 C 6.439404 5.931848 5.313710 4.368637 2.813880 19 C 5.895281 5.007915 4.508553 3.878457 2.422866 20 C 4.925122 3.926910 3.180543 2.682216 1.473387 21 C 5.491768 4.803322 2.599231 1.472408 1.580950 22 C 6.619239 6.183609 3.883940 2.623135 2.681559 23 C 8.507474 8.410338 6.087212 4.796357 4.887141 24 C 8.804588 8.387378 6.040886 4.837710 4.725736 25 C 10.205476 9.659033 7.320142 6.190957 5.956608 26 C 11.289889 10.874747 8.486767 7.335913 7.195373 27 C 12.582517 12.067846 9.693352 8.585897 8.363938 28 C 12.895340 12.180136 9.884468 8.852859 8.488360 29 C 11.965421 11.114246 8.908414 7.936700 7.474168 30 C 10.600775 9.810963 7.582490 6.567887 6.143295 31 C 14.292715 13.517289 11.244667 10.247854 9.844523 32 H 1.080122 3.133693 4.462259 4.879614 5.460937 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126846 5.450686 4.160450 2.760791 2.222188 35 H 7.509013 6.985562 6.339664 5.355437 3.795519 36 H 5.968716 4.908461 2.759574 2.182834 2.211311 37 H 9.279256 9.333676 7.032230 5.738470 5.863269 38 H 11.217922 10.984772 8.575617 7.390831 7.389226 39 H 13.433982 13.003520 10.601043 9.479393 9.313308 40 H 12.393782 11.396967 9.300570 8.416581 7.856953 41 H 9.925077 9.005142 6.882725 5.942482 5.413641 42 H 4.143625 2.666275 1.086811 2.174709 2.892602 43 H 3.900787 3.178354 1.093416 2.121670 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723980 4.034369 3.615478 2.644890 22 C 3.105667 4.125767 4.617390 4.556163 3.865313 23 C 4.750417 5.575491 6.279817 6.589978 6.129371 24 C 4.831573 5.532069 5.924153 6.115341 5.739782 25 C 6.072948 6.588108 6.783666 7.001609 6.786434 26 C 7.186147 7.701082 8.006907 8.321101 8.112625 27 C 8.377394 8.781031 8.950192 9.268045 9.160132 28 C 8.614332 8.901298 8.841604 9.081885 9.078223 29 C 7.718830 7.966685 7.758254 7.896337 7.921171 30 C 6.409122 6.761230 6.653696 6.767165 6.689028 31 C 9.972650 10.183943 10.038450 10.283420 10.352347 32 H 5.621827 6.317653 7.038515 6.644183 5.774768 33 H 5.519300 6.145091 6.051977 4.955767 3.927656 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088082 2.158246 3.326450 36 H 3.480371 4.375905 4.345896 3.672888 2.713333 37 H 5.576510 6.345840 7.138273 7.554663 7.138179 38 H 7.280679 7.885934 8.374867 8.740779 8.453092 39 H 9.261368 9.674528 9.915149 10.283304 10.167968 40 H 8.182103 8.328698 7.933808 7.997256 8.113896 41 H 5.817814 6.132938 5.871444 5.859836 5.799035 42 H 4.297552 5.239018 5.254829 4.244335 2.943745 43 H 4.685360 5.886942 6.292712 5.536930 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271899 2.796292 29 C 6.484769 5.518025 4.950556 3.764155 2.421228 30 C 5.125489 4.133102 3.767884 2.484989 1.399533 31 C 8.825624 7.727407 6.625285 5.707725 4.232133 32 H 6.319305 7.334496 9.050986 9.470195 10.900891 33 H 5.016720 6.466793 8.799946 8.614406 9.790477 34 H 2.972926 3.099948 4.335915 4.720489 6.054412 35 H 4.843399 5.226919 6.636029 6.188682 6.854096 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288765 4.841723 2.741824 2.737995 2.161347 39 H 8.219627 6.866916 5.077290 4.655016 3.405061 40 H 6.945127 6.153843 5.890047 4.632145 3.404443 41 H 4.471614 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155589 6.491567 6.216412 7.363205 43 H 3.069488 4.100682 6.082482 6.126087 7.404670 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926458 13.246263 13.629284 12.750282 11.375244 33 H 11.061272 12.185214 12.180835 11.044571 9.796892 34 H 7.023993 8.288322 8.698388 7.945625 6.617066 35 H 8.030809 8.852015 8.650813 7.577700 6.605770 36 H 6.242933 7.309318 7.307119 6.231991 4.945344 37 H 2.926787 4.257243 5.286567 5.303304 4.303149 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608553 9.725863 9.766362 8.692720 7.427719 43 H 8.476806 9.696865 9.971525 9.082801 7.770706 31 32 33 34 35 31 C 0.000000 32 H 15.040186 0.000000 33 H 13.469702 4.162744 0.000000 34 H 10.088057 5.528113 6.065090 0.000000 35 H 9.758389 8.079796 7.050455 4.189703 0.000000 36 H 8.624429 6.893194 4.890314 3.982102 5.083982 37 H 6.627249 9.743405 9.777979 5.035215 7.434746 38 H 4.584660 11.783582 11.266716 6.958244 8.471096 39 H 2.673483 14.059867 13.158232 9.092077 9.804592 40 H 2.675253 13.221524 11.231815 8.530879 7.677539 41 H 4.599849 10.745053 8.923148 6.177882 5.856017 42 H 11.072846 5.192954 2.573867 4.775422 6.225494 43 H 11.332196 4.806730 3.537306 4.764084 7.298528 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584400 2.284648 0.000000 39 H 8.301337 4.713440 2.456808 0.000000 40 H 6.560919 6.321023 4.954261 4.298536 0.000000 41 H 4.160438 4.771177 4.292827 4.954337 2.479759 42 H 2.499285 7.500282 8.826213 10.684087 8.967490 43 H 3.207746 6.965528 8.488076 10.552089 9.535222 41 42 43 41 H 0.000000 42 H 6.627371 0.000000 43 H 7.165558 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237882 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883081253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542246425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3092 1135. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2777 1248. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001271 -0.000000242 0.000000181 2 9 -0.000000293 -0.000001889 0.000000054 3 9 -0.000001202 0.000000680 -0.000000142 4 8 0.000000961 0.000000327 0.000000057 5 1 0.000001048 0.000000399 0.000000151 6 7 -0.000000040 0.000001264 -0.000000093 7 7 0.000000715 0.000000943 0.000000096 8 7 0.000000204 0.000001169 -0.000000047 9 7 -0.000000016 0.000000089 -0.000000043 10 7 -0.000000852 -0.000000770 -0.000000065 11 6 0.000000517 0.000000927 0.000000074 12 6 -0.000000167 0.000001321 -0.000000022 13 6 0.000000236 0.000001285 -0.000000046 14 6 0.000000344 0.000000564 0.000000024 15 6 -0.000000275 0.000000114 -0.000000052 16 6 0.000000018 -0.000000738 0.000000042 17 6 -0.000000538 -0.000001247 -0.000000019 18 6 -0.000001223 -0.000001140 -0.000000123 19 6 -0.000001238 -0.000000404 -0.000000193 20 6 -0.000001025 0.000000106 -0.000000164 21 6 -0.000000034 0.000000430 -0.000000018 22 6 0.000000408 0.000000066 0.000000054 23 6 0.000001166 -0.000000463 0.000000170 24 6 0.000000453 -0.000000305 0.000000093 25 6 0.000000252 -0.000000380 0.000000031 26 6 0.000000651 -0.000000612 0.000000115 27 6 0.000000371 -0.000000650 0.000000078 28 6 -0.000000345 -0.000000585 0.000000035 29 6 -0.000000761 -0.000000417 -0.000000023 30 6 -0.000000437 -0.000000283 -0.000000040 31 6 -0.000000485 -0.000000798 -0.000000155 32 1 0.000000869 0.000000692 0.000000079 33 1 -0.000000701 0.000001660 -0.000000145 34 1 0.000000506 -0.000000826 0.000000117 35 1 -0.000001569 -0.000001471 -0.000000131 36 1 -0.000000395 0.000000785 -0.000000079 37 1 0.000001544 -0.000000725 0.000000216 38 1 0.000001193 -0.000000678 0.000000165 39 1 0.000000717 -0.000000869 0.000000092 40 1 -0.000001279 -0.000000320 -0.000000162 41 1 -0.000000788 -0.000000125 -0.000000091 42 1 -0.000000344 0.000001472 -0.000000091 43 1 0.000000562 0.000001644 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000079 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 20 78 DE= 1.82D-11 DEPred=-1.78D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00232 0.00400 0.00864 0.01026 Eigenvalues --- 0.01326 0.01561 0.01565 0.01655 0.01823 Eigenvalues --- 0.01856 0.01939 0.02026 0.02053 0.02097 Eigenvalues --- 0.02112 0.02151 0.02164 0.02197 0.02209 Eigenvalues --- 0.02212 0.02239 0.02261 0.02338 0.02375 Eigenvalues --- 0.02445 0.02520 0.02539 0.02605 0.02901 Eigenvalues --- 0.03130 0.03665 0.04474 0.05254 0.05442 Eigenvalues --- 0.05714 0.05849 0.06459 0.06516 0.07356 Eigenvalues --- 0.08017 0.08749 0.09227 0.10732 0.12000 Eigenvalues --- 0.12843 0.14458 0.15815 0.15860 0.15968 Eigenvalues --- 0.15997 0.16003 0.16009 0.16018 0.16129 Eigenvalues --- 0.16765 0.17325 0.18875 0.20414 0.21465 Eigenvalues --- 0.22013 0.22442 0.22648 0.22922 0.23696 Eigenvalues --- 0.23896 0.24310 0.24419 0.24616 0.24940 Eigenvalues --- 0.24977 0.25260 0.25969 0.26980 0.27677 Eigenvalues --- 0.29727 0.30040 0.31194 0.31668 0.33157 Eigenvalues --- 0.33277 0.33729 0.34360 0.34810 0.34981 Eigenvalues --- 0.35078 0.35250 0.35303 0.35342 0.35404 Eigenvalues --- 0.35427 0.35511 0.35656 0.35799 0.35985 Eigenvalues --- 0.36064 0.36536 0.37070 0.40335 0.42055 Eigenvalues --- 0.42530 0.44422 0.45604 0.45800 0.46388 Eigenvalues --- 0.46624 0.47458 0.48149 0.49249 0.50063 Eigenvalues --- 0.50399 0.51408 0.52011 0.53518 0.54114 Eigenvalues --- 0.54268 0.56738 0.57603 0.58841 0.60390 Eigenvalues --- 0.64500 0.67256 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.46293094D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56531 0.43469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 -0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 -0.00000 0.00000 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0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.879418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669585 5.269914 7.278504 2 9 0 -1.115079 8.032193 3.889977 3 9 0 3.891425 9.710672 3.949345 4 8 0 3.114491 5.648244 4.846611 5 1 0 3.310380 5.419890 3.916269 6 7 0 5.280749 7.424262 0.936307 7 7 0 4.419019 6.009520 2.463420 8 7 0 4.982839 7.078441 3.075640 9 7 0 2.048253 7.513486 8.466232 10 7 0 -0.476405 9.384233 15.405873 11 6 0 4.621225 6.267894 1.183409 12 6 0 5.485251 7.908092 2.148353 13 6 0 4.947661 7.189116 4.523460 14 6 0 3.542164 6.942819 5.040574 15 6 0 2.431928 8.037993 4.930429 16 6 0 1.069223 7.566255 4.581828 17 6 0 0.118722 8.445170 4.213991 18 6 0 0.358918 9.865670 4.401140 19 6 0 1.646237 10.254503 4.347275 20 6 0 2.669020 9.406415 4.438416 21 6 0 3.080901 7.565689 6.292474 22 6 0 2.302088 6.892499 7.351530 23 6 0 1.021399 5.485224 8.851898 24 6 0 1.322230 6.728943 9.333544 25 6 0 0.937318 7.281649 10.646637 26 6 0 0.398993 6.469723 11.652101 27 6 0 0.031703 7.005753 12.875775 28 6 0 0.204907 8.373581 13.114532 29 6 0 0.748785 9.193466 12.120325 30 6 0 1.110784 8.647280 10.898933 31 6 0 -0.171940 8.933127 14.382024 32 1 0 4.280310 5.596855 0.408718 33 1 0 5.976177 8.836687 2.397679 34 1 0 0.844818 6.509513 4.642423 35 1 0 -0.460529 10.489144 4.752864 36 1 0 3.714627 8.343856 6.705540 37 1 0 0.453334 4.697120 9.323795 38 1 0 0.273897 5.404862 11.488636 39 1 0 -0.383097 6.370474 13.650085 40 1 0 0.883666 10.252693 12.308037 41 1 0 1.533046 9.275190 10.123546 42 1 0 5.318226 8.173753 4.796097 43 1 0 5.597748 6.424134 4.956758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183306 0.000000 3 F 5.978311 5.280710 0.000000 4 O 2.853943 4.948497 4.232261 0.000000 5 H 3.744239 5.139018 4.330071 0.977780 0.000000 6 N 7.609545 7.071094 4.029428 4.810134 4.096344 7 N 5.593875 6.062385 4.023040 2.740787 1.920290 8 N 5.649114 6.225544 2.980467 2.944915 2.500913 9 N 2.566653 5.587293 5.350437 4.209234 5.165102 10 N 9.358794 11.612570 12.265257 11.762235 12.730544 11 C 6.845314 6.583574 4.476129 4.009147 3.147372 12 C 6.916483 6.827373 3.005520 4.243585 3.747898 13 C 4.692482 6.153771 2.793472 2.416450 2.485866 14 C 3.363554 4.919403 2.995626 1.377117 1.907117 15 C 3.709027 3.696462 2.427038 2.486729 2.941881 16 C 3.592447 2.338147 3.600469 2.816380 3.173742 17 C 4.677464 1.340821 3.988085 4.147003 4.407680 18 C 5.578355 2.407404 3.564653 5.057500 5.358282 19 C 5.782627 3.573885 2.344135 4.860322 5.131142 20 C 5.116211 4.063088 1.351309 3.806431 4.071407 21 C 2.869608 4.857558 3.278438 2.401717 3.209901 22 C 1.743036 4.995827 4.694992 2.912523 3.871207 23 C 1.715247 5.972625 7.080006 4.522160 5.440968 24 C 2.544133 6.105028 6.669413 4.951028 5.917198 25 C 3.990941 7.101275 7.712368 6.406902 7.375325 26 C 4.709809 8.061284 9.057223 7.373158 8.331952 27 C 6.084836 9.116647 10.094315 8.707117 9.671475 28 C 6.770322 9.324770 9.968896 9.178870 10.147724 29 C 6.299632 8.518285 8.769755 8.430426 9.386596 30 C 4.982607 7.379584 7.560393 7.045542 8.000742 31 C 8.201850 10.572806 11.223026 10.607318 11.575898 32 H 7.356408 6.867333 5.441577 4.588754 3.643487 33 H 7.422335 7.291096 2.741844 4.934844 4.592068 34 H 3.027503 2.593439 4.473208 2.436163 2.791698 35 H 6.177104 2.685074 4.493459 6.018627 6.373146 36 H 3.736256 5.599160 3.081567 3.328980 4.061161 37 H 2.447565 6.565746 8.114240 5.294485 6.158446 38 H 4.437496 8.159151 9.405712 7.228050 8.158505 39 H 6.783936 9.927579 11.114532 9.500311 10.454308 40 H 7.123339 8.932488 8.899896 9.047122 9.983321 41 H 4.914789 6.885855 6.623622 6.595586 7.520143 42 H 5.282727 6.498347 2.261608 3.352192 3.519843 43 H 4.706717 6.984692 3.837675 2.603978 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626930 6.153011 0.000000 10 N 15.695689 14.242926 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426467 12 C 1.320973 2.200158 1.341864 7.203074 14.611029 13 C 3.610250 2.432011 1.452469 4.904818 12.355806 14 C 4.483243 2.877785 2.440267 3.780551 11.381951 15 C 4.944235 3.761565 3.296685 3.595027 10.954711 16 C 5.571978 4.258194 4.221725 4.006230 11.083950 17 C 6.199354 5.243038 5.179134 4.761584 11.246966 18 C 6.495380 5.925291 5.559339 4.991152 11.046886 19 C 5.731897 5.408984 4.778843 4.963930 11.294051 20 C 4.797377 4.301395 3.553924 4.493533 11.409615 21 C 5.792051 4.344408 3.768660 2.407138 9.950656 22 C 7.092974 5.399506 5.050171 1.301007 8.877004 23 C 9.195570 7.254747 7.183070 2.305865 7.771761 24 C 9.309508 7.570091 7.258345 1.376535 6.867229 25 C 10.638432 8.983629 8.586473 2.458066 5.391642 26 C 11.814014 10.040133 9.743607 3.736210 4.832338 27 C 13.049081 11.342758 10.980058 4.875278 3.509521 28 C 13.227794 11.695885 11.193095 5.073892 2.595351 29 C 12.196354 10.810363 10.208176 4.226505 3.511739 30 C 10.869144 9.437165 8.868933 2.842951 4.834746 31 C 14.587522 13.102576 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577825 16.182868 33 H 2.148062 3.228302 2.130206 7.348931 14.530958 34 H 5.852311 4.215799 4.461133 4.132522 11.218801 35 H 7.544660 7.008465 6.638994 5.379371 10.710167 36 H 6.048342 4.892942 4.047939 2.562490 9.713029 37 H 10.054412 8.032048 8.076295 3.348298 7.734669 38 H 11.853193 9.949984 9.785372 4.090178 5.634100 39 H 13.958144 12.179166 11.879115 5.838688 3.489160 40 H 12.516014 11.288035 10.588496 4.859937 3.492936 41 H 10.093393 8.813114 8.148605 2.473000 5.652677 42 H 3.932063 3.306639 2.066921 4.959694 12.149500 43 H 4.155089 2.788914 2.084426 5.109013 12.443533 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061726 3.615561 1.517726 0.000000 15 C 4.686836 4.132748 2.686100 1.563382 0.000000 16 C 5.084458 5.053708 3.897169 2.591247 1.483584 17 C 5.847862 5.775374 4.999210 3.828871 2.455605 18 C 6.439336 5.931817 5.313706 4.368637 2.813880 19 C 5.895223 5.007887 4.508552 3.878461 2.422869 20 C 4.925087 3.926896 3.180542 2.682215 1.473386 21 C 5.491759 4.803320 2.599233 1.472408 1.580950 22 C 6.619233 6.183608 3.883944 2.623135 2.681556 23 C 8.507470 8.410338 6.087213 4.796356 4.887140 24 C 8.804580 8.387378 6.040896 4.837710 4.725724 25 C 10.205467 9.659035 7.320158 6.190958 5.956588 26 C 11.289885 10.874749 8.486781 7.335914 7.195358 27 C 12.582510 12.067849 9.693371 8.585899 8.363918 28 C 12.895328 12.180140 9.884493 8.852862 8.488332 29 C 11.965404 11.114249 8.908442 7.936703 7.474135 30 C 10.600759 9.810964 7.582515 6.567889 6.143264 31 C 14.292702 13.517293 11.244696 10.247857 9.844493 32 H 1.080122 3.133693 4.462259 4.879607 5.460910 33 H 3.147863 1.079564 2.879458 4.061533 4.428819 34 H 5.126832 5.450691 4.160449 2.760789 2.222187 35 H 7.508941 6.985529 6.339664 5.355442 3.795521 36 H 5.968707 4.908457 2.759578 2.182833 2.211309 37 H 9.279253 9.333676 7.032229 5.738468 5.863270 38 H 11.217923 10.984774 8.575623 7.390831 7.389219 39 H 13.433979 13.003524 10.601059 9.479396 9.313291 40 H 12.393762 11.396970 9.300603 8.416585 7.856915 41 H 9.925056 9.005143 6.882752 5.942485 5.413605 42 H 4.143624 2.666275 1.086811 2.174710 2.892610 43 H 3.900791 3.178353 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640674 3.723987 4.034383 3.615492 2.644891 22 C 3.105664 4.125776 4.617408 4.556178 3.865313 23 C 4.750418 5.575508 6.279843 6.589998 6.129373 24 C 4.831554 5.532061 5.924158 6.115345 5.739772 25 C 6.072915 6.588081 6.783653 7.001599 6.786415 26 C 7.186122 7.701067 8.006904 8.321098 8.112610 27 C 8.377360 8.781002 8.950175 9.268032 9.160112 28 C 8.614282 8.901246 8.841564 9.081856 9.078194 29 C 7.718771 7.966621 7.758200 7.896299 7.921135 30 C 6.409068 6.761175 6.653653 6.767134 6.688996 31 C 9.972595 10.183883 10.038401 10.283384 10.352314 32 H 5.621785 6.317580 7.038432 6.644114 5.774726 33 H 5.519303 6.145084 6.051964 4.955755 3.927656 34 H 1.082004 2.111288 3.399721 3.841137 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480370 4.375913 4.345913 3.672904 2.713333 37 H 5.576514 6.345861 7.138303 7.554686 7.138183 38 H 7.280670 7.885938 8.374882 8.740788 8.453085 39 H 9.261340 9.674506 9.915139 10.283296 10.167950 40 H 8.182034 8.328617 7.933736 7.997203 8.113854 41 H 5.817751 6.132870 5.871387 5.859794 5.798998 42 H 4.297556 5.239022 5.254837 4.244345 2.943753 43 H 4.685355 5.886936 6.292712 5.536934 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707725 4.232133 32 H 6.319294 7.334486 9.050981 9.470184 10.900876 33 H 5.016721 6.466795 8.799947 8.614409 9.790483 34 H 2.972918 3.099932 4.335900 4.720455 6.054365 35 H 4.843420 5.226947 6.636068 6.188698 6.854091 36 H 1.085254 2.125796 4.475725 3.903578 4.937001 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288763 4.841722 2.741825 2.737994 2.161346 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945130 6.153844 5.890045 4.632145 3.404443 41 H 4.471618 3.735334 4.030225 2.674308 2.145395 42 H 2.759440 4.155591 6.491566 6.216420 7.363220 43 H 3.069496 4.100691 6.082486 6.126109 7.404705 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246251 13.629264 12.750256 11.375219 33 H 11.061277 12.185220 12.180844 11.044581 9.796900 34 H 7.023955 8.288275 8.698326 7.945555 6.617002 35 H 8.030816 8.852005 8.650775 7.577645 6.605729 36 H 6.242938 7.309326 7.307134 6.232011 4.945363 37 H 2.926787 4.257243 5.286564 5.303301 4.303146 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608564 9.725880 9.766387 8.692751 7.427746 43 H 8.476836 9.696905 9.971577 9.082860 7.770757 31 32 33 34 35 31 C 0.000000 32 H 15.040163 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.087989 5.528092 6.065102 0.000000 35 H 9.758339 8.079706 7.050440 4.189701 0.000000 36 H 8.624445 6.893183 4.890312 3.982094 5.084008 37 H 6.627246 9.743401 9.777980 5.035204 7.434790 38 H 4.584661 11.783581 11.266717 6.958221 8.471123 39 H 2.673483 14.059860 13.158238 9.092035 9.804590 40 H 2.675253 13.221491 11.231828 8.530800 7.677461 41 H 4.599849 10.745022 8.923157 6.177811 5.855959 42 H 11.072875 5.192953 2.573867 4.775425 6.225506 43 H 11.332254 4.806735 3.537302 4.764078 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584400 2.284651 0.000000 39 H 8.301343 4.713440 2.456809 0.000000 40 H 6.560943 6.321019 4.954261 4.298536 0.000000 41 H 4.160463 4.771174 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826216 10.684101 8.967528 43 H 3.207759 6.965528 8.488094 10.552124 9.535289 41 42 43 41 H 0.000000 42 H 6.627403 0.000000 43 H 7.165615 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237906 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9899655136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9558819835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000040 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3091. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 926 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3091. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2498 2426. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001211 -0.000000263 0.000000135 2 9 -0.000000303 -0.000001858 0.000000005 3 9 -0.000001111 0.000000719 -0.000000213 4 8 0.000001047 0.000000358 0.000000133 5 1 0.000001061 0.000000431 0.000000168 6 7 -0.000000055 0.000001247 -0.000000038 7 7 0.000000700 0.000000846 -0.000000029 8 7 0.000000272 0.000001254 0.000000080 9 7 0.000000136 0.000000015 0.000000032 10 7 -0.000000760 -0.000000821 -0.000000036 11 6 0.000000669 0.000000805 0.000000050 12 6 -0.000000314 0.000001421 -0.000000153 13 6 0.000000094 0.000001327 -0.000000006 14 6 0.000000106 0.000000540 -0.000000016 15 6 -0.000000001 -0.000000037 -0.000000021 16 6 -0.000000194 -0.000000663 0.000000038 17 6 -0.000000339 -0.000001453 0.000000030 18 6 -0.000001126 -0.000000736 -0.000000106 19 6 -0.000001626 -0.000000679 -0.000000087 20 6 -0.000001012 0.000000148 -0.000000137 21 6 0.000000024 0.000000481 -0.000000104 22 6 0.000000240 0.000000149 0.000000056 23 6 0.000001065 -0.000000436 0.000000092 24 6 0.000000509 -0.000000267 0.000000112 25 6 0.000000194 -0.000000404 0.000000016 26 6 0.000000661 -0.000000603 0.000000107 27 6 0.000000408 -0.000000733 0.000000054 28 6 -0.000000283 -0.000000578 0.000000005 29 6 -0.000000730 -0.000000395 -0.000000088 30 6 -0.000000501 -0.000000270 -0.000000025 31 6 -0.000000574 -0.000000719 -0.000000110 32 1 0.000000942 0.000000665 0.000000116 33 1 -0.000000707 0.000001675 -0.000000118 34 1 0.000000545 -0.000000788 0.000000038 35 1 -0.000001519 -0.000001539 -0.000000154 36 1 -0.000000388 0.000000766 -0.000000053 37 1 0.000001539 -0.000000724 0.000000220 38 1 0.000001196 -0.000000668 0.000000186 39 1 0.000000742 -0.000000884 0.000000121 40 1 -0.000001262 -0.000000327 -0.000000149 41 1 -0.000000810 -0.000000122 -0.000000093 42 1 -0.000000324 0.000001489 -0.000000073 43 1 0.000000577 0.000001631 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000047 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 20 79 DE= -1.32D-11 DEPred=-2.88D-11 R= 4.58D-01 Trust test= 4.58D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00232 0.00404 0.00885 0.01015 Eigenvalues --- 0.01337 0.01560 0.01567 0.01642 0.01822 Eigenvalues --- 0.01858 0.01936 0.02018 0.02061 0.02095 Eigenvalues --- 0.02111 0.02151 0.02163 0.02196 0.02209 Eigenvalues --- 0.02212 0.02242 0.02260 0.02340 0.02378 Eigenvalues --- 0.02449 0.02521 0.02543 0.02611 0.02859 Eigenvalues --- 0.03090 0.03672 0.04497 0.05256 0.05426 Eigenvalues --- 0.05722 0.05855 0.06461 0.06535 0.07324 Eigenvalues --- 0.08038 0.08795 0.09238 0.10563 0.11972 Eigenvalues --- 0.12832 0.14597 0.15825 0.15851 0.15967 Eigenvalues --- 0.15998 0.16003 0.16009 0.16018 0.16123 Eigenvalues --- 0.16804 0.17313 0.18854 0.20437 0.21427 Eigenvalues --- 0.22010 0.22467 0.22737 0.22926 0.23718 Eigenvalues --- 0.23879 0.24261 0.24445 0.24612 0.24946 Eigenvalues --- 0.24994 0.25354 0.25977 0.26963 0.27719 Eigenvalues --- 0.29686 0.29980 0.31139 0.31630 0.33186 Eigenvalues --- 0.33290 0.33753 0.34354 0.34815 0.34960 Eigenvalues --- 0.35068 0.35250 0.35312 0.35363 0.35403 Eigenvalues --- 0.35428 0.35510 0.35665 0.35795 0.35980 Eigenvalues --- 0.36057 0.36584 0.37059 0.40269 0.42065 Eigenvalues --- 0.42524 0.44049 0.45499 0.45811 0.46527 Eigenvalues --- 0.46715 0.47463 0.48145 0.49101 0.50092 Eigenvalues --- 0.50392 0.51328 0.52138 0.53709 0.54116 Eigenvalues --- 0.54280 0.56767 0.57578 0.58875 0.60363 Eigenvalues --- 0.64506 0.67429 1.28440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.43493506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09136129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 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R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 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0.00002 0.00002 -2.00776 D59 -0.21184 -0.00000 0.00000 0.00001 0.00001 -0.21183 D60 -2.55728 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00001 -0.00001 -0.05911 D63 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82558 D68 0.51322 0.00000 0.00000 0.00001 0.00001 0.51323 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 -0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 -0.00000 0.00000 -0.00001 -0.00001 -0.25979 D75 -0.08777 -0.00000 0.00000 -0.00003 -0.00003 -0.08780 D76 3.03934 -0.00000 0.00000 -0.00003 -0.00003 3.03932 D77 1.24047 -0.00000 0.00000 -0.00003 -0.00003 1.24045 D78 -1.91560 -0.00000 0.00000 -0.00003 -0.00003 -1.91563 D79 -2.70081 -0.00000 0.00000 -0.00002 -0.00002 -2.70083 D80 0.42631 -0.00000 0.00000 -0.00003 -0.00003 0.42628 D81 0.00953 0.00000 0.00000 0.00000 0.00000 0.00954 D82 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D83 -3.11980 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D85 -2.95314 0.00000 0.00000 -0.00000 -0.00000 -2.95314 D86 0.18918 -0.00000 0.00000 -0.00000 -0.00000 0.18918 D87 0.19993 -0.00000 0.00000 -0.00000 -0.00000 0.19993 D88 -2.94094 -0.00000 0.00000 -0.00000 -0.00000 -2.94094 D89 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02304 -0.00000 0.00000 -0.00000 -0.00000 0.02304 D91 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D95 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.740725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669535 5.269938 7.278482 2 9 0 -1.115094 8.032185 3.889949 3 9 0 3.891398 9.710679 3.949310 4 8 0 3.114489 5.648251 4.846613 5 1 0 3.310397 5.419889 3.916277 6 7 0 5.280791 7.424236 0.936323 7 7 0 4.419063 6.009501 2.463442 8 7 0 4.982855 7.078441 3.075656 9 7 0 2.048234 7.513496 8.466226 10 7 0 -0.476334 9.384206 15.405909 11 6 0 4.621285 6.267860 1.183431 12 6 0 5.485266 7.908088 2.148365 13 6 0 4.947654 7.189135 4.523474 14 6 0 3.542152 6.942831 5.040571 15 6 0 2.431912 8.037996 4.930409 16 6 0 1.069210 7.566253 4.581800 17 6 0 0.118705 8.445165 4.213969 18 6 0 0.358894 9.865666 4.401128 19 6 0 1.646211 10.254502 4.347262 20 6 0 2.668999 9.406419 4.438394 21 6 0 3.080872 7.565705 6.292464 22 6 0 2.302056 6.892515 7.351517 23 6 0 1.021357 5.485244 8.851880 24 6 0 1.322207 6.728954 9.333535 25 6 0 0.937311 7.281653 10.646636 26 6 0 0.398982 6.469724 11.652097 27 6 0 0.031711 7.005746 12.875779 28 6 0 0.204939 8.373569 13.114550 29 6 0 0.748821 9.193457 12.120346 30 6 0 1.110801 8.647278 10.898946 31 6 0 -0.171887 8.933107 14.382051 32 1 0 4.280394 5.596804 0.408744 33 1 0 5.976172 8.836695 2.397685 34 1 0 0.844812 6.509509 4.642383 35 1 0 -0.460555 10.489134 4.752859 36 1 0 3.714591 8.343878 6.705533 37 1 0 0.453287 4.697141 9.323774 38 1 0 0.273868 5.404867 11.488621 39 1 0 -0.383093 6.370466 13.650086 40 1 0 0.883721 10.252680 12.308069 41 1 0 1.533066 9.275190 10.123562 42 1 0 5.318204 8.173779 4.796103 43 1 0 5.597742 6.424166 4.956791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183273 0.000000 3 F 5.978314 5.280703 0.000000 4 O 2.853945 4.948507 4.232263 0.000000 5 H 3.744240 5.139042 4.330072 0.977780 0.000000 6 N 7.609544 7.071129 4.029433 4.810131 4.096339 7 N 5.593878 6.062431 4.023053 2.740788 1.920290 8 N 5.649116 6.225567 2.980474 2.944914 2.500910 9 N 2.566653 5.587307 5.350457 4.209233 5.165102 10 N 9.358794 11.612636 12.265289 11.762232 12.730545 11 C 6.845314 6.583626 4.476139 4.009146 3.147369 12 C 6.916483 6.827391 3.005521 4.243582 3.747893 13 C 4.692489 6.153779 2.793478 2.416451 2.485866 14 C 3.363556 4.919407 2.995631 1.377117 1.907118 15 C 3.709018 3.696463 2.427039 2.486728 2.941885 16 C 3.592429 2.338148 3.600465 2.816385 3.173755 17 C 4.677433 1.340821 3.988080 4.147009 4.407700 18 C 5.578321 2.407405 3.564652 5.057504 5.358301 19 C 5.782601 3.573882 2.344135 4.860322 5.131154 20 C 5.116200 4.063087 1.351309 3.806432 4.071414 21 C 2.869609 4.857553 3.278450 2.401717 3.209902 22 C 1.743036 4.995820 4.695004 2.912522 3.871208 23 C 1.715247 5.972612 7.080016 4.522161 5.440969 24 C 2.544133 6.105038 6.669431 4.951027 5.917199 25 C 3.990941 7.101302 7.712390 6.406900 7.375326 26 C 4.709809 8.061306 9.057244 7.373155 8.331950 27 C 6.084836 9.116681 10.094339 8.707113 9.671473 28 C 6.770322 9.324822 9.968924 9.178868 10.147724 29 C 6.299633 8.518344 8.769786 8.430425 9.386599 30 C 4.982607 7.379633 7.560421 7.045542 8.000745 31 C 8.201850 10.572867 11.223056 10.607315 11.575899 32 H 7.356407 6.867399 5.441589 4.588753 3.643485 33 H 7.422335 7.291100 2.741838 4.934840 4.592062 34 H 3.027494 2.593440 4.473201 2.436167 2.791704 35 H 6.177060 2.685077 4.493459 6.018627 6.373162 36 H 3.736259 5.599154 3.081585 3.328980 4.061161 37 H 2.447565 6.565729 8.114248 5.294486 6.158447 38 H 4.437495 8.159157 9.405729 7.228045 8.158500 39 H 6.783936 9.927609 11.114555 9.500306 10.454305 40 H 7.123340 8.932559 8.899929 9.047122 9.983326 41 H 4.914789 6.885910 6.623652 6.595588 7.520149 42 H 5.282734 6.498345 2.261613 3.352193 3.519842 43 H 4.706730 6.984701 3.837681 2.603983 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626934 6.153009 0.000000 10 N 15.695697 14.242928 13.680439 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426477 12 C 1.320973 2.200158 1.341864 7.203073 14.611026 13 C 3.610250 2.432011 1.452469 4.904808 12.355783 14 C 4.483244 2.877790 2.440268 3.780550 11.381949 15 C 4.944243 3.761581 3.296690 3.595040 10.954737 16 C 5.571992 4.258220 4.221735 4.006250 11.083997 17 C 6.199387 5.243080 5.179155 4.761595 11.247017 18 C 6.495424 5.925337 5.559363 4.991152 11.046928 19 C 5.731935 5.409022 4.778863 4.963930 11.294082 20 C 4.797396 4.301420 3.553936 4.493544 11.409645 21 C 5.792056 4.344414 3.768662 2.407137 9.950655 22 C 7.092976 5.399510 5.050172 1.301007 8.877004 23 C 9.195571 7.254749 7.183070 2.305865 7.771762 24 C 9.309511 7.570093 7.258343 1.376535 6.867229 25 C 10.638437 8.983631 8.586469 2.458066 5.391642 26 C 11.814016 10.040131 9.743601 3.736210 4.832338 27 C 13.049084 11.342756 10.980051 4.875277 3.509521 28 C 13.227801 11.695886 11.193088 5.073891 2.595351 29 C 12.196364 10.810368 10.208171 4.226504 3.511739 30 C 10.869154 9.437171 8.868929 2.842950 4.834747 31 C 14.587529 13.102578 12.563666 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182887 33 H 2.148062 3.228303 2.130206 7.348928 14.530949 34 H 5.852309 4.215811 4.461134 4.132553 11.218859 35 H 7.544708 7.008511 6.639017 5.379362 10.710209 36 H 6.048348 4.892947 4.047941 2.562483 9.713016 37 H 10.054412 8.032050 8.076296 3.348298 7.734671 38 H 11.853191 9.949979 9.785366 4.090179 5.634100 39 H 13.958144 12.179162 11.879107 5.838687 3.489160 40 H 12.516027 11.288042 10.588491 4.859936 3.492936 41 H 10.093406 8.813124 8.148603 2.472999 5.652677 42 H 3.932063 3.306639 2.066921 4.959685 12.149476 43 H 4.155089 2.788910 2.084426 5.108991 12.443484 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615560 1.517726 0.000000 15 C 4.686852 4.132749 2.686097 1.563380 0.000000 16 C 5.084484 5.053713 3.897172 2.591248 1.483586 17 C 5.847910 5.775392 4.999215 3.828873 2.455606 18 C 6.439392 5.931842 5.313709 4.368637 2.813880 19 C 5.895270 5.007909 4.508552 3.878457 2.422866 20 C 4.925115 3.926906 3.180542 2.682215 1.473387 21 C 5.491766 4.803321 2.599232 1.472408 1.580950 22 C 6.619237 6.183608 3.883941 2.623135 2.681558 23 C 8.507472 8.410337 6.087212 4.796357 4.887141 24 C 8.804586 8.387377 6.040888 4.837710 4.725734 25 C 10.205473 9.659033 7.320145 6.190957 5.956605 26 C 11.289887 10.874746 8.486768 7.335912 7.195371 27 C 12.582514 12.067845 9.693355 8.585897 8.363935 28 C 12.895337 12.180137 9.884473 8.852860 8.488356 29 C 11.965418 11.114248 8.908422 7.936701 7.474161 30 C 10.600772 9.810964 7.582497 6.567888 6.143288 31 C 14.292712 13.517290 11.244674 10.247855 9.844518 32 H 1.080122 3.133693 4.462259 4.879612 5.460930 33 H 3.147863 1.079565 2.879458 4.061530 4.428813 34 H 5.126840 5.450685 4.160450 2.760790 2.222188 35 H 7.509000 6.985555 6.339663 5.355437 3.795519 36 H 5.968714 4.908460 2.759575 2.182834 2.211310 37 H 9.279254 9.333675 7.032230 5.738470 5.863269 38 H 11.217920 10.984770 8.575614 7.390829 7.389227 39 H 13.433980 13.003519 10.601044 9.479393 9.313307 40 H 12.393779 11.396970 9.300580 8.416584 7.856945 41 H 9.925073 9.005145 6.882734 5.942484 5.413633 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900788 3.178354 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723981 4.034370 3.615479 2.644890 22 C 3.105667 4.125767 4.617392 4.556165 3.865313 23 C 4.750418 5.575494 6.279821 6.589981 6.129371 24 C 4.831570 5.532067 5.924153 6.115341 5.739780 25 C 6.072943 6.588102 6.783662 7.001606 6.786431 26 C 7.186145 7.701082 8.006908 8.321102 8.112623 27 C 8.377390 8.781028 8.950190 9.268043 9.160130 28 C 8.614322 8.901287 8.841594 9.081878 9.078218 29 C 7.718816 7.966668 7.758238 7.896326 7.921163 30 C 6.409109 6.761215 6.653681 6.767155 6.689021 31 C 9.972639 10.183930 10.038438 10.283412 10.352341 32 H 5.621817 6.317639 7.038500 6.644170 5.774759 33 H 5.519299 6.145088 6.051973 4.955763 3.927655 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088082 2.158246 3.326450 36 H 3.480371 4.375905 4.345898 3.672890 2.713332 37 H 5.576512 6.345844 7.138278 7.554667 7.138180 38 H 7.280682 7.885940 8.374874 8.740783 8.453092 39 H 9.261366 9.674528 9.915150 10.283304 10.167966 40 H 8.182086 8.328675 7.933785 7.997240 8.113887 41 H 5.817797 6.132916 5.871423 5.859821 5.799026 42 H 4.297553 5.239019 5.254830 4.244337 2.943746 43 H 4.685359 5.886941 6.292712 5.536930 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213379 4.271898 2.796292 29 C 6.484771 5.518026 4.950555 3.764155 2.421228 30 C 5.125491 4.133102 3.767883 2.484989 1.399533 31 C 8.825625 7.727407 6.625284 5.707725 4.232133 32 H 6.319303 7.334493 9.050984 9.470192 10.900887 33 H 5.016720 6.466793 8.799946 8.614406 9.790478 34 H 2.972926 3.099946 4.335914 4.720485 6.054405 35 H 4.843401 5.226922 6.636035 6.188683 6.854092 36 H 1.085254 2.125795 4.475724 3.903572 4.936993 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288763 4.841722 2.741825 2.737994 2.161347 39 H 8.219626 6.866916 5.077291 4.655015 3.405061 40 H 6.945129 6.153844 5.890046 4.632145 3.404443 41 H 4.471617 3.735334 4.030225 2.674308 2.145395 42 H 2.759438 4.155589 6.491567 6.216414 7.363208 43 H 3.069490 4.100684 6.082482 6.126091 7.404677 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926455 13.246259 13.629279 12.750277 11.375238 33 H 11.061272 12.185214 12.180838 11.044574 9.796895 34 H 7.023990 8.288317 8.698378 7.945611 6.617053 35 H 8.030812 8.852013 8.650801 7.577680 6.605753 36 H 6.242933 7.309318 7.307122 6.231997 4.945350 37 H 2.926787 4.257243 5.286566 5.303302 4.303147 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608553 9.725866 9.766368 8.692729 7.427727 43 H 8.476810 9.696871 9.971536 9.082816 7.770719 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469705 4.162744 0.000000 34 H 10.088045 5.528106 6.065090 0.000000 35 H 9.758375 8.079780 7.050451 4.189703 0.000000 36 H 8.624432 6.893192 4.890314 3.982101 5.083985 37 H 6.627248 9.743403 9.777979 5.035215 7.434753 38 H 4.584661 11.783580 11.266713 6.958246 8.471106 39 H 2.673483 14.059865 13.158232 9.092073 9.804595 40 H 2.675253 13.221517 11.231820 8.530861 7.677512 41 H 4.599849 10.745047 8.923153 6.177865 5.855992 42 H 11.072853 5.192954 2.573867 4.775422 6.225495 43 H 11.332208 4.806731 3.537306 4.764083 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584397 2.284651 0.000000 39 H 8.301336 4.713440 2.456809 0.000000 40 H 6.560927 6.321020 4.954261 4.298536 0.000000 41 H 4.160447 4.771175 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826210 10.684088 8.967502 43 H 3.207749 6.965528 8.488074 10.552092 9.535240 41 42 43 41 H 0.000000 42 H 6.627382 0.000000 43 H 7.165575 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887187020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546352053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000038 0.000015 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3455 1168. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2149 1829. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001292 -0.000000249 0.000000218 2 9 -0.000000182 -0.000001866 0.000000078 3 9 -0.000001283 0.000000673 -0.000000062 4 8 0.000000939 0.000000307 0.000000073 5 1 0.000001053 0.000000413 0.000000137 6 7 -0.000000062 0.000001325 -0.000000085 7 7 0.000000761 0.000001058 0.000000184 8 7 0.000000231 0.000001097 -0.000000152 9 7 -0.000000036 0.000000108 -0.000000058 10 7 -0.000000851 -0.000000803 -0.000000190 11 6 0.000000461 0.000000929 0.000000060 12 6 -0.000000154 0.000001256 0.000000096 13 6 0.000000351 0.000001294 -0.000000154 14 6 0.000000351 0.000000334 0.000000065 15 6 -0.000000253 0.000000414 -0.000000075 16 6 0.000000052 -0.000000825 0.000000083 17 6 -0.000000821 -0.000001164 -0.000000093 18 6 -0.000001214 -0.000001275 -0.000000168 19 6 -0.000000973 -0.000000435 -0.000000174 20 6 -0.000001108 0.000000217 -0.000000254 21 6 0.000000003 0.000000437 0.000000051 22 6 0.000000390 0.000000027 0.000000066 23 6 0.000001191 -0.000000457 0.000000186 24 6 0.000000443 -0.000000345 0.000000052 25 6 0.000000271 -0.000000379 0.000000043 26 6 0.000000718 -0.000000604 0.000000095 27 6 0.000000401 -0.000000887 0.000000041 28 6 -0.000000320 -0.000000703 -0.000000128 29 6 -0.000000725 -0.000000279 -0.000000234 30 6 -0.000000468 -0.000000330 -0.000000110 31 6 -0.000000611 -0.000000588 0.000000350 32 1 0.000000819 0.000000690 0.000000038 33 1 -0.000000680 0.000001634 -0.000000174 34 1 0.000000487 -0.000000911 0.000000159 35 1 -0.000001634 -0.000001425 -0.000000151 36 1 -0.000000386 0.000000790 -0.000000083 37 1 0.000001545 -0.000000707 0.000000200 38 1 0.000001251 -0.000000682 0.000000195 39 1 0.000000747 -0.000000872 0.000000160 40 1 -0.000001349 -0.000000242 -0.000000143 41 1 -0.000000841 -0.000000104 -0.000000100 42 1 -0.000000335 0.000001478 -0.000000081 43 1 0.000000528 0.000001651 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000689 RMS 0.000000143 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 20 80 DE= 2.73D-11 DEPred=-1.74D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00211 0.00312 0.00864 0.01019 Eigenvalues --- 0.01336 0.01558 0.01572 0.01628 0.01825 Eigenvalues --- 0.01858 0.01941 0.02033 0.02062 0.02097 Eigenvalues --- 0.02113 0.02151 0.02163 0.02196 0.02209 Eigenvalues --- 0.02212 0.02244 0.02254 0.02341 0.02379 Eigenvalues --- 0.02452 0.02521 0.02543 0.02607 0.02920 Eigenvalues --- 0.03170 0.03676 0.04494 0.05242 0.05424 Eigenvalues --- 0.05716 0.05863 0.06464 0.06533 0.07380 Eigenvalues --- 0.08052 0.08763 0.09249 0.10525 0.11954 Eigenvalues --- 0.12818 0.14638 0.15806 0.15856 0.15968 Eigenvalues --- 0.15997 0.16003 0.16010 0.16019 0.16124 Eigenvalues --- 0.16771 0.17333 0.18878 0.20426 0.21581 Eigenvalues --- 0.22012 0.22416 0.22670 0.22918 0.23699 Eigenvalues --- 0.23877 0.24248 0.24463 0.24607 0.24942 Eigenvalues --- 0.24998 0.25368 0.25980 0.27070 0.27779 Eigenvalues --- 0.29675 0.30028 0.31206 0.31667 0.33232 Eigenvalues --- 0.33392 0.33740 0.34356 0.34786 0.34967 Eigenvalues --- 0.35069 0.35249 0.35311 0.35368 0.35405 Eigenvalues --- 0.35428 0.35518 0.35663 0.35795 0.35981 Eigenvalues --- 0.36067 0.36556 0.37120 0.40265 0.42069 Eigenvalues --- 0.42526 0.44072 0.45796 0.46106 0.46377 Eigenvalues --- 0.46601 0.47503 0.48153 0.49333 0.50069 Eigenvalues --- 0.50374 0.51443 0.52055 0.53496 0.54183 Eigenvalues --- 0.54245 0.56829 0.57668 0.58947 0.60386 Eigenvalues --- 0.64494 0.67346 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.56222887D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24748 0.75252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 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0.00101 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.678669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669571 5.269920 7.278498 2 9 0 -1.115083 8.032194 3.889970 3 9 0 3.891419 9.710673 3.949335 4 8 0 3.114490 5.648245 4.846611 5 1 0 3.310383 5.419890 3.916271 6 7 0 5.280760 7.424255 0.936311 7 7 0 4.419028 6.009515 2.463425 8 7 0 4.982844 7.078440 3.075644 9 7 0 2.048249 7.513489 8.466231 10 7 0 -0.476388 9.384226 15.405881 11 6 0 4.621239 6.267886 1.183414 12 6 0 5.485256 7.908090 2.148356 13 6 0 4.947660 7.189120 4.523463 14 6 0 3.542161 6.942821 5.040573 15 6 0 2.431925 8.037994 4.930424 16 6 0 1.069220 7.566256 4.581821 17 6 0 0.118719 8.445171 4.213986 18 6 0 0.358914 9.865671 4.401139 19 6 0 1.646233 10.254503 4.347273 20 6 0 2.669017 9.406416 4.438411 21 6 0 3.080894 7.565693 6.292471 22 6 0 2.302080 6.892503 7.351526 23 6 0 1.021387 5.485230 8.851893 24 6 0 1.322224 6.728945 9.333542 25 6 0 0.937316 7.281650 10.646636 26 6 0 0.398996 6.469722 11.652102 27 6 0 0.031710 7.005750 12.875777 28 6 0 0.204915 8.373578 13.114536 29 6 0 0.748788 9.193465 12.120328 30 6 0 1.110783 8.647281 10.898934 31 6 0 -0.171928 8.933122 14.382030 32 1 0 4.280328 5.596843 0.408724 33 1 0 5.976178 8.836687 2.397681 34 1 0 0.844816 6.509513 4.642411 35 1 0 -0.460533 10.489144 4.752866 36 1 0 3.714619 8.343861 6.705538 37 1 0 0.453320 4.697126 9.323790 38 1 0 0.273901 5.404862 11.488636 39 1 0 -0.383087 6.370470 13.650089 40 1 0 0.883670 10.252692 12.308041 41 1 0 1.533041 9.275192 10.123547 42 1 0 5.318221 8.173757 4.796099 43 1 0 5.597746 6.424140 4.956766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183297 0.000000 3 F 5.978312 5.280708 0.000000 4 O 2.853944 4.948500 4.232262 0.000000 5 H 3.744239 5.139025 4.330071 0.977780 0.000000 6 N 7.609545 7.071103 4.029428 4.810133 4.096343 7 N 5.593876 6.062396 4.023042 2.740787 1.920290 8 N 5.649115 6.225550 2.980468 2.944915 2.500913 9 N 2.566653 5.587296 5.350443 4.209234 5.165102 10 N 9.358794 11.612585 12.265267 11.762234 12.730544 11 C 6.845314 6.583586 4.476130 4.009147 3.147371 12 C 6.916484 6.827378 3.005519 4.243584 3.747897 13 C 4.692484 6.153774 2.793474 2.416450 2.485866 14 C 3.363554 4.919404 2.995627 1.377117 1.907117 15 C 3.709025 3.696463 2.427038 2.486728 2.941881 16 C 3.592443 2.338147 3.600468 2.816381 3.173745 17 C 4.677456 1.340821 3.988083 4.147005 4.407685 18 C 5.578346 2.407404 3.564653 5.057502 5.358287 19 C 5.782620 3.573884 2.344135 4.860322 5.131145 20 C 5.116208 4.063087 1.351309 3.806431 4.071409 21 C 2.869608 4.857556 3.278442 2.401717 3.209901 22 C 1.743036 4.995825 4.694996 2.912522 3.871207 23 C 1.715247 5.972621 7.080009 4.522161 5.440969 24 C 2.544133 6.105030 6.669419 4.951028 5.917198 25 C 3.990941 7.101281 7.712374 6.406902 7.375325 26 C 4.709809 8.061293 9.057229 7.373157 8.331951 27 C 6.084836 9.116658 10.094322 8.707116 9.671474 28 C 6.770322 9.324782 9.968904 9.178870 10.147724 29 C 6.299632 8.518295 8.769764 8.430426 9.386597 30 C 4.982607 7.379592 7.560401 7.045543 8.000743 31 C 8.201850 10.572820 11.223034 10.607317 11.575898 32 H 7.356407 6.867348 5.441578 4.588754 3.643486 33 H 7.422336 7.291099 2.741843 4.934843 4.592067 34 H 3.027502 2.593439 4.473205 2.436164 2.791698 35 H 6.177091 2.685075 4.493459 6.018627 6.373150 36 H 3.736257 5.599158 3.081572 3.328980 4.061161 37 H 2.447566 6.565741 8.114243 5.294486 6.158446 38 H 4.437496 8.159159 9.405717 7.228048 8.158503 39 H 6.783936 9.927591 11.114539 9.500309 10.454307 40 H 7.123339 8.932499 8.899905 9.047123 9.983323 41 H 4.914788 6.885861 6.623631 6.595587 7.520145 42 H 5.282729 6.498346 2.261610 3.352193 3.519843 43 H 4.706721 6.984695 3.837677 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626931 6.153010 0.000000 10 N 15.695691 14.242927 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823760 15.426469 12 C 1.320973 2.200158 1.341864 7.203074 14.611029 13 C 3.610250 2.432011 1.452469 4.904815 12.355801 14 C 4.483243 2.877786 2.440267 3.780551 11.381951 15 C 4.944236 3.761568 3.296686 3.595030 10.954718 16 C 5.571981 4.258199 4.221727 4.006236 11.083962 17 C 6.199362 5.243048 5.179140 4.761586 11.246977 18 C 6.495392 5.925302 5.559345 4.991151 11.046894 19 C 5.731907 5.408993 4.778848 4.963929 11.294057 20 C 4.797381 4.301400 3.553927 4.493535 11.409622 21 C 5.792052 4.344409 3.768661 2.407137 9.950656 22 C 7.092974 5.399507 5.050172 1.301007 8.877004 23 C 9.195570 7.254748 7.183071 2.305865 7.771761 24 C 9.309508 7.570091 7.258344 1.376535 6.867229 25 C 10.638433 8.983629 8.586472 2.458066 5.391642 26 C 11.814014 10.040132 9.743604 3.736209 4.832338 27 C 13.049082 11.342757 10.980055 4.875277 3.509521 28 C 13.227796 11.695885 11.193093 5.073892 2.595351 29 C 12.196356 10.810364 10.208176 4.226505 3.511739 30 C 10.869147 9.437167 8.868933 2.842951 4.834747 31 C 14.587524 13.102576 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182872 33 H 2.148062 3.228302 2.130206 7.348931 14.530957 34 H 5.852309 4.215800 4.461133 4.132531 11.218817 35 H 7.544673 7.008476 6.639000 5.379367 10.710174 36 H 6.048343 4.892943 4.047939 2.562488 9.713026 37 H 10.054412 8.032049 8.076296 3.348298 7.734669 38 H 11.853192 9.949981 9.785368 4.090178 5.634100 39 H 13.958143 12.179165 11.879112 5.838687 3.489160 40 H 12.516018 11.288037 10.588496 4.859937 3.492936 41 H 10.093397 8.813117 8.148606 2.473001 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149494 43 H 4.155090 2.788914 2.084426 5.109007 12.443522 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061726 3.615561 1.517726 0.000000 15 C 4.686839 4.132748 2.686099 1.563381 0.000000 16 C 5.084463 5.053709 3.897169 2.591247 1.483585 17 C 5.847873 5.775380 4.999211 3.828872 2.455605 18 C 6.439350 5.931825 5.313707 4.368637 2.813880 19 C 5.895234 5.007893 4.508552 3.878459 2.422868 20 C 4.925093 3.926899 3.180542 2.682215 1.473387 21 C 5.491760 4.803320 2.599233 1.472408 1.580950 22 C 6.619233 6.183608 3.883943 2.623135 2.681557 23 C 8.507470 8.410338 6.087213 4.796356 4.887140 24 C 8.804581 8.387378 6.040894 4.837710 4.725727 25 C 10.205468 9.659035 7.320155 6.190958 5.956593 26 C 11.289885 10.874748 8.486776 7.335913 7.195362 27 C 12.582511 12.067848 9.693366 8.585898 8.363923 28 C 12.895330 12.180139 9.884488 8.852862 8.488338 29 C 11.965407 11.114249 8.908438 7.936703 7.474141 30 C 10.600762 9.810965 7.582512 6.567890 6.143270 31 C 14.292704 13.517293 11.244690 10.247857 9.844499 32 H 1.080122 3.133693 4.462259 4.879608 5.460914 33 H 3.147863 1.079564 2.879458 4.061533 4.428818 34 H 5.126832 5.450689 4.160449 2.760789 2.222187 35 H 7.508956 6.985537 6.339664 5.355440 3.795520 36 H 5.968709 4.908458 2.759577 2.182833 2.211310 37 H 9.279253 9.333676 7.032229 5.738469 5.863270 38 H 11.217921 10.984771 8.575618 7.390829 7.389222 39 H 13.433978 13.003522 10.601054 9.479394 9.313296 40 H 12.393766 11.396972 9.300599 8.416586 7.856922 41 H 9.925060 9.005145 6.882750 5.942486 5.413611 42 H 4.143624 2.666275 1.086811 2.174709 2.892608 43 H 3.900791 3.178353 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723985 4.034379 3.615488 2.644890 22 C 3.105665 4.125773 4.617403 4.556174 3.865313 23 C 4.750418 5.575504 6.279837 6.589992 6.129373 24 C 4.831558 5.532062 5.924155 6.115343 5.739774 25 C 6.072923 6.588086 6.783653 7.001599 6.786419 26 C 7.186130 7.701073 8.006906 8.321099 8.112614 27 C 8.377369 8.781010 8.950179 9.268035 9.160117 28 C 8.614292 8.901256 8.841570 9.081860 9.078200 29 C 7.718781 7.966629 7.758205 7.896302 7.921141 30 C 6.409077 6.761181 6.653655 6.767136 6.689002 31 C 9.972606 10.183894 10.038408 10.283390 10.352321 32 H 5.621791 6.317593 7.038449 6.644127 5.774733 33 H 5.519303 6.145086 6.051968 4.955759 3.927657 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375911 4.345908 3.672899 2.713333 37 H 5.576514 6.345856 7.138295 7.554680 7.138182 38 H 7.280677 7.885943 8.374883 8.740788 8.453088 39 H 9.261349 9.674514 9.915144 10.283299 10.167955 40 H 8.182045 8.328626 7.933742 7.997208 8.113861 41 H 5.817759 6.132875 5.871388 5.859795 5.799003 42 H 4.297555 5.239022 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950554 3.764155 2.421228 30 C 5.125492 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707725 4.232133 32 H 6.319295 7.334487 9.050981 9.470185 10.900878 33 H 5.016721 6.466795 8.799947 8.614408 9.790482 34 H 2.972921 3.099936 4.335905 4.720464 6.054377 35 H 4.843414 5.226939 6.636058 6.188692 6.854088 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288762 4.841721 2.741826 2.737994 2.161346 39 H 8.219626 6.866915 5.077291 4.655015 3.405061 40 H 6.945131 6.153844 5.890044 4.632145 3.404443 41 H 4.471619 3.735335 4.030224 2.674308 2.145395 42 H 2.759440 4.155590 6.491566 6.216419 7.363217 43 H 3.069495 4.100690 6.082485 6.126105 7.404698 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246252 13.629267 12.750260 11.375223 33 H 11.061275 12.185218 12.180843 11.044581 9.796900 34 H 7.023967 8.288288 8.698340 7.945569 6.617014 35 H 8.030815 8.852007 8.650778 7.577647 6.605728 36 H 6.242936 7.309323 7.307131 6.232008 4.945361 37 H 2.926788 4.257243 5.286564 5.303300 4.303145 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608559 9.725875 9.766383 8.692747 7.427742 43 H 8.476828 9.696895 9.971567 9.082851 7.770750 31 32 33 34 35 31 C 0.000000 32 H 15.040167 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.088005 5.528093 6.065099 0.000000 35 H 9.758345 8.079724 7.050445 4.189701 0.000000 36 H 8.624442 6.893185 4.890313 3.982096 5.084000 37 H 6.627246 9.743402 9.777981 5.035208 7.434779 38 H 4.584661 11.783581 11.266715 6.958233 8.471122 39 H 2.673483 14.059861 13.158236 9.092048 9.804593 40 H 2.675253 13.221496 11.231828 8.530814 7.677465 41 H 4.599849 10.745027 8.923159 6.177822 5.855957 42 H 11.072870 5.192954 2.573867 4.775424 6.225503 43 H 11.332243 4.806734 3.537303 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584397 2.284653 0.000000 39 H 8.301340 4.713440 2.456809 0.000000 40 H 6.560941 6.321018 4.954261 4.298536 0.000000 41 H 4.160462 4.771173 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826211 10.684095 8.967524 43 H 3.207757 6.965528 8.488085 10.552114 9.535281 41 42 43 41 H 0.000000 42 H 6.627401 0.000000 43 H 7.165609 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237902 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896873354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9556038106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1984. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1182 223. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001206 -0.000000232 0.000000116 2 9 -0.000000336 -0.000001893 -0.000000003 3 9 -0.000001131 0.000000737 -0.000000198 4 8 0.000001024 0.000000381 0.000000156 5 1 0.000001077 0.000000392 0.000000106 6 7 -0.000000059 0.000001205 -0.000000024 7 7 0.000000731 0.000000840 0.000000002 8 7 0.000000175 0.000001228 0.000000061 9 7 0.000000100 -0.000000003 0.000000019 10 7 -0.000000755 -0.000000831 -0.000000069 11 6 0.000000697 0.000000872 0.000000041 12 6 -0.000000275 0.000001424 -0.000000166 13 6 0.000000123 0.000001292 0.000000038 14 6 0.000000164 0.000000522 0.000000032 15 6 -0.000000162 0.000000008 -0.000000022 16 6 -0.000000090 -0.000000688 0.000000039 17 6 -0.000000343 -0.000001279 0.000000039 18 6 -0.000001237 -0.000000981 -0.000000112 19 6 -0.000001536 -0.000000458 -0.000000139 20 6 -0.000000952 0.000000047 -0.000000112 21 6 0.000000039 0.000000452 -0.000000121 22 6 0.000000305 0.000000128 0.000000063 23 6 0.000001105 -0.000000449 0.000000141 24 6 0.000000493 -0.000000247 0.000000083 25 6 0.000000215 -0.000000390 0.000000033 26 6 0.000000659 -0.000000587 0.000000068 27 6 0.000000404 -0.000000781 0.000000056 28 6 -0.000000272 -0.000000611 -0.000000049 29 6 -0.000000701 -0.000000368 -0.000000125 30 6 -0.000000484 -0.000000307 -0.000000047 31 6 -0.000000607 -0.000000667 0.000000028 32 1 0.000000934 0.000000673 0.000000113 33 1 -0.000000728 0.000001681 -0.000000131 34 1 0.000000531 -0.000000803 0.000000072 35 1 -0.000001509 -0.000001519 -0.000000154 36 1 -0.000000399 0.000000778 -0.000000065 37 1 0.000001525 -0.000000729 0.000000211 38 1 0.000001187 -0.000000669 0.000000182 39 1 0.000000734 -0.000000880 0.000000138 40 1 -0.000001273 -0.000000308 -0.000000138 41 1 -0.000000823 -0.000000118 -0.000000090 42 1 -0.000000327 0.000001498 -0.000000089 43 1 0.000000573 0.000001643 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000041 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 20 81 DE= -1.18D-11 DEPred=-7.68D-11 R= 1.54D-01 Trust test= 1.54D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00195 0.00231 0.00405 0.00836 0.01030 Eigenvalues --- 0.01326 0.01515 0.01566 0.01629 0.01823 Eigenvalues --- 0.01857 0.01938 0.02000 0.02060 0.02093 Eigenvalues --- 0.02111 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02243 0.02262 0.02341 0.02374 Eigenvalues --- 0.02440 0.02520 0.02540 0.02606 0.02857 Eigenvalues --- 0.03110 0.03688 0.04464 0.05221 0.05433 Eigenvalues --- 0.05718 0.05859 0.06463 0.06520 0.07329 Eigenvalues --- 0.08026 0.08791 0.09233 0.10534 0.11886 Eigenvalues --- 0.12816 0.14583 0.15812 0.15870 0.15967 Eigenvalues --- 0.15997 0.16003 0.16012 0.16019 0.16120 Eigenvalues --- 0.16808 0.17291 0.18821 0.20430 0.21450 Eigenvalues --- 0.22020 0.22462 0.22711 0.22932 0.23711 Eigenvalues --- 0.23863 0.24298 0.24489 0.24605 0.24944 Eigenvalues --- 0.24992 0.25338 0.25977 0.26916 0.27803 Eigenvalues --- 0.29615 0.30000 0.31174 0.31648 0.33265 Eigenvalues --- 0.33338 0.33737 0.34351 0.34872 0.34938 Eigenvalues --- 0.35074 0.35254 0.35322 0.35379 0.35407 Eigenvalues --- 0.35427 0.35512 0.35668 0.35791 0.35964 Eigenvalues --- 0.36052 0.36569 0.37113 0.40313 0.42080 Eigenvalues --- 0.42528 0.44068 0.45800 0.45899 0.46515 Eigenvalues --- 0.46733 0.47460 0.48153 0.49078 0.50071 Eigenvalues --- 0.50363 0.51281 0.52208 0.53823 0.54203 Eigenvalues --- 0.54528 0.56807 0.58008 0.59094 0.60369 Eigenvalues --- 0.64507 0.67387 1.28438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.58681291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78625 0.21375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.059866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669562 5.269925 7.278493 2 9 0 -1.115085 8.032195 3.889964 3 9 0 3.891416 9.710675 3.949331 4 8 0 3.114488 5.648247 4.846611 5 1 0 3.310387 5.419889 3.916273 6 7 0 5.280765 7.424249 0.936314 7 7 0 4.419039 6.009509 2.463430 8 7 0 4.982846 7.078439 3.075647 9 7 0 2.048245 7.513491 8.466230 10 7 0 -0.476376 9.384219 15.405889 11 6 0 4.621250 6.267877 1.183419 12 6 0 5.485256 7.908089 2.148358 13 6 0 4.947658 7.189123 4.523466 14 6 0 3.542159 6.942824 5.040573 15 6 0 2.431922 8.037996 4.930420 16 6 0 1.069218 7.566257 4.581816 17 6 0 0.118716 8.445172 4.213981 18 6 0 0.358910 9.865672 4.401135 19 6 0 1.646229 10.254505 4.347270 20 6 0 2.669014 9.406417 4.438407 21 6 0 3.080889 7.565696 6.292470 22 6 0 2.302074 6.892506 7.351524 23 6 0 1.021379 5.485234 8.851889 24 6 0 1.322220 6.728948 9.333540 25 6 0 0.937315 7.281650 10.646636 26 6 0 0.398996 6.469721 11.652102 27 6 0 0.031714 7.005747 12.875779 28 6 0 0.204920 8.373575 13.114540 29 6 0 0.748792 9.193463 12.120332 30 6 0 1.110783 8.647281 10.898936 31 6 0 -0.171919 8.933117 14.382036 32 1 0 4.280345 5.596830 0.408730 33 1 0 5.976173 8.836689 2.397680 34 1 0 0.844815 6.509514 4.642405 35 1 0 -0.460537 10.489144 4.752862 36 1 0 3.714613 8.343865 6.705537 37 1 0 0.453311 4.697131 9.323785 38 1 0 0.273899 5.404861 11.488634 39 1 0 -0.383082 6.370466 13.650090 40 1 0 0.883675 10.252690 12.308046 41 1 0 1.533040 9.275193 10.123549 42 1 0 5.318217 8.173762 4.796100 43 1 0 5.597745 6.424145 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978312 5.280707 0.000000 4 O 2.853943 4.948501 4.232262 0.000000 5 H 3.744239 5.139030 4.330072 0.977780 0.000000 6 N 7.609543 7.071106 4.029430 4.810131 4.096340 7 N 5.593875 6.062407 4.023048 2.740787 1.920289 8 N 5.649114 6.225554 2.980471 2.944915 2.500911 9 N 2.566653 5.587299 5.350446 4.209233 5.165102 10 N 9.358794 11.612598 12.265272 11.762233 12.730544 11 C 6.845312 6.583597 4.476135 4.009146 3.147369 12 C 6.916482 6.827378 3.005519 4.243583 3.747895 13 C 4.692485 6.153775 2.793475 2.416450 2.485866 14 C 3.363554 4.919405 2.995628 1.377117 1.907118 15 C 3.709023 3.696463 2.427038 2.486728 2.941883 16 C 3.592440 2.338147 3.600468 2.816382 3.173749 17 C 4.677451 1.340821 3.988083 4.147006 4.407690 18 C 5.578341 2.407404 3.564652 5.057502 5.358292 19 C 5.782616 3.573884 2.344135 4.860322 5.131148 20 C 5.116206 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857556 3.278443 2.401717 3.209902 22 C 1.743036 4.995824 4.694997 2.912522 3.871207 23 C 1.715247 5.972620 7.080010 4.522160 5.440968 24 C 2.544133 6.105033 6.669421 4.951027 5.917198 25 C 3.990941 7.101287 7.712378 6.406901 7.375325 26 C 4.709809 8.061299 9.057232 7.373155 8.331950 27 C 6.084836 9.116666 10.094326 8.707114 9.671473 28 C 6.770322 9.324792 9.968909 9.178869 10.147724 29 C 6.299632 8.518305 8.769769 8.430426 9.386597 30 C 4.982607 7.379600 7.560406 7.045542 8.000743 31 C 8.201850 10.572832 11.223040 10.607316 11.575898 32 H 7.356406 6.867362 5.441584 4.588753 3.643485 33 H 7.422334 7.291094 2.741839 4.934841 4.592064 34 H 3.027499 2.593440 4.473205 2.436165 2.791701 35 H 6.177085 2.685075 4.493459 6.018628 6.373154 36 H 3.736257 5.599157 3.081575 3.328980 4.061161 37 H 2.447566 6.565739 8.114244 5.294485 6.158446 38 H 4.437495 8.159163 9.405719 7.228046 8.158501 39 H 6.783936 9.927599 11.114543 9.500307 10.454306 40 H 7.123339 8.932510 8.899911 9.047123 9.983324 41 H 4.914789 6.885868 6.623636 6.595588 7.520146 42 H 5.282730 6.498346 2.261610 3.352193 3.519843 43 H 4.706722 6.984696 3.837678 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626932 6.153010 0.000000 10 N 15.695692 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341864 7.203073 14.611028 13 C 3.610250 2.432011 1.452469 4.904814 12.355797 14 C 4.483243 2.877787 2.440267 3.780551 11.381951 15 C 4.944237 3.761573 3.296687 3.595033 10.954723 16 C 5.571982 4.258206 4.221729 4.006239 11.083970 17 C 6.199366 5.243058 5.179143 4.761589 11.246988 18 C 6.495398 5.925313 5.559350 4.991152 11.046905 19 C 5.731913 5.409003 4.778852 4.963930 11.294065 20 C 4.797384 4.301408 3.553930 4.493538 11.409629 21 C 5.792052 4.344411 3.768661 2.407137 9.950656 22 C 7.092974 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254748 7.183070 2.305865 7.771761 24 C 9.309508 7.570092 7.258344 1.376535 6.867229 25 C 10.638433 8.983630 8.586471 2.458066 5.391642 26 C 11.814013 10.040131 9.743603 3.736209 4.832338 27 C 13.049081 11.342756 10.980054 4.875277 3.509521 28 C 13.227797 11.695886 11.193092 5.073892 2.595351 29 C 12.196358 10.810366 10.208176 4.226505 3.511739 30 C 10.869149 9.437169 8.868933 2.842952 4.834747 31 C 14.587525 13.102578 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577829 16.182876 33 H 2.148062 3.228302 2.130206 7.348929 14.530955 34 H 5.852307 4.215805 4.461133 4.132536 11.218826 35 H 7.544679 7.008487 6.639005 5.379367 10.710186 36 H 6.048344 4.892945 4.047940 2.562487 9.713024 37 H 10.054410 8.032048 8.076295 3.348298 7.734669 38 H 11.853189 9.949979 9.785366 4.090177 5.634100 39 H 13.958142 12.179163 11.879110 5.838687 3.489160 40 H 12.516021 11.288040 10.588497 4.859937 3.492937 41 H 10.093400 8.813121 8.148607 2.473001 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149491 43 H 4.155090 2.788912 2.084426 5.109003 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615560 1.517726 0.000000 15 C 4.686843 4.132747 2.686099 1.563381 0.000000 16 C 5.084469 5.053708 3.897170 2.591247 1.483585 17 C 5.847883 5.775380 4.999212 3.828872 2.455605 18 C 6.439361 5.931826 5.313707 4.368637 2.813880 19 C 5.895244 5.007895 4.508552 3.878459 2.422868 20 C 4.925100 3.926899 3.180542 2.682215 1.473386 21 C 5.491762 4.803320 2.599233 1.472408 1.580950 22 C 6.619234 6.183607 3.883943 2.623135 2.681557 23 C 8.507469 8.410336 6.087212 4.796356 4.887141 24 C 8.804582 8.387377 6.040892 4.837710 4.725729 25 C 10.205469 9.659034 7.320152 6.190958 5.956596 26 C 11.289884 10.874746 8.486773 7.335912 7.195365 27 C 12.582511 12.067846 9.693362 8.585898 8.363926 28 C 12.895332 12.180138 9.884485 8.852861 8.488343 29 C 11.965410 11.114249 8.908436 7.936703 7.474146 30 C 10.600765 9.810965 7.582510 6.567890 6.143274 31 C 14.292707 13.517292 11.244687 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879609 5.460919 33 H 3.147863 1.079564 2.879458 4.061531 4.428814 34 H 5.126835 5.450686 4.160449 2.760789 2.222187 35 H 7.508967 6.985539 6.339664 5.355440 3.795520 36 H 5.968711 4.908458 2.759577 2.182834 2.211310 37 H 9.279252 9.333674 7.032229 5.738469 5.863270 38 H 11.217919 10.984769 8.575615 7.390828 7.389224 39 H 13.433978 13.003520 10.601050 9.479393 9.313299 40 H 12.393770 11.396972 9.300597 8.416586 7.856927 41 H 9.925065 9.005146 6.882749 5.942486 5.413615 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723984 4.034378 3.615486 2.644890 22 C 3.105665 4.125772 4.617401 4.556172 3.865313 23 C 4.750418 5.575502 6.279834 6.589991 6.129373 24 C 4.831561 5.532064 5.924156 6.115343 5.739776 25 C 6.072927 6.588090 6.783657 7.001602 6.786422 26 C 7.186135 7.701078 8.006910 8.321102 8.112617 27 C 8.377375 8.781016 8.950185 9.268039 9.160121 28 C 8.614299 8.901264 8.841577 9.081866 9.078205 29 C 7.718788 7.966637 7.758213 7.896308 7.921147 30 C 6.409083 6.761188 6.653661 6.767141 6.689006 31 C 9.972614 10.183904 10.038417 10.283397 10.352327 32 H 5.621799 6.317606 7.038463 6.644140 5.774742 33 H 5.519298 6.145082 6.051964 4.955755 3.927653 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345906 3.672897 2.713333 37 H 5.576513 6.345854 7.138292 7.554678 7.138182 38 H 7.280680 7.885946 8.374885 8.740790 8.453090 39 H 9.261355 9.674521 9.915149 10.283303 10.167959 40 H 8.182053 8.328636 7.933751 7.997215 8.113867 41 H 5.817766 6.132881 5.871394 5.859800 5.799008 42 H 4.297555 5.239021 5.254834 4.244342 2.943750 43 H 4.685357 5.886938 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950554 3.764155 2.421228 30 C 5.125492 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727408 6.625284 5.707725 4.232133 32 H 6.319298 7.334488 9.050980 9.470186 10.900880 33 H 5.016720 6.466793 8.799946 8.614407 9.790480 34 H 2.972921 3.099938 4.335907 4.720468 6.054383 35 H 4.843412 5.226937 6.636054 6.188692 6.854092 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288761 4.841721 2.741826 2.737994 2.161346 39 H 8.219626 6.866915 5.077291 4.655015 3.405061 40 H 6.945131 6.153845 5.890044 4.632145 3.404444 41 H 4.471619 3.735335 4.030224 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216418 7.363216 43 H 3.069493 4.100688 6.082484 6.126101 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926450 13.246253 13.629270 12.750265 11.375227 33 H 11.061273 12.185216 12.180842 11.044580 9.796899 34 H 7.023973 8.288295 8.698348 7.945577 6.617021 35 H 8.030819 8.852013 8.650787 7.577656 6.605734 36 H 6.242934 7.309322 7.307129 6.232007 4.945360 37 H 2.926788 4.257243 5.286564 5.303300 4.303145 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608557 9.725872 9.766380 8.692745 7.427741 43 H 8.476821 9.696887 9.971559 9.082843 7.770744 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088013 5.528097 6.065094 0.000000 35 H 9.758355 8.079740 7.050441 4.189702 0.000000 36 H 8.624441 6.893187 4.890313 3.982097 5.083998 37 H 6.627246 9.743400 9.777979 5.035209 7.434775 38 H 4.584661 11.783579 11.266712 6.958237 8.471124 39 H 2.673483 14.059861 13.158233 9.092055 9.804599 40 H 2.675254 13.221503 11.231827 8.530823 7.677475 41 H 4.599849 10.745033 8.923158 6.177829 5.855963 42 H 11.072867 5.192954 2.573867 4.775424 6.225501 43 H 11.332235 4.806733 3.537305 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584396 2.284654 0.000000 39 H 8.301338 4.713441 2.456809 0.000000 40 H 6.560940 6.321018 4.954261 4.298536 0.000000 41 H 4.160461 4.771173 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826209 10.684093 8.967522 43 H 3.207754 6.965527 8.488079 10.552106 9.535273 41 42 43 41 H 0.000000 42 H 6.627400 0.000000 43 H 7.165603 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894287109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553451940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000010 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2636 628. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2633 620. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 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 0.000001257 -0.000000276 0.000000140 2 9 -0.000000380 -0.000001911 0.000000013 3 9 -0.000001101 0.000000745 -0.000000184 4 8 0.000001007 0.000000388 0.000000143 5 1 0.000001061 0.000000396 0.000000083 6 7 -0.000000086 0.000001170 -0.000000014 7 7 0.000000582 0.000000873 -0.000000029 8 7 0.000000241 0.000001161 0.000000084 9 7 -0.000000006 0.000000001 0.000000005 10 7 -0.000000821 -0.000000794 -0.000000124 11 6 0.000000575 0.000000995 0.000000021 12 6 -0.000000089 0.000001378 -0.000000198 13 6 0.000000133 0.000001262 0.000000091 14 6 0.000000227 0.000000646 0.000000030 15 6 -0.000000302 -0.000000089 -0.000000062 16 6 -0.000000033 -0.000000674 0.000000033 17 6 -0.000000254 -0.000001186 0.000000033 18 6 -0.000001311 -0.000001143 -0.000000101 19 6 -0.000001546 -0.000000284 -0.000000172 20 6 -0.000000915 -0.000000075 -0.000000074 21 6 0.000000051 0.000000421 -0.000000114 22 6 0.000000350 0.000000135 0.000000075 23 6 0.000001140 -0.000000457 0.000000180 24 6 0.000000510 -0.000000189 0.000000087 25 6 0.000000230 -0.000000388 0.000000049 26 6 0.000000709 -0.000000581 0.000000029 27 6 0.000000377 -0.000000864 0.000000037 28 6 -0.000000286 -0.000000611 -0.000000112 29 6 -0.000000691 -0.000000314 -0.000000202 30 6 -0.000000472 -0.000000358 -0.000000060 31 6 -0.000000601 -0.000000650 0.000000188 32 1 0.000000887 0.000000709 0.000000126 33 1 -0.000000679 0.000001666 -0.000000121 34 1 0.000000524 -0.000000772 0.000000099 35 1 -0.000001485 -0.000001517 -0.000000171 36 1 -0.000000392 0.000000764 -0.000000069 37 1 0.000001527 -0.000000739 0.000000216 38 1 0.000001208 -0.000000669 0.000000196 39 1 0.000000722 -0.000000880 0.000000160 40 1 -0.000001302 -0.000000295 -0.000000132 41 1 -0.000000821 -0.000000122 -0.000000077 42 1 -0.000000329 0.000001489 -0.000000098 43 1 0.000000587 0.000001637 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000072 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 20 82 DE= -2.14D-11 DEPred=-5.06D-12 R= 4.22D+00 Trust test= 4.22D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00188 0.00196 0.00281 0.00854 0.00995 Eigenvalues --- 0.01340 0.01543 0.01577 0.01622 0.01825 Eigenvalues --- 0.01858 0.01941 0.02039 0.02065 0.02096 Eigenvalues --- 0.02113 0.02151 0.02164 0.02197 0.02209 Eigenvalues --- 0.02212 0.02244 0.02255 0.02340 0.02380 Eigenvalues --- 0.02446 0.02520 0.02544 0.02609 0.02885 Eigenvalues --- 0.03175 0.03704 0.04463 0.05232 0.05401 Eigenvalues --- 0.05715 0.05843 0.06450 0.06541 0.07392 Eigenvalues --- 0.08050 0.08763 0.09242 0.10362 0.11882 Eigenvalues --- 0.12816 0.14518 0.15798 0.15861 0.15968 Eigenvalues --- 0.15997 0.16003 0.16013 0.16020 0.16121 Eigenvalues --- 0.16767 0.17280 0.18862 0.20417 0.21482 Eigenvalues --- 0.22015 0.22415 0.22659 0.22917 0.23689 Eigenvalues --- 0.23870 0.24210 0.24485 0.24606 0.24940 Eigenvalues --- 0.25002 0.25284 0.25977 0.26962 0.27834 Eigenvalues --- 0.29663 0.30039 0.31201 0.31710 0.33251 Eigenvalues --- 0.33383 0.33736 0.34340 0.34732 0.34952 Eigenvalues --- 0.35052 0.35254 0.35315 0.35363 0.35406 Eigenvalues --- 0.35427 0.35511 0.35668 0.35793 0.35973 Eigenvalues --- 0.36081 0.36535 0.37131 0.40255 0.42075 Eigenvalues --- 0.42529 0.44040 0.45790 0.46107 0.46502 Eigenvalues --- 0.46875 0.47502 0.48155 0.49334 0.50063 Eigenvalues --- 0.50393 0.51316 0.52169 0.53710 0.54197 Eigenvalues --- 0.54399 0.56821 0.57663 0.58978 0.60350 Eigenvalues --- 0.64503 0.67365 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.17954171D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36370 0.63630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.452174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669571 5.269920 7.278496 2 9 0 -1.115087 8.032191 3.889977 3 9 0 3.891412 9.710673 3.949327 4 8 0 3.114491 5.648245 4.846611 5 1 0 3.310386 5.419890 3.916271 6 7 0 5.280766 7.424253 0.936311 7 7 0 4.419031 6.009516 2.463425 8 7 0 4.982845 7.078441 3.075645 9 7 0 2.048248 7.513489 8.466229 10 7 0 -0.476385 9.384227 15.405881 11 6 0 4.621244 6.267884 1.183415 12 6 0 5.485261 7.908089 2.148356 13 6 0 4.947659 7.189123 4.523463 14 6 0 3.542161 6.942822 5.040572 15 6 0 2.431923 8.037993 4.930422 16 6 0 1.069218 7.566254 4.581821 17 6 0 0.118715 8.445168 4.213991 18 6 0 0.358909 9.865669 4.401146 19 6 0 1.646227 10.254502 4.347277 20 6 0 2.669013 9.406415 4.438409 21 6 0 3.080893 7.565694 6.292470 22 6 0 2.302079 6.892503 7.351525 23 6 0 1.021387 5.485230 8.851891 24 6 0 1.322224 6.728946 9.333541 25 6 0 0.937316 7.281650 10.646635 26 6 0 0.398989 6.469724 11.652098 27 6 0 0.031704 7.005752 12.875774 28 6 0 0.204916 8.373578 13.114536 29 6 0 0.748796 9.193464 12.120330 30 6 0 1.110789 8.647280 10.898935 31 6 0 -0.171926 8.933123 14.382030 32 1 0 4.280335 5.596841 0.408725 33 1 0 5.976183 8.836686 2.397681 34 1 0 0.844816 6.509511 4.642409 35 1 0 -0.460538 10.489140 4.752877 36 1 0 3.714617 8.343862 6.705537 37 1 0 0.453320 4.697126 9.323788 38 1 0 0.273887 5.404864 11.488630 39 1 0 -0.383098 6.370473 13.650084 40 1 0 0.883683 10.252690 12.308045 41 1 0 1.533053 9.275190 10.123550 42 1 0 5.318218 8.173762 4.796098 43 1 0 5.597747 6.424145 4.956768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978314 5.280706 0.000000 4 O 2.853944 4.948502 4.232262 0.000000 5 H 3.744239 5.139029 4.330070 0.977780 0.000000 6 N 7.609546 7.071115 4.029427 4.810134 4.096343 7 N 5.593875 6.062402 4.023040 2.740787 1.920290 8 N 5.649115 6.225556 2.980468 2.944916 2.500913 9 N 2.566653 5.587291 5.350447 4.209234 5.165102 10 N 9.358794 11.612579 12.265271 11.762234 12.730544 11 C 6.845315 6.583597 4.476128 4.009147 3.147371 12 C 6.916485 6.827388 3.005521 4.243585 3.747898 13 C 4.692484 6.153776 2.793476 2.416450 2.485867 14 C 3.363554 4.919405 2.995629 1.377117 1.907117 15 C 3.709024 3.696463 2.427039 2.486728 2.941881 16 C 3.592441 2.338147 3.600467 2.816383 3.173747 17 C 4.677451 1.340821 3.988082 4.147006 4.407688 18 C 5.578341 2.407405 3.564652 5.057503 5.358290 19 C 5.782616 3.573883 2.344135 4.860322 5.131147 20 C 5.116207 4.063087 1.351309 3.806431 4.071409 21 C 2.869608 4.857554 3.278445 2.401717 3.209901 22 C 1.743036 4.995820 4.694999 2.912523 3.871207 23 C 1.715247 5.972614 7.080011 4.522161 5.440969 24 C 2.544133 6.105023 6.669422 4.951028 5.917198 25 C 3.990941 7.101274 7.712378 6.406902 7.375325 26 C 4.709809 8.061281 9.057233 7.373157 8.331952 27 C 6.084837 9.116647 10.094326 8.707116 9.671474 28 C 6.770322 9.324775 9.968908 9.178870 10.147724 29 C 6.299632 8.518293 8.769768 8.430426 9.386596 30 C 4.982607 7.379590 7.560406 7.045542 8.000742 31 C 8.201850 10.572814 11.223039 10.607317 11.575898 32 H 7.356408 6.867359 5.441575 4.588754 3.643486 33 H 7.422337 7.291109 2.741848 4.934844 4.592068 34 H 3.027501 2.593440 4.473204 2.436165 2.791699 35 H 6.177084 2.685075 4.493459 6.018628 6.373153 36 H 3.736257 5.599156 3.081578 3.328980 4.061160 37 H 2.447565 6.565734 8.114245 5.294486 6.158446 38 H 4.437496 8.159144 9.405721 7.228049 8.158504 39 H 6.783936 9.927577 11.114543 9.500310 10.454308 40 H 7.123340 8.932500 8.899910 9.047122 9.983322 41 H 4.914789 6.885863 6.623635 6.595586 7.520144 42 H 5.282729 6.498346 2.261613 3.352193 3.519843 43 H 4.706721 6.984697 3.837680 2.603980 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626930 6.153010 0.000000 10 N 15.695692 14.242926 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426470 12 C 1.320973 2.200158 1.341864 7.203075 14.611029 13 C 3.610250 2.432011 1.452469 4.904814 12.355799 14 C 4.483245 2.877785 2.440267 3.780551 11.381951 15 C 4.944240 3.761567 3.296687 3.595031 10.954718 16 C 5.571987 4.258201 4.221730 4.006234 11.083962 17 C 6.199373 5.243053 5.179145 4.761581 11.246972 18 C 6.495404 5.925308 5.559351 4.991144 11.046887 19 C 5.731917 5.408997 4.778852 4.963924 11.294051 20 C 4.797386 4.301401 3.553929 4.493535 11.409622 21 C 5.792054 4.344409 3.768661 2.407137 9.950656 22 C 7.092976 5.399507 5.050172 1.301007 8.877004 23 C 9.195572 7.254748 7.183071 2.305865 7.771762 24 C 9.309510 7.570091 7.258344 1.376535 6.867229 25 C 10.638434 8.983629 8.586472 2.458066 5.391642 26 C 11.814016 10.040132 9.743605 3.736210 4.832338 27 C 13.049083 11.342757 10.980056 4.875278 3.509521 28 C 13.227797 11.695884 11.193093 5.073892 2.595351 29 C 12.196357 10.810363 10.208174 4.226504 3.511739 30 C 10.869148 9.437166 8.868932 2.842951 4.834747 31 C 14.587525 13.102576 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182873 33 H 2.148062 3.228302 2.130206 7.348933 14.530957 34 H 5.852313 4.215800 4.461134 4.132532 11.218819 35 H 7.544686 7.008481 6.639006 5.379357 10.710162 36 H 6.048344 4.892942 4.047939 2.562488 9.713025 37 H 10.054413 8.032049 8.076296 3.348298 7.734670 38 H 11.853194 9.949982 9.785371 4.090179 5.634100 39 H 13.958145 12.179165 11.879113 5.838688 3.489160 40 H 12.516019 11.288036 10.588494 4.859936 3.492936 41 H 10.093398 8.813116 8.148604 2.472999 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149492 43 H 4.155089 2.788915 2.084426 5.109005 12.443518 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615562 1.517726 0.000000 15 C 4.686841 4.132751 2.686098 1.563381 0.000000 16 C 5.084468 5.053715 3.897170 2.591247 1.483585 17 C 5.847883 5.775389 4.999213 3.828872 2.455605 18 C 6.439360 5.931835 5.313708 4.368637 2.813880 19 C 5.895241 5.007902 4.508552 3.878459 2.422868 20 C 4.925096 3.926904 3.180542 2.682215 1.473387 21 C 5.491761 4.803322 2.599232 1.472408 1.580950 22 C 6.619234 6.183609 3.883943 2.623135 2.681557 23 C 8.507471 8.410339 6.087213 4.796356 4.887140 24 C 8.804582 8.387379 6.040893 4.837710 4.725727 25 C 10.205469 9.659036 7.320153 6.190958 5.956593 26 C 11.289886 10.874749 8.486777 7.335914 7.195362 27 C 12.582512 12.067849 9.693366 8.585899 8.363922 28 C 12.895331 12.180140 9.884486 8.852861 8.488339 29 C 11.965408 11.114249 8.908435 7.936702 7.474142 30 C 10.600762 9.810965 7.582509 6.567889 6.143271 31 C 14.292705 13.517294 11.244689 10.247857 9.844500 32 H 1.080122 3.133693 4.462259 4.879608 5.460915 33 H 3.147863 1.079565 2.879458 4.061534 4.428822 34 H 5.126834 5.450692 4.160449 2.760789 2.222187 35 H 7.508966 6.985547 6.339664 5.355439 3.795520 36 H 5.968709 4.908459 2.759576 2.182834 2.211310 37 H 9.279254 9.333677 7.032229 5.738469 5.863269 38 H 11.217923 10.984774 8.575621 7.390831 7.389221 39 H 13.433980 13.003524 10.601055 9.479395 9.313295 40 H 12.393766 11.396971 9.300594 8.416584 7.856924 41 H 9.925061 9.005144 6.882745 5.942484 5.413613 42 H 4.143624 2.666275 1.086811 2.174709 2.892607 43 H 3.900791 3.178352 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034376 3.615485 2.644890 22 C 3.105663 4.125769 4.617397 4.556169 3.865312 23 C 4.750416 5.575498 6.279829 6.589987 6.129372 24 C 4.831556 5.532056 5.924147 6.115337 5.739774 25 C 6.072921 6.588080 6.783645 7.001594 6.786419 26 C 7.186126 7.701064 8.006895 8.321092 8.112613 27 C 8.377366 8.781001 8.950168 9.268027 9.160116 28 C 8.614291 8.901250 8.841561 9.081854 9.078199 29 C 7.718782 7.966627 7.758200 7.896298 7.921142 30 C 6.409078 6.761179 6.653650 6.767133 6.689002 31 C 9.972606 10.183889 10.038400 10.283384 10.352321 32 H 5.621796 6.317603 7.038459 6.644134 5.774735 33 H 5.519309 6.145096 6.051979 4.955769 3.927663 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088082 2.158246 3.326450 36 H 3.480370 4.375908 4.345905 3.672896 2.713333 37 H 5.576511 6.345850 7.138288 7.554675 7.138181 38 H 7.280671 7.885931 8.374870 8.740780 8.453086 39 H 9.261345 9.674504 9.915131 10.283290 10.167954 40 H 8.182047 8.328627 7.933740 7.997206 8.113862 41 H 5.817763 6.132876 5.871387 5.859794 5.799005 42 H 4.297555 5.239021 5.254835 4.244342 2.943750 43 H 4.685357 5.886939 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484771 5.518025 4.950555 3.764155 2.421228 30 C 5.125491 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727408 6.625284 5.707725 4.232133 32 H 6.319296 7.334488 9.050982 9.470186 10.900879 33 H 5.016723 6.466797 8.799949 8.614410 9.790483 34 H 2.972921 3.099937 4.335905 4.720465 6.054378 35 H 4.843409 5.226932 6.636048 6.188681 6.854077 36 H 1.085254 2.125795 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288763 4.841722 2.741825 2.737994 2.161346 39 H 8.219627 6.866916 5.077291 4.655015 3.405061 40 H 6.945129 6.153844 5.890045 4.632145 3.404444 41 H 4.471617 3.735334 4.030225 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216418 7.363216 43 H 3.069493 4.100689 6.082485 6.126103 7.404696 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926451 13.246253 13.629268 12.750261 11.375224 33 H 11.061277 12.185220 12.180844 11.044581 9.796901 34 H 7.023966 8.288288 8.698342 7.945573 6.617018 35 H 8.030800 8.851991 8.650766 7.577639 6.605721 36 H 6.242937 7.309324 7.307130 6.232006 4.945358 37 H 2.926787 4.257243 5.286565 5.303301 4.303146 38 H 1.084573 2.132055 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608560 9.725875 9.766381 8.692743 7.427739 43 H 8.476828 9.696894 9.971564 9.082845 7.770744 31 32 33 34 35 31 C 0.000000 32 H 15.040168 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088007 5.528095 6.065103 0.000000 35 H 9.758333 8.079735 7.050456 4.189702 0.000000 36 H 8.624441 6.893185 4.890315 3.982097 5.083995 37 H 6.627247 9.743402 9.777982 5.035208 7.434769 38 H 4.584661 11.783581 11.266718 6.958229 8.471104 39 H 2.673483 14.059862 13.158238 9.092047 9.804575 40 H 2.675254 13.221497 11.231827 8.530819 7.677460 41 H 4.599849 10.745029 8.923158 6.177828 5.855954 42 H 11.072868 5.192953 2.573867 4.775424 6.225501 43 H 11.332240 4.806735 3.537301 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584399 2.284651 0.000000 39 H 8.301341 4.713440 2.456809 0.000000 40 H 6.560938 6.321020 4.954261 4.298536 0.000000 41 H 4.160457 4.771174 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826214 10.684097 8.967519 43 H 3.207754 6.965528 8.488088 10.552115 9.535273 41 42 43 41 H 0.000000 42 H 6.627395 0.000000 43 H 7.165601 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237901 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896691618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9555856383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000013 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3276 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000199 0.000000177 2 9 -0.000000211 -0.000001868 0.000000039 3 9 -0.000001238 0.000000651 -0.000000120 4 8 0.000000958 0.000000294 0.000000074 5 1 0.000001057 0.000000417 0.000000152 6 7 0.000000021 0.000001284 -0.000000032 7 7 0.000000839 0.000000885 0.000000138 8 7 0.000000177 0.000001225 -0.000000094 9 7 0.000000116 0.000000066 -0.000000032 10 7 -0.000000775 -0.000000818 -0.000000049 11 6 0.000000567 0.000000862 0.000000080 12 6 -0.000000338 0.000001387 -0.000000019 13 6 0.000000241 0.000001294 -0.000000127 14 6 0.000000304 0.000000482 0.000000031 15 6 -0.000000187 0.000000197 -0.000000018 16 6 -0.000000027 -0.000000760 0.000000037 17 6 -0.000000700 -0.000001276 -0.000000065 18 6 -0.000001174 -0.000001070 -0.000000149 19 6 -0.000001175 -0.000000567 -0.000000147 20 6 -0.000001034 0.000000263 -0.000000213 21 6 -0.000000007 0.000000446 0.000000061 22 6 0.000000349 0.000000091 0.000000029 23 6 0.000001106 -0.000000468 0.000000138 24 6 0.000000464 -0.000000359 0.000000055 25 6 0.000000222 -0.000000392 0.000000043 26 6 0.000000643 -0.000000606 0.000000166 27 6 0.000000431 -0.000000602 0.000000117 28 6 -0.000000316 -0.000000639 0.000000025 29 6 -0.000000796 -0.000000434 -0.000000003 30 6 -0.000000496 -0.000000238 -0.000000037 31 6 -0.000000526 -0.000000772 -0.000000206 32 1 0.000000917 0.000000643 0.000000060 33 1 -0.000000743 0.000001674 -0.000000154 34 1 0.000000508 -0.000000889 0.000000095 35 1 -0.000001596 -0.000001453 -0.000000123 36 1 -0.000000392 0.000000796 -0.000000079 37 1 0.000001536 -0.000000714 0.000000213 38 1 0.000001223 -0.000000693 0.000000171 39 1 0.000000778 -0.000000868 0.000000099 40 1 -0.000001296 -0.000000317 -0.000000167 41 1 -0.000000827 -0.000000104 -0.000000122 42 1 -0.000000342 0.000001500 -0.000000085 43 1 0.000000546 0.000001651 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001868 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000046 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 20 83 DE= -1.05D-11 DEPred=-8.45D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00178 0.00230 0.00369 0.00850 0.01001 Eigenvalues --- 0.01331 0.01527 0.01567 0.01618 0.01824 Eigenvalues --- 0.01858 0.01938 0.02002 0.02065 0.02093 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02245 0.02258 0.02340 0.02380 Eigenvalues --- 0.02438 0.02519 0.02541 0.02611 0.02875 Eigenvalues --- 0.03147 0.03706 0.04434 0.05230 0.05401 Eigenvalues --- 0.05719 0.05855 0.06464 0.06546 0.07395 Eigenvalues --- 0.08036 0.08785 0.09236 0.10420 0.11937 Eigenvalues --- 0.12829 0.14625 0.15827 0.15874 0.15968 Eigenvalues --- 0.15998 0.16003 0.16014 0.16019 0.16120 Eigenvalues --- 0.16823 0.17303 0.18841 0.20431 0.21530 Eigenvalues --- 0.22019 0.22461 0.22712 0.22934 0.23711 Eigenvalues --- 0.23881 0.24255 0.24496 0.24602 0.24938 Eigenvalues --- 0.25006 0.25354 0.25980 0.27071 0.27875 Eigenvalues --- 0.29683 0.30136 0.31187 0.31638 0.33278 Eigenvalues --- 0.33413 0.33743 0.34351 0.34799 0.34948 Eigenvalues --- 0.35068 0.35255 0.35316 0.35369 0.35406 Eigenvalues --- 0.35427 0.35511 0.35666 0.35789 0.35973 Eigenvalues --- 0.36084 0.36565 0.37125 0.40292 0.42057 Eigenvalues --- 0.42536 0.44038 0.45800 0.46082 0.46509 Eigenvalues --- 0.46962 0.47522 0.48172 0.49176 0.50086 Eigenvalues --- 0.50409 0.51303 0.52239 0.53883 0.54238 Eigenvalues --- 0.54548 0.56814 0.57795 0.59164 0.60337 Eigenvalues --- 0.64559 0.67373 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.11856167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77688292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 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2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000025 0.000004 NO Predicted change in Energy=-1.211012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669539 5.269933 7.278487 2 9 0 -1.115077 8.032207 3.889935 3 9 0 3.891428 9.710674 3.949343 4 8 0 3.114480 5.648249 4.846611 5 1 0 3.310383 5.419889 3.916274 6 7 0 5.280765 7.424245 0.936320 7 7 0 4.419044 6.009501 2.463436 8 7 0 4.982848 7.078434 3.075653 9 7 0 2.048241 7.513492 8.466231 10 7 0 -0.476361 9.384209 15.405900 11 6 0 4.621254 6.267870 1.183425 12 6 0 5.485254 7.908086 2.148364 13 6 0 4.947657 7.189118 4.523472 14 6 0 3.542155 6.942824 5.040575 15 6 0 2.431921 8.037999 4.930417 16 6 0 1.069218 7.566264 4.581804 17 6 0 0.118722 8.445181 4.213961 18 6 0 0.358919 9.865681 4.401115 19 6 0 1.646239 10.254510 4.347260 20 6 0 2.669020 9.406420 4.438407 21 6 0 3.080882 7.565697 6.292470 22 6 0 2.302063 6.892509 7.351522 23 6 0 1.021361 5.485240 8.851885 24 6 0 1.322212 6.728951 9.333540 25 6 0 0.937314 7.281651 10.646639 26 6 0 0.399025 6.469714 11.652114 27 6 0 0.031747 7.005737 12.875794 28 6 0 0.204927 8.373569 13.114547 29 6 0 0.748769 9.193465 12.120329 30 6 0 1.110757 8.647286 10.898931 31 6 0 -0.171908 8.933109 14.382045 32 1 0 4.280352 5.596822 0.408736 33 1 0 5.976167 8.836688 2.397686 34 1 0 0.844812 6.509522 4.642392 35 1 0 -0.460530 10.489155 4.752835 36 1 0 3.714605 8.343865 6.705539 37 1 0 0.453287 4.697141 9.323780 38 1 0 0.273952 5.404850 11.488653 39 1 0 -0.383025 6.370451 13.650114 40 1 0 0.883632 10.252695 12.308038 41 1 0 1.532992 9.275203 10.123536 42 1 0 5.318219 8.173755 4.796107 43 1 0 5.597739 6.424137 4.956780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978309 5.280709 0.000000 4 O 2.853944 4.948499 4.232262 0.000000 5 H 3.744240 5.139027 4.330074 0.977780 0.000000 6 N 7.609540 7.071086 4.029432 4.810128 4.096337 7 N 5.593877 6.062404 4.023056 2.740787 1.920289 8 N 5.649115 6.225547 2.980474 2.944914 2.500910 9 N 2.566653 5.587319 5.350442 4.209233 5.165102 10 N 9.358792 11.612636 12.265271 11.762233 12.730545 11 C 6.845311 6.583584 4.476142 4.009144 3.147367 12 C 6.916480 6.827360 3.005517 4.243580 3.747892 13 C 4.692487 6.153772 2.793473 2.416450 2.485865 14 C 3.363556 4.919404 2.995626 1.377117 1.907118 15 C 3.709022 3.696462 2.427038 2.486727 2.941884 16 C 3.592440 2.338147 3.600469 2.816380 3.173747 17 C 4.677452 1.340821 3.988084 4.147004 4.407687 18 C 5.578342 2.407404 3.564653 5.057501 5.358290 19 C 5.782616 3.573884 2.344135 4.860322 5.131148 20 C 5.116204 4.063087 1.351309 3.806430 4.071412 21 C 2.869608 4.857559 3.278438 2.401717 3.209902 22 C 1.743036 4.995833 4.694993 2.912522 3.871208 23 C 1.715247 5.972634 7.080007 4.522161 5.440969 24 C 2.544132 6.105055 6.669417 4.951027 5.917198 25 C 3.990940 7.101316 7.712375 6.406900 7.375325 26 C 4.709808 8.061347 9.057229 7.373152 8.331948 27 C 6.084835 9.116716 10.094323 8.707112 9.671472 28 C 6.770320 9.324827 9.968907 9.178868 10.147724 29 C 6.299631 8.518323 8.769767 8.430428 9.386600 30 C 4.982606 7.379613 7.560403 7.045544 8.000746 31 C 8.201848 10.572870 11.223038 10.607316 11.575898 32 H 7.356404 6.867350 5.441593 4.588751 3.643483 33 H 7.422331 7.291073 2.741829 4.934838 4.592061 34 H 3.027500 2.593439 4.473206 2.436163 2.791700 35 H 6.177087 2.685075 4.493459 6.018626 6.373153 36 H 3.736258 5.599160 3.081566 3.328980 4.061161 37 H 2.447566 6.565752 8.114241 5.294487 6.158448 38 H 4.437495 8.159223 9.405714 7.228040 8.158496 39 H 6.783935 9.927659 11.114540 9.500304 10.454303 40 H 7.123338 8.932517 8.899910 9.047126 9.983328 41 H 4.914787 6.885862 6.623633 6.595592 7.520150 42 H 5.282733 6.498345 2.261606 3.352193 3.519842 43 H 4.706726 6.984694 3.837675 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194921 6.626933 6.153009 0.000000 10 N 15.695691 14.242929 13.680444 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823760 15.426472 12 C 1.320973 2.200158 1.341864 7.203069 14.611026 13 C 3.610250 2.432010 1.452469 4.904812 12.355794 14 C 4.483240 2.877789 2.440267 3.780550 11.381951 15 C 4.944231 3.761576 3.296687 3.595037 10.954731 16 C 5.571970 4.258207 4.221725 4.006250 11.083989 17 C 6.199349 5.243057 5.179138 4.761605 11.247018 18 C 6.495382 5.925313 5.559345 4.991169 11.046937 19 C 5.731901 5.409006 4.778850 4.963941 11.294086 20 C 4.797378 4.301412 3.553930 4.493541 11.409638 21 C 5.792050 4.344413 3.768662 2.407137 9.950657 22 C 7.092971 5.399509 5.050171 1.301007 8.877005 23 C 9.195566 7.254749 7.183070 2.305866 7.771759 24 C 9.309505 7.570093 7.258343 1.376535 6.867228 25 C 10.638430 8.983631 8.586470 2.458066 5.391641 26 C 11.814007 10.040127 9.743596 3.736207 4.832338 27 C 13.049076 11.342754 10.980048 4.875276 3.509521 28 C 13.227795 11.695886 11.193091 5.073892 2.595351 29 C 12.196359 10.810371 10.208180 4.226508 3.511739 30 C 10.869150 9.437173 8.868938 2.842955 4.834747 31 C 14.587524 13.102579 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182878 33 H 2.148062 3.228303 2.130206 7.348924 14.530951 34 H 5.852296 4.215804 4.461130 4.132546 11.218843 35 H 7.544662 7.008487 6.639000 5.379388 10.710227 36 H 6.048342 4.892946 4.047941 2.562485 9.713023 37 H 10.054408 8.032050 8.076296 3.348298 7.734665 38 H 11.853180 9.949971 9.785354 4.090172 5.634101 39 H 13.958136 12.179159 11.879101 5.838685 3.489160 40 H 12.516025 11.288048 10.588505 4.859941 3.492936 41 H 10.093403 8.813129 8.148617 2.473008 5.652677 42 H 3.932064 3.306639 2.066921 4.959689 12.149489 43 H 4.155092 2.788908 2.084426 5.108999 12.443506 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061726 3.615557 1.517726 0.000000 15 C 4.686842 4.132740 2.686099 1.563381 0.000000 16 C 5.084463 5.053696 3.897169 2.591247 1.483585 17 C 5.847873 5.775364 4.999210 3.828872 2.455605 18 C 6.439353 5.931811 5.313706 4.368637 2.813880 19 C 5.895241 5.007882 4.508552 3.878459 2.422869 20 C 4.925100 3.926891 3.180542 2.682215 1.473386 21 C 5.491761 4.803317 2.599234 1.472408 1.580951 22 C 6.619233 6.183604 3.883943 2.623135 2.681559 23 C 8.507468 8.410334 6.087213 4.796357 4.887143 24 C 8.804581 8.387373 6.040890 4.837710 4.725733 25 C 10.205468 9.659030 7.320150 6.190958 5.956601 26 C 11.289881 10.874737 8.486763 7.335909 7.195373 27 C 12.582508 12.067839 9.693353 8.585895 8.363935 28 C 12.895332 12.180135 9.884482 8.852861 8.488350 29 C 11.965413 11.114251 8.908440 7.936706 7.474151 30 C 10.600767 9.810967 7.582515 6.567893 6.143277 31 C 14.292707 13.517290 11.244684 10.247857 9.844512 32 H 1.080122 3.133693 4.462258 4.879609 5.460919 33 H 3.147863 1.079564 2.879459 4.061526 4.428805 34 H 5.126828 5.450675 4.160448 2.760790 2.222187 35 H 7.508958 6.985523 6.339664 5.355441 3.795521 36 H 5.968711 4.908456 2.759579 2.182833 2.211309 37 H 9.279252 9.333673 7.032230 5.738470 5.863272 38 H 11.217912 10.984756 8.575598 7.390820 7.389232 39 H 13.433974 13.003510 10.601036 9.479388 9.313310 40 H 12.393775 11.396977 9.300606 8.416591 7.856931 41 H 9.925069 9.005152 6.882762 5.942493 5.413615 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900788 3.178358 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034381 3.615488 2.644889 22 C 3.105671 4.125780 4.617409 4.556177 3.865313 23 C 4.750426 5.575513 6.279844 6.589997 6.129374 24 C 4.831573 5.532082 5.924173 6.115354 5.739779 25 C 6.072942 6.588114 6.783680 7.001617 6.786428 26 C 7.186158 7.701115 8.006946 8.321125 8.112626 27 C 8.377399 8.781055 8.950224 9.268064 9.160131 28 C 8.614316 8.901292 8.841607 9.081885 9.078213 29 C 7.718797 7.966652 7.758229 7.896320 7.921152 30 C 6.409089 6.761198 6.653672 6.767149 6.689009 31 C 9.972632 10.183932 10.038448 10.283418 10.352335 32 H 5.621794 6.317598 7.038457 6.644139 5.774744 33 H 5.519284 6.145063 6.051944 4.955737 3.927640 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375911 4.345909 3.672898 2.713330 37 H 5.576520 6.345863 7.138300 7.554683 7.138183 38 H 7.280709 7.885991 8.374928 8.740816 8.453099 39 H 9.261383 9.674566 9.915195 10.283332 10.167971 40 H 8.182056 8.328642 7.933759 7.997222 8.113870 41 H 5.817762 6.132877 5.871389 5.859798 5.799006 42 H 4.297555 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796292 29 C 6.484776 5.518028 4.950551 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319297 7.334488 9.050980 9.470186 10.900881 33 H 5.016715 6.466789 8.799942 8.614402 9.790475 34 H 2.972923 3.099943 4.335914 4.720480 6.054396 35 H 4.843416 5.226946 6.636067 6.188713 6.854121 36 H 1.085254 2.125795 4.475724 3.903573 4.936995 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288755 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890041 4.632145 3.404443 41 H 4.471626 3.735339 4.030220 2.674308 2.145395 42 H 2.759441 4.155591 6.491567 6.216416 7.363213 43 H 3.069495 4.100688 6.082484 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926449 13.246253 13.629271 12.750267 11.375229 33 H 11.061262 12.185207 12.180837 11.044580 9.796900 34 H 7.023996 8.288318 8.698364 7.945584 6.617026 35 H 8.030866 8.852062 8.650825 7.577677 6.605749 36 H 6.242926 7.309315 7.307127 6.232010 4.945364 37 H 2.926790 4.257243 5.286561 5.303294 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725863 9.766377 8.692750 7.427747 43 H 8.476804 9.696871 9.971553 9.082847 7.770750 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088029 5.528092 6.065082 0.000000 35 H 9.758395 8.079732 7.050421 4.189702 0.000000 36 H 8.624439 6.893188 4.890310 3.982098 5.084002 37 H 6.627242 9.743400 9.777976 5.035216 7.434785 38 H 4.584661 11.783575 11.266696 6.958266 8.471179 39 H 2.673483 14.059860 13.158220 9.092083 9.804657 40 H 2.675253 13.221507 11.231832 8.530825 7.677485 41 H 4.599849 10.745036 8.923164 6.177825 5.855958 42 H 11.072865 5.192954 2.573868 4.775424 6.225503 43 H 11.332228 4.806731 3.537311 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584382 2.284664 0.000000 39 H 8.301329 4.713443 2.456810 0.000000 40 H 6.560948 6.321011 4.954261 4.298536 0.000000 41 H 4.160473 4.771166 4.292826 4.954337 2.479760 42 H 2.499289 7.500282 8.826191 10.684078 8.967534 43 H 3.207757 6.965529 8.488052 10.552084 9.535285 41 42 43 41 H 0.000000 42 H 6.627415 0.000000 43 H 7.165620 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890886479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550051350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000045 0.000033 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2489 2407. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3139 1144. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001271 -0.000000302 0.000000108 2 9 -0.000000230 -0.000001871 0.000000040 3 9 -0.000000979 0.000000853 -0.000000282 4 8 0.000001087 0.000000410 0.000000240 5 1 0.000001092 0.000000416 0.000000120 6 7 -0.000000199 0.000001228 0.000000063 7 7 0.000000564 0.000000879 -0.000000046 8 7 0.000000120 0.000001257 0.000000115 9 7 0.000000051 0.000000001 -0.000000119 10 7 -0.000000811 -0.000000788 -0.000000040 11 6 0.000000853 0.000000890 -0.000000088 12 6 -0.000000059 0.000001318 -0.000000300 13 6 0.000000180 0.000001287 0.000000167 14 6 0.000000053 0.000000282 0.000000030 15 6 -0.000000016 0.000000081 0.000000058 16 6 -0.000000222 -0.000000677 -0.000000003 17 6 -0.000000359 -0.000001107 0.000000031 18 6 -0.000001167 -0.000001035 -0.000000053 19 6 -0.000001805 -0.000000476 -0.000000134 20 6 -0.000001162 0.000000046 -0.000000087 21 6 0.000000096 0.000000452 -0.000000233 22 6 0.000000218 0.000000197 0.000000213 23 6 0.000001173 -0.000000545 0.000000126 24 6 0.000000521 -0.000000163 0.000000016 25 6 0.000000226 -0.000000344 0.000000034 26 6 0.000000608 -0.000000635 0.000000168 27 6 0.000000381 -0.000000632 0.000000074 28 6 -0.000000343 -0.000000529 0.000000105 29 6 -0.000000745 -0.000000460 0.000000031 30 6 -0.000000429 -0.000000243 -0.000000031 31 6 -0.000000474 -0.000000825 -0.000000275 32 1 0.000000883 0.000000688 0.000000130 33 1 -0.000000709 0.000001656 -0.000000114 34 1 0.000000538 -0.000000838 0.000000098 35 1 -0.000001431 -0.000001583 -0.000000197 36 1 -0.000000391 0.000000739 -0.000000077 37 1 0.000001523 -0.000000739 0.000000205 38 1 0.000001143 -0.000000664 0.000000157 39 1 0.000000700 -0.000000865 0.000000069 40 1 -0.000001243 -0.000000346 -0.000000158 41 1 -0.000000781 -0.000000145 -0.000000083 42 1 -0.000000311 0.000001500 -0.000000079 43 1 0.000000589 0.000001634 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000685 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 0.000000090 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 20 84 DE= 1.32D-11 DEPred=-1.21D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00194 0.00227 0.00405 0.00847 0.01012 Eigenvalues --- 0.01328 0.01533 0.01574 0.01635 0.01824 Eigenvalues --- 0.01858 0.01941 0.02028 0.02066 0.02095 Eigenvalues --- 0.02111 0.02151 0.02164 0.02197 0.02210 Eigenvalues --- 0.02212 0.02244 0.02265 0.02341 0.02379 Eigenvalues --- 0.02441 0.02520 0.02543 0.02609 0.02876 Eigenvalues --- 0.03189 0.03712 0.04474 0.05240 0.05437 Eigenvalues --- 0.05716 0.05848 0.06450 0.06550 0.07455 Eigenvalues --- 0.08040 0.08760 0.09236 0.10368 0.11896 Eigenvalues --- 0.12833 0.14476 0.15814 0.15876 0.15968 Eigenvalues --- 0.15997 0.16003 0.16014 0.16021 0.16123 Eigenvalues --- 0.16772 0.17293 0.18838 0.20422 0.21529 Eigenvalues --- 0.22018 0.22431 0.22674 0.22927 0.23685 Eigenvalues --- 0.23884 0.24247 0.24502 0.24611 0.24938 Eigenvalues --- 0.24993 0.25278 0.25975 0.27029 0.27879 Eigenvalues --- 0.29719 0.30179 0.31204 0.31640 0.33266 Eigenvalues --- 0.33428 0.33745 0.34352 0.34768 0.34955 Eigenvalues --- 0.35083 0.35252 0.35318 0.35373 0.35405 Eigenvalues --- 0.35427 0.35509 0.35666 0.35790 0.35978 Eigenvalues --- 0.36099 0.36521 0.37118 0.40370 0.42074 Eigenvalues --- 0.42540 0.44242 0.45792 0.46086 0.46496 Eigenvalues --- 0.47208 0.47737 0.48226 0.49382 0.50069 Eigenvalues --- 0.50432 0.51363 0.52260 0.53883 0.54197 Eigenvalues --- 0.54820 0.56852 0.57797 0.59120 0.60331 Eigenvalues --- 0.64617 0.67332 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.24550374D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30769 0.69231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86809 0.00000 -0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 -0.00000 0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 0.00000 -0.00000 2.54324 R27 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 0.00000 -0.00000 2.05618 R31 2.51671 0.00000 -0.00000 -0.00000 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1.79340 0.00000 -0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 0.00000 1.79240 A5 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 0.00000 2.09498 A7 2.27942 -0.00000 -0.00000 0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 0.00000 1.95057 A9 2.00240 0.00000 -0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 0.00000 2.21099 A14 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 -0.00000 0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 0.00000 1.90424 A18 1.95768 0.00000 -0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 -0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.393375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669557 5.269928 7.278491 2 9 0 -1.115087 8.032196 3.889963 3 9 0 3.891413 9.710676 3.949326 4 8 0 3.114488 5.648249 4.846611 5 1 0 3.310389 5.419889 3.916274 6 7 0 5.280768 7.424244 0.936315 7 7 0 4.419046 6.009504 2.463433 8 7 0 4.982848 7.078438 3.075649 9 7 0 2.048242 7.513493 8.466228 10 7 0 -0.476368 9.384215 15.405893 11 6 0 4.621259 6.267870 1.183422 12 6 0 5.485255 7.908088 2.148358 13 6 0 4.947657 7.189125 4.523467 14 6 0 3.542157 6.942825 5.040572 15 6 0 2.431920 8.037997 4.930418 16 6 0 1.069216 7.566258 4.581813 17 6 0 0.118714 8.445173 4.213980 18 6 0 0.358908 9.865673 4.401135 19 6 0 1.646227 10.254506 4.347269 20 6 0 2.669012 9.406419 4.438404 21 6 0 3.080886 7.565698 6.292468 22 6 0 2.302070 6.892509 7.351522 23 6 0 1.021375 5.485236 8.851887 24 6 0 1.322217 6.728949 9.333539 25 6 0 0.937314 7.281651 10.646636 26 6 0 0.398995 6.469721 11.652101 27 6 0 0.031715 7.005746 12.875779 28 6 0 0.204924 8.373573 13.114542 29 6 0 0.748795 9.193462 12.120334 30 6 0 1.110784 8.647281 10.898937 31 6 0 -0.171913 8.933114 14.382039 32 1 0 4.280358 5.596819 0.408734 33 1 0 5.976167 8.836691 2.397680 34 1 0 0.844814 6.509515 4.642401 35 1 0 -0.460539 10.489145 4.752863 36 1 0 3.714609 8.343867 6.705536 37 1 0 0.453307 4.697133 9.323782 38 1 0 0.273897 5.404861 11.488632 39 1 0 -0.383080 6.370465 13.650090 40 1 0 0.883680 10.252688 12.308050 41 1 0 1.533041 9.275193 10.123550 42 1 0 5.318215 8.173765 4.796100 43 1 0 5.597744 6.424149 4.956777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183289 0.000000 3 F 5.978313 5.280706 0.000000 4 O 2.853943 4.948503 4.232263 0.000000 5 H 3.744238 5.139035 4.330073 0.977780 0.000000 6 N 7.609541 7.071110 4.029431 4.810130 4.096338 7 N 5.593875 6.062417 4.023052 2.740787 1.920289 8 N 5.649114 6.225558 2.980473 2.944914 2.500910 9 N 2.566653 5.587299 5.350448 4.209233 5.165102 10 N 9.358794 11.612603 12.265276 11.762233 12.730544 11 C 6.845312 6.583606 4.476139 4.009145 3.147368 12 C 6.916480 6.827379 3.005519 4.243581 3.747893 13 C 4.692485 6.153776 2.793476 2.416450 2.485865 14 C 3.363554 4.919405 2.995629 1.377117 1.907118 15 C 3.709023 3.696463 2.427039 2.486728 2.941885 16 C 3.592438 2.338147 3.600467 2.816383 3.173752 17 C 4.677448 1.340821 3.988082 4.147007 4.407694 18 C 5.578338 2.407405 3.564652 5.057503 5.358295 19 C 5.782614 3.573883 2.344135 4.860323 5.131151 20 C 5.116205 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857555 3.278445 2.401717 3.209902 22 C 1.743036 4.995822 4.694999 2.912522 3.871208 23 C 1.715247 5.972618 7.080012 4.522159 5.440968 24 C 2.544133 6.105032 6.669423 4.951027 5.917198 25 C 3.990941 7.101288 7.712381 6.406900 7.375325 26 C 4.709809 8.061300 9.057235 7.373155 8.331950 27 C 6.084836 9.116669 10.094329 8.707114 9.671473 28 C 6.770322 9.324796 9.968913 9.178869 10.147724 29 C 6.299632 8.518309 8.769773 8.430426 9.386598 30 C 4.982607 7.379603 7.560410 7.045542 8.000744 31 C 8.201850 10.572837 11.223044 10.607316 11.575898 32 H 7.356405 6.867375 5.441589 4.588753 3.643484 33 H 7.422332 7.291091 2.741835 4.934840 4.592062 34 H 3.027499 2.593440 4.473204 2.436165 2.791704 35 H 6.177082 2.685075 4.493459 6.018628 6.373158 36 H 3.736257 5.599156 3.081577 3.328980 4.061161 37 H 2.447565 6.565737 8.114245 5.294485 6.158445 38 H 4.437495 8.159163 9.405721 7.228045 8.158500 39 H 6.783936 9.927601 11.114546 9.500306 10.454305 40 H 7.123340 8.932516 8.899916 9.047123 9.983325 41 H 4.914789 6.885872 6.623640 6.595588 7.520147 42 H 5.282730 6.498345 2.261611 3.352193 3.519842 43 H 4.706722 6.984698 3.837679 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153010 0.000000 10 N 15.695693 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203072 14.611027 13 C 3.610250 2.432011 1.452469 4.904813 12.355794 14 C 4.483243 2.877789 2.440267 3.780550 11.381950 15 C 4.944238 3.761578 3.296688 3.595034 10.954726 16 C 5.571983 4.258213 4.221731 4.006240 11.083975 17 C 6.199370 5.243067 5.179147 4.761588 11.246992 18 C 6.495403 5.925323 5.559354 4.991151 11.046909 19 C 5.731917 5.409011 4.778856 4.963929 11.294068 20 C 4.797387 4.301414 3.553932 4.493539 11.409632 21 C 5.792053 4.344413 3.768661 2.407137 9.950656 22 C 7.092973 5.399509 5.050171 1.301007 8.877004 23 C 9.195568 7.254748 7.183069 2.305865 7.771761 24 C 9.309508 7.570093 7.258343 1.376535 6.867229 25 C 10.638433 8.983631 8.586471 2.458066 5.391642 26 C 11.814013 10.040131 9.743602 3.736209 4.832338 27 C 13.049081 11.342756 10.980053 4.875277 3.509521 28 C 13.227798 11.695886 11.193092 5.073892 2.595351 29 C 12.196360 10.810368 10.208176 4.226505 3.511739 30 C 10.869150 9.437170 8.868933 2.842952 4.834747 31 C 14.587526 13.102578 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228302 2.130206 7.348927 14.530953 34 H 5.852307 4.215810 4.461134 4.132537 11.218831 35 H 7.544685 7.008497 6.639008 5.379366 10.710190 36 H 6.048345 4.892946 4.047940 2.562487 9.713023 37 H 10.054409 8.032048 8.076294 3.348298 7.734669 38 H 11.853188 9.949978 9.785365 4.090177 5.634100 39 H 13.958142 12.179163 11.879108 5.838687 3.489160 40 H 12.516023 11.288043 10.588497 4.859937 3.492936 41 H 10.093402 8.813123 8.148608 2.473001 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149489 43 H 4.155090 2.788910 2.084426 5.109000 12.443507 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686847 4.132746 2.686098 1.563381 0.000000 16 C 5.084475 5.053707 3.897171 2.591248 1.483585 17 C 5.847892 5.775380 4.999213 3.828873 2.455606 18 C 6.439371 5.931827 5.313708 4.368638 2.813880 19 C 5.895253 5.007896 4.508552 3.878459 2.422868 20 C 4.925106 3.926899 3.180543 2.682216 1.473387 21 C 5.491763 4.803319 2.599232 1.472408 1.580950 22 C 6.619235 6.183606 3.883942 2.623135 2.681557 23 C 8.507469 8.410335 6.087212 4.796355 4.887141 24 C 8.804582 8.387376 6.040891 4.837710 4.725729 25 C 10.205470 9.659033 7.320151 6.190958 5.956597 26 C 11.289885 10.874745 8.486771 7.335912 7.195366 27 C 12.582511 12.067845 9.693360 8.585897 8.363928 28 C 12.895333 12.180138 9.884483 8.852861 8.488345 29 C 11.965413 11.114249 8.908434 7.936703 7.474149 30 C 10.600767 9.810965 7.582508 6.567890 6.143276 31 C 14.292708 13.517291 11.244684 10.247856 9.844507 32 H 1.080122 3.133693 4.462259 4.879610 5.460924 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126838 5.450684 4.160450 2.760790 2.222188 35 H 7.508978 6.985540 6.339664 5.355440 3.795520 36 H 5.968712 4.908458 2.759576 2.182834 2.211310 37 H 9.279251 9.333673 7.032228 5.738468 5.863270 38 H 11.217918 10.984767 8.575614 7.390827 7.389224 39 H 13.433978 13.003518 10.601048 9.479392 9.313301 40 H 12.393773 11.396973 9.300595 8.416586 7.856931 41 H 9.925068 9.005146 6.882747 5.942487 5.413618 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034376 3.615485 2.644890 22 C 3.105665 4.125770 4.617399 4.556171 3.865313 23 C 4.750418 5.575501 6.279832 6.589989 6.129373 24 C 4.831562 5.532063 5.924155 6.115343 5.739777 25 C 6.072929 6.588091 6.783658 7.001603 6.786424 26 C 7.186136 7.701078 8.006910 8.321103 8.112619 27 C 8.377377 8.781019 8.950187 9.268041 9.160123 28 C 8.614303 8.901267 8.841580 9.081868 9.078208 29 C 7.718792 7.966641 7.758216 7.896312 7.921150 30 C 6.409086 6.761191 6.653663 6.767143 6.689009 31 C 9.972618 10.183907 10.038421 10.283400 10.352330 32 H 5.621807 6.317618 7.038476 6.644151 5.774749 33 H 5.519294 6.145079 6.051961 4.955752 3.927649 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345905 3.672896 2.713333 37 H 5.576513 6.345852 7.138290 7.554677 7.138182 38 H 7.280681 7.885946 8.374885 8.740790 8.453091 39 H 9.261357 9.674523 9.915151 10.283304 10.167961 40 H 8.182057 8.328640 7.933755 7.997219 8.113871 41 H 5.817769 6.132884 5.871396 5.859803 5.799011 42 H 4.297554 5.239020 5.254833 4.244340 2.943749 43 H 4.685358 5.886939 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950554 3.764155 2.421228 30 C 5.125492 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319300 7.334490 9.050980 9.470188 10.900882 33 H 5.016718 6.466791 8.799944 8.614405 9.790479 34 H 2.972922 3.099938 4.335907 4.720470 6.054385 35 H 4.843410 5.226934 6.636051 6.188690 6.854092 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288761 4.841721 2.741826 2.737994 2.161346 39 H 8.219626 6.866915 5.077291 4.655015 3.405061 40 H 6.945131 6.153845 5.890045 4.632145 3.404443 41 H 4.471620 3.735335 4.030224 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216417 7.363215 43 H 3.069492 4.100687 6.082483 6.126098 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246254 13.629272 12.750268 11.375230 33 H 11.061271 12.185214 12.180840 11.044578 9.796898 34 H 7.023975 8.288298 8.698352 7.945582 6.617025 35 H 8.030819 8.852014 8.650789 7.577659 6.605736 36 H 6.242934 7.309321 7.307128 6.232006 4.945359 37 H 2.926788 4.257243 5.286564 5.303300 4.303145 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608556 9.725871 9.766378 8.692743 7.427739 43 H 8.476818 9.696883 9.971554 9.082838 7.770740 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088018 5.528102 6.065090 0.000000 35 H 9.758359 8.079753 7.050438 4.189702 0.000000 36 H 8.624439 6.893189 4.890312 3.982097 5.083996 37 H 6.627246 9.743400 9.777977 5.035210 7.434772 38 H 4.584661 11.783578 11.266710 6.958239 8.471123 39 H 2.673483 14.059861 13.158231 9.092058 9.804600 40 H 2.675253 13.221507 11.231826 8.530828 7.677479 41 H 4.599849 10.745037 8.923157 6.177833 5.855965 42 H 11.072865 5.192954 2.573867 4.775423 6.225500 43 H 11.332229 4.806732 3.537307 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584395 2.284654 0.000000 39 H 8.301338 4.713441 2.456809 0.000000 40 H 6.560939 6.321018 4.954261 4.298536 0.000000 41 H 4.160460 4.771173 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826209 10.684091 8.967520 43 H 3.207753 6.965526 8.488076 10.552101 9.535268 41 42 43 41 H 0.000000 42 H 6.627398 0.000000 43 H 7.165599 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892661013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551825896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000027 -0.000021 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 992 511. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2838. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001194 -0.000000224 0.000000154 2 9 -0.000000281 -0.000001875 0.000000023 3 9 -0.000001279 0.000000668 -0.000000123 4 8 0.000000948 0.000000335 0.000000100 5 1 0.000001085 0.000000399 0.000000133 6 7 -0.000000039 0.000001211 -0.000000049 7 7 0.000000751 0.000000923 0.000000070 8 7 0.000000165 0.000001177 -0.000000009 9 7 0.000000070 0.000000060 0.000000100 10 7 -0.000000797 -0.000000791 -0.000000023 11 6 0.000000588 0.000000890 0.000000022 12 6 -0.000000210 0.000001402 -0.000000043 13 6 0.000000219 0.000001293 -0.000000051 14 6 0.000000282 0.000000619 -0.000000036 15 6 -0.000000315 0.000000052 -0.000000081 16 6 0.000000051 -0.000000746 0.000000051 17 6 -0.000000548 -0.000001341 -0.000000025 18 6 -0.000001269 -0.000001058 -0.000000152 19 6 -0.000001251 -0.000000484 -0.000000142 20 6 -0.000000864 0.000000156 -0.000000177 21 6 -0.000000016 0.000000466 0.000000045 22 6 0.000000367 0.000000035 -0.000000021 23 6 0.000001132 -0.000000420 0.000000180 24 6 0.000000446 -0.000000321 0.000000101 25 6 0.000000236 -0.000000399 0.000000012 26 6 0.000000666 -0.000000610 0.000000100 27 6 0.000000419 -0.000000691 0.000000092 28 6 -0.000000316 -0.000000579 0.000000030 29 6 -0.000000757 -0.000000409 -0.000000082 30 6 -0.000000493 -0.000000271 -0.000000034 31 6 -0.000000528 -0.000000773 -0.000000167 32 1 0.000000921 0.000000676 0.000000103 33 1 -0.000000728 0.000001668 -0.000000157 34 1 0.000000520 -0.000000800 0.000000098 35 1 -0.000001583 -0.000001462 -0.000000123 36 1 -0.000000376 0.000000779 -0.000000066 37 1 0.000001531 -0.000000708 0.000000204 38 1 0.000001229 -0.000000673 0.000000179 39 1 0.000000773 -0.000000883 0.000000120 40 1 -0.000001306 -0.000000315 -0.000000170 41 1 -0.000000844 -0.000000113 -0.000000104 42 1 -0.000000347 0.000001478 -0.000000094 43 1 0.000000556 0.000001657 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000030 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 20 85 DE= 3.87D-11 DEPred=-3.39D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00243 0.00343 0.00873 0.00996 Eigenvalues --- 0.01352 0.01552 0.01571 0.01617 0.01824 Eigenvalues --- 0.01858 0.01939 0.02024 0.02069 0.02095 Eigenvalues --- 0.02111 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02245 0.02257 0.02341 0.02380 Eigenvalues --- 0.02450 0.02519 0.02542 0.02614 0.02898 Eigenvalues --- 0.03121 0.03715 0.04474 0.05262 0.05410 Eigenvalues --- 0.05722 0.05861 0.06460 0.06566 0.07442 Eigenvalues --- 0.08051 0.08779 0.09245 0.10574 0.12023 Eigenvalues --- 0.12837 0.14581 0.15829 0.15876 0.15967 Eigenvalues --- 0.15998 0.16003 0.16012 0.16020 0.16124 Eigenvalues --- 0.16818 0.17319 0.18877 0.20426 0.21544 Eigenvalues --- 0.22017 0.22458 0.22717 0.22928 0.23699 Eigenvalues --- 0.23886 0.24254 0.24498 0.24608 0.24937 Eigenvalues --- 0.24999 0.25345 0.25978 0.27083 0.27876 Eigenvalues --- 0.29732 0.30176 0.31210 0.31655 0.33279 Eigenvalues --- 0.33430 0.33766 0.34358 0.34781 0.34969 Eigenvalues --- 0.35087 0.35251 0.35317 0.35376 0.35404 Eigenvalues --- 0.35428 0.35508 0.35661 0.35793 0.35983 Eigenvalues --- 0.36095 0.36533 0.37106 0.40333 0.42078 Eigenvalues --- 0.42538 0.44185 0.45796 0.46055 0.46515 Eigenvalues --- 0.47319 0.47741 0.48234 0.49263 0.50072 Eigenvalues --- 0.50437 0.51323 0.52281 0.53952 0.54258 Eigenvalues --- 0.54722 0.56872 0.57757 0.59285 0.60340 Eigenvalues --- 0.64604 0.67359 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.89647474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73228 0.26772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.575680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669558 5.269926 7.278492 2 9 0 -1.115084 8.032200 3.889964 3 9 0 3.891418 9.710674 3.949330 4 8 0 3.114486 5.648247 4.846611 5 1 0 3.310385 5.419890 3.916272 6 7 0 5.280768 7.424247 0.936314 7 7 0 4.419038 6.009508 2.463430 8 7 0 4.982847 7.078437 3.075648 9 7 0 2.048244 7.513491 8.466229 10 7 0 -0.476374 9.384218 15.405890 11 6 0 4.621251 6.267876 1.183419 12 6 0 5.485259 7.908086 2.148359 13 6 0 4.947658 7.189121 4.523466 14 6 0 3.542158 6.942823 5.040573 15 6 0 2.431922 8.037996 4.930420 16 6 0 1.069218 7.566259 4.581814 17 6 0 0.118717 8.445175 4.213981 18 6 0 0.358913 9.865675 4.401136 19 6 0 1.646232 10.254506 4.347271 20 6 0 2.669016 9.406418 4.438407 21 6 0 3.080888 7.565696 6.292469 22 6 0 2.302072 6.892506 7.351523 23 6 0 1.021376 5.485235 8.851888 24 6 0 1.322218 6.728948 9.333540 25 6 0 0.937314 7.281651 10.646636 26 6 0 0.399005 6.469719 11.652105 27 6 0 0.031724 7.005745 12.875783 28 6 0 0.204921 8.373574 13.114540 29 6 0 0.748782 9.193465 12.120328 30 6 0 1.110773 8.647283 10.898932 31 6 0 -0.171918 8.933116 14.382036 32 1 0 4.280345 5.596830 0.408730 33 1 0 5.976177 8.836685 2.397682 34 1 0 0.844814 6.509517 4.642402 35 1 0 -0.460534 10.489148 4.752864 36 1 0 3.714612 8.343864 6.705537 37 1 0 0.453306 4.697133 9.323784 38 1 0 0.273917 5.404858 11.488640 39 1 0 -0.383064 6.370462 13.650097 40 1 0 0.883658 10.252692 12.308041 41 1 0 1.533023 9.275196 10.123543 42 1 0 5.318218 8.173760 4.796100 43 1 0 5.597743 6.424142 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853943 4.948502 4.232262 0.000000 5 H 3.744239 5.139031 4.330072 0.977780 0.000000 6 N 7.609544 7.071109 4.029430 4.810132 4.096341 7 N 5.593876 6.062408 4.023047 2.740787 1.920290 8 N 5.649115 6.225555 2.980471 2.944915 2.500912 9 N 2.566653 5.587299 5.350447 4.209233 5.165102 10 N 9.358793 11.612599 12.265274 11.762233 12.730544 11 C 6.845313 6.583598 4.476134 4.009146 3.147370 12 C 6.916483 6.827381 3.005520 4.243583 3.747895 13 C 4.692485 6.153775 2.793475 2.416450 2.485866 14 C 3.363555 4.919405 2.995629 1.377117 1.907118 15 C 3.709024 3.696463 2.427038 2.486728 2.941883 16 C 3.592440 2.338147 3.600467 2.816382 3.173749 17 C 4.677451 1.340821 3.988082 4.147006 4.407690 18 C 5.578340 2.407404 3.564652 5.057502 5.358292 19 C 5.782615 3.573884 2.344135 4.860322 5.131148 20 C 5.116206 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857555 3.278444 2.401717 3.209902 22 C 1.743036 4.995824 4.694998 2.912522 3.871207 23 C 1.715247 5.972620 7.080011 4.522160 5.440969 24 C 2.544133 6.105033 6.669422 4.951027 5.917198 25 C 3.990941 7.101287 7.712379 6.406901 7.375325 26 C 4.709809 8.061306 9.057233 7.373155 8.331950 27 C 6.084836 9.116673 10.094327 8.707114 9.671473 28 C 6.770321 9.324792 9.968910 9.178869 10.147724 29 C 6.299632 8.518300 8.769771 8.430427 9.386598 30 C 4.982606 7.379594 7.560407 7.045543 8.000744 31 C 8.201849 10.572833 11.223041 10.607316 11.575898 32 H 7.356406 6.867364 5.441583 4.588753 3.643485 33 H 7.422335 7.291097 2.741841 4.934842 4.592065 34 H 3.027500 2.593440 4.473204 2.436165 2.791701 35 H 6.177084 2.685075 4.493459 6.018627 6.373154 36 H 3.736257 5.599157 3.081576 3.328980 4.061161 37 H 2.447566 6.565739 8.114244 5.294486 6.158446 38 H 4.437495 8.159175 9.405719 7.228044 8.158500 39 H 6.783936 9.927609 11.114544 9.500306 10.454305 40 H 7.123339 8.932501 8.899913 9.047124 9.983325 41 H 4.914788 6.885856 6.623637 6.595589 7.520147 42 H 5.282730 6.498346 2.261611 3.352193 3.519843 43 H 4.706722 6.984697 3.837679 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153010 0.000000 10 N 15.695693 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426472 12 C 1.320973 2.200158 1.341865 7.203073 14.611029 13 C 3.610250 2.432011 1.452469 4.904814 12.355797 14 C 4.483243 2.877787 2.440268 3.780551 11.381951 15 C 4.944238 3.761573 3.296688 3.595033 10.954724 16 C 5.571983 4.258206 4.221730 4.006240 11.083972 17 C 6.199368 5.243059 5.179145 4.761589 11.246988 18 C 6.495400 5.925314 5.559351 4.991152 11.046905 19 C 5.731915 5.409003 4.778853 4.963929 11.294065 20 C 4.797385 4.301408 3.553930 4.493538 11.409629 21 C 5.792053 4.344411 3.768662 2.407137 9.950656 22 C 7.092974 5.399508 5.050172 1.301007 8.877004 23 C 9.195570 7.254748 7.183070 2.305865 7.771760 24 C 9.309509 7.570092 7.258344 1.376535 6.867228 25 C 10.638434 8.983630 8.586471 2.458066 5.391641 26 C 11.814013 10.040130 9.743601 3.736208 4.832338 27 C 13.049081 11.342756 10.980052 4.875277 3.509521 28 C 13.227798 11.695886 11.193092 5.073892 2.595351 29 C 12.196360 10.810367 10.208178 4.226506 3.511738 30 C 10.869151 9.437170 8.868935 2.842953 4.834746 31 C 14.587526 13.102577 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182876 33 H 2.148062 3.228302 2.130206 7.348930 14.530956 34 H 5.852308 4.215804 4.461133 4.132537 11.218828 35 H 7.544682 7.008488 6.639006 5.379366 10.710185 36 H 6.048345 4.892945 4.047940 2.562487 9.713024 37 H 10.054411 8.032049 8.076296 3.348298 7.734667 38 H 11.853188 9.949977 9.785363 4.090176 5.634100 39 H 13.958142 12.179162 11.879108 5.838686 3.489160 40 H 12.516024 11.288042 10.588500 4.859938 3.492936 41 H 10.093402 8.813122 8.148611 2.473003 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149491 43 H 4.155090 2.788912 2.084426 5.109002 12.443512 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686843 4.132748 2.686099 1.563381 0.000000 16 C 5.084470 5.053709 3.897170 2.591247 1.483585 17 C 5.847885 5.775382 4.999212 3.828872 2.455605 18 C 6.439363 5.931829 5.313708 4.368637 2.813880 19 C 5.895246 5.007897 4.508552 3.878459 2.422868 20 C 4.925101 3.926901 3.180542 2.682215 1.473387 21 C 5.491762 4.803320 2.599233 1.472408 1.580950 22 C 6.619235 6.183608 3.883943 2.623135 2.681558 23 C 8.507470 8.410337 6.087212 4.796356 4.887141 24 C 8.804582 8.387377 6.040892 4.837710 4.725729 25 C 10.205469 9.659034 7.320152 6.190958 5.956596 26 C 11.289884 10.874745 8.486770 7.335911 7.195367 27 C 12.582511 12.067846 9.693360 8.585897 8.363928 28 C 12.895332 12.180139 9.884485 8.852861 8.488344 29 C 11.965411 11.114252 8.908438 7.936704 7.474146 30 C 10.600766 9.810967 7.582512 6.567891 6.143274 31 C 14.292707 13.517293 11.244686 10.247857 9.844505 32 H 1.080122 3.133693 4.462259 4.879609 5.460919 33 H 3.147863 1.079564 2.879458 4.061531 4.428816 34 H 5.126835 5.450687 4.160449 2.760790 2.222187 35 H 7.508969 6.985541 6.339664 5.355440 3.795520 36 H 5.968711 4.908459 2.759577 2.182834 2.211310 37 H 9.279253 9.333675 7.032229 5.738469 5.863270 38 H 11.217918 10.984766 8.575610 7.390826 7.389226 39 H 13.433977 13.003518 10.601046 9.479392 9.313302 40 H 12.393772 11.396976 9.300600 8.416588 7.856927 41 H 9.925066 9.005150 6.882754 5.942489 5.413613 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900790 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723984 4.034377 3.615485 2.644890 22 C 3.105666 4.125772 4.617400 4.556172 3.865313 23 C 4.750419 5.575502 6.279834 6.589990 6.129373 24 C 4.831562 5.532064 5.924155 6.115343 5.739776 25 C 6.072928 6.588091 6.783657 7.001602 6.786423 26 C 7.186139 7.701083 8.006914 8.321105 8.112619 27 C 8.377379 8.781021 8.950189 9.268042 9.160123 28 C 8.614300 8.901264 8.841577 9.081866 9.078206 29 C 7.718787 7.966633 7.758208 7.896306 7.921146 30 C 6.409081 6.761183 6.653655 6.767137 6.689005 31 C 9.972616 10.183904 10.038417 10.283397 10.352327 32 H 5.621800 6.317607 7.038465 6.644141 5.774742 33 H 5.519300 6.145085 6.051968 4.955758 3.927655 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375909 4.345905 3.672897 2.713332 37 H 5.576514 6.345854 7.138291 7.554677 7.138182 38 H 7.280687 7.885955 8.374893 8.740794 8.453092 39 H 9.261360 9.674528 9.915156 10.283307 10.167962 40 H 8.182049 8.328629 7.933743 7.997210 8.113866 41 H 5.817760 6.132872 5.871383 5.859793 5.799005 42 H 4.297555 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886939 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125493 4.133103 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319298 7.334489 9.050981 9.470187 10.900881 33 H 5.016721 6.466794 8.799947 8.614407 9.790481 34 H 2.972922 3.099939 4.335908 4.720470 6.054384 35 H 4.843411 5.226935 6.636053 6.188691 6.854091 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288759 4.841719 2.741827 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890043 4.632145 3.404443 41 H 4.471622 3.735336 4.030223 2.674308 2.145395 42 H 2.759440 4.155590 6.491566 6.216418 7.363215 43 H 3.069493 4.100688 6.082484 6.126100 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246254 13.629270 12.750265 11.375228 33 H 11.061272 12.185215 12.180843 11.044583 9.796902 34 H 7.023977 8.288299 8.698350 7.945576 6.617019 35 H 8.030824 8.852018 8.650786 7.577649 6.605727 36 H 6.242932 7.309320 7.307129 6.232009 4.945362 37 H 2.926789 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608554 9.725870 9.766380 8.692747 7.427743 43 H 8.476817 9.696883 9.971559 9.082846 7.770747 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088015 5.528097 6.065095 0.000000 35 H 9.758355 8.079741 7.050445 4.189702 0.000000 36 H 8.624440 6.893187 4.890314 3.982097 5.083997 37 H 6.627245 9.743401 9.777980 5.035210 7.434773 38 H 4.584661 11.783579 11.266709 6.958244 8.471133 39 H 2.673483 14.059861 13.158231 9.092061 9.804607 40 H 2.675253 13.221503 11.231832 8.530820 7.677464 41 H 4.599849 10.745034 8.923163 6.177824 5.855948 42 H 11.072867 5.192954 2.573867 4.775424 6.225501 43 H 11.332234 4.806733 3.537305 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584391 2.284657 0.000000 39 H 8.301336 4.713442 2.456809 0.000000 40 H 6.560943 6.321015 4.954261 4.298536 0.000000 41 H 4.160466 4.771171 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826204 10.684089 8.967527 43 H 3.207754 6.965528 8.488071 10.552100 9.535278 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165610 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893675776 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552840609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1802 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001229 -0.000000227 0.000000150 2 9 -0.000000290 -0.000001884 0.000000014 3 9 -0.000001190 0.000000700 -0.000000153 4 8 0.000001004 0.000000360 0.000000104 5 1 0.000001068 0.000000390 0.000000132 6 7 -0.000000034 0.000001255 -0.000000077 7 7 0.000000829 0.000000897 0.000000080 8 7 0.000000117 0.000001211 -0.000000025 9 7 0.000000078 0.000000033 -0.000000026 10 7 -0.000000756 -0.000000840 -0.000000107 11 6 0.000000618 0.000000836 0.000000071 12 6 -0.000000291 0.000001389 -0.000000021 13 6 0.000000189 0.000001292 -0.000000036 14 6 0.000000238 0.000000489 0.000000008 15 6 -0.000000178 0.000000094 0.000000008 16 6 -0.000000069 -0.000000712 0.000000060 17 6 -0.000000461 -0.000001285 0.000000004 18 6 -0.000001203 -0.000001019 -0.000000115 19 6 -0.000001437 -0.000000497 -0.000000162 20 6 -0.000000953 0.000000126 -0.000000181 21 6 0.000000029 0.000000437 -0.000000062 22 6 0.000000300 0.000000122 0.000000050 23 6 0.000001125 -0.000000449 0.000000138 24 6 0.000000477 -0.000000287 0.000000089 25 6 0.000000225 -0.000000381 0.000000032 26 6 0.000000649 -0.000000591 0.000000077 27 6 0.000000380 -0.000000811 0.000000025 28 6 -0.000000273 -0.000000638 -0.000000077 29 6 -0.000000669 -0.000000351 -0.000000142 30 6 -0.000000459 -0.000000318 -0.000000065 31 6 -0.000000642 -0.000000614 0.000000156 32 1 0.000000929 0.000000657 0.000000080 33 1 -0.000000744 0.000001701 -0.000000141 34 1 0.000000521 -0.000000828 0.000000080 35 1 -0.000001539 -0.000001493 -0.000000145 36 1 -0.000000399 0.000000792 -0.000000075 37 1 0.000001533 -0.000000734 0.000000214 38 1 0.000001165 -0.000000670 0.000000171 39 1 0.000000702 -0.000000880 0.000000135 40 1 -0.000001251 -0.000000292 -0.000000125 41 1 -0.000000792 -0.000000118 -0.000000087 42 1 -0.000000341 0.000001496 -0.000000086 43 1 0.000000568 0.000001643 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000049 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 20 86 DE= -3.00D-11 DEPred=-4.58D-12 R= 6.56D+00 Trust test= 6.56D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00226 0.00456 0.00846 0.01023 Eigenvalues --- 0.01333 0.01534 0.01571 0.01631 0.01824 Eigenvalues --- 0.01857 0.01938 0.02011 0.02066 0.02094 Eigenvalues --- 0.02112 0.02151 0.02164 0.02197 0.02210 Eigenvalues --- 0.02212 0.02244 0.02268 0.02342 0.02381 Eigenvalues --- 0.02440 0.02520 0.02542 0.02610 0.02878 Eigenvalues --- 0.03084 0.03716 0.04500 0.05251 0.05440 Eigenvalues --- 0.05723 0.05865 0.06458 0.06557 0.07483 Eigenvalues --- 0.08040 0.08761 0.09237 0.10436 0.11994 Eigenvalues --- 0.12840 0.14538 0.15823 0.15883 0.15968 Eigenvalues --- 0.15997 0.16003 0.16012 0.16021 0.16125 Eigenvalues --- 0.16811 0.17304 0.18851 0.20427 0.21576 Eigenvalues --- 0.22020 0.22452 0.22702 0.22931 0.23705 Eigenvalues --- 0.23894 0.24262 0.24502 0.24611 0.24942 Eigenvalues --- 0.24993 0.25327 0.25974 0.27057 0.27863 Eigenvalues --- 0.29746 0.30190 0.31230 0.31651 0.33283 Eigenvalues --- 0.33422 0.33769 0.34357 0.34797 0.34961 Eigenvalues --- 0.35082 0.35251 0.35320 0.35370 0.35405 Eigenvalues --- 0.35428 0.35513 0.35665 0.35792 0.35985 Eigenvalues --- 0.36104 0.36533 0.37110 0.40342 0.42087 Eigenvalues --- 0.42540 0.44423 0.45794 0.46070 0.46507 Eigenvalues --- 0.47221 0.47746 0.48236 0.49244 0.50074 Eigenvalues --- 0.50392 0.51319 0.52278 0.53912 0.54231 Eigenvalues --- 0.54757 0.56883 0.57832 0.59312 0.60355 Eigenvalues --- 0.64635 0.67332 1.28444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.59399735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16889918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 -0.00000 0.00000 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0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000031 0.000004 NO Predicted change in Energy=-2.394574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669559 5.269932 7.278486 2 9 0 -1.115099 8.032181 3.889979 3 9 0 3.891391 9.710681 3.949302 4 8 0 3.114496 5.648252 4.846612 5 1 0 3.310403 5.419888 3.916277 6 7 0 5.280780 7.424235 0.936315 7 7 0 4.419068 6.009496 2.463441 8 7 0 4.982852 7.078443 3.075650 9 7 0 2.048238 7.513497 8.466225 10 7 0 -0.476350 9.384211 15.405899 11 6 0 4.621285 6.267853 1.183428 12 6 0 5.485254 7.908091 2.148355 13 6 0 4.947656 7.189140 4.523467 14 6 0 3.542156 6.942832 5.040570 15 6 0 2.431915 8.037997 4.930412 16 6 0 1.069210 7.566252 4.581814 17 6 0 0.118702 8.445163 4.213989 18 6 0 0.358891 9.865665 4.401145 19 6 0 1.646207 10.254501 4.347270 20 6 0 2.668997 9.406420 4.438395 21 6 0 3.080881 7.565706 6.292465 22 6 0 2.302067 6.892514 7.351518 23 6 0 1.021375 5.485238 8.851882 24 6 0 1.322214 6.728952 9.333535 25 6 0 0.937312 7.281652 10.646633 26 6 0 0.398958 6.469729 11.652085 27 6 0 0.031683 7.005753 12.875765 28 6 0 0.204931 8.373572 13.114543 29 6 0 0.748836 9.193454 12.120348 30 6 0 1.110820 8.647274 10.898949 31 6 0 -0.171900 8.933111 14.382043 32 1 0 4.280397 5.596792 0.408744 33 1 0 5.976153 8.836703 2.397672 34 1 0 0.844814 6.509508 4.642399 35 1 0 -0.460557 10.489133 4.752881 36 1 0 3.714601 8.343878 6.705532 37 1 0 0.453311 4.697132 9.323777 38 1 0 0.273827 5.404875 11.488604 39 1 0 -0.383140 6.370476 13.650065 40 1 0 0.883751 10.252674 12.308076 41 1 0 1.533102 9.275182 10.123573 42 1 0 5.318203 8.173785 4.796094 43 1 0 5.597748 6.424173 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183274 0.000000 3 F 5.978316 5.280703 0.000000 4 O 2.853941 4.948509 4.232265 0.000000 5 H 3.744237 5.139050 4.330074 0.977780 0.000000 6 N 7.609539 7.071139 4.029433 4.810128 4.096336 7 N 5.593874 6.062448 4.023058 2.740787 1.920289 8 N 5.649111 6.225573 2.980475 2.944913 2.500908 9 N 2.566653 5.587286 5.350460 4.209232 5.165102 10 N 9.358795 11.612597 12.265291 11.762232 12.730544 11 C 6.845310 6.583644 4.476144 4.009144 3.147367 12 C 6.916478 6.827394 3.005518 4.243579 3.747890 13 C 4.692484 6.153781 2.793480 2.416451 2.485865 14 C 3.363552 4.919407 2.995634 1.377117 1.907118 15 C 3.709020 3.696464 2.427039 2.486729 2.941888 16 C 3.592429 2.338148 3.600465 2.816387 3.173762 17 C 4.677435 1.340821 3.988080 4.147012 4.407707 18 C 5.578325 2.407405 3.564652 5.057507 5.358307 19 C 5.782604 3.573882 2.344135 4.860324 5.131158 20 C 5.116202 4.063087 1.351309 3.806433 4.071417 21 C 2.869608 4.857550 3.278453 2.401718 3.209903 22 C 1.743036 4.995811 4.695007 2.912522 3.871208 23 C 1.715247 5.972598 7.080018 4.522158 5.440966 24 C 2.544133 6.105015 6.669433 4.951026 5.917197 25 C 3.990942 7.101272 7.712393 6.406899 7.375325 26 C 4.709809 8.061261 9.057247 7.373155 8.331950 27 C 6.084837 9.116635 10.094341 8.707114 9.671473 28 C 6.770323 9.324785 9.968926 9.178868 10.147724 29 C 6.299634 8.518321 8.769787 8.430423 9.386597 30 C 4.982608 7.379616 7.560424 7.045540 8.000743 31 C 8.201851 10.572829 11.223058 10.607315 11.575898 32 H 7.356404 6.867422 5.441595 4.588752 3.643483 33 H 7.422329 7.291097 2.741829 4.934837 4.592059 34 H 3.027492 2.593440 4.473201 2.436169 2.791712 35 H 6.177065 2.685076 4.493459 6.018630 6.373169 36 H 3.736257 5.599152 3.081592 3.328980 4.061161 37 H 2.447565 6.565716 8.114250 5.294482 6.158442 38 H 4.437496 8.159103 9.405733 7.228048 8.158502 39 H 6.783936 9.927554 11.114557 9.500307 10.454306 40 H 7.123341 8.932545 8.899930 9.047119 9.983324 41 H 4.914791 6.885907 6.623655 6.595585 7.520146 42 H 5.282731 6.498344 2.261614 3.352193 3.519842 43 H 4.706724 6.984704 3.837683 2.603985 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626935 6.153010 0.000000 10 N 15.695698 14.242930 13.680442 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823767 15.426478 12 C 1.320973 2.200158 1.341864 7.203073 14.611027 13 C 3.610250 2.432010 1.452469 4.904811 12.355788 14 C 4.483244 2.877792 2.440268 3.780550 11.381949 15 C 4.944245 3.761588 3.296691 3.595035 10.954730 16 C 5.571997 4.258232 4.221739 4.006236 11.083977 17 C 6.199395 5.243095 5.179160 4.761577 11.246988 18 C 6.495431 5.925350 5.559367 4.991139 11.046902 19 C 5.731940 5.409033 4.778866 4.963922 11.294066 20 C 4.797399 4.301428 3.553938 4.493541 11.409638 21 C 5.792056 4.344417 3.768662 2.407138 9.950655 22 C 7.092975 5.399511 5.050171 1.301007 8.877004 23 C 9.195567 7.254747 7.183067 2.305865 7.771764 24 C 9.309510 7.570094 7.258343 1.376535 6.867229 25 C 10.638436 8.983632 8.586470 2.458066 5.391642 26 C 11.814017 10.040134 9.743605 3.736212 4.832338 27 C 13.049085 11.342759 10.980055 4.875279 3.509521 28 C 13.227802 11.695888 11.193090 5.073891 2.595351 29 C 12.196363 10.810368 10.208170 4.226502 3.511739 30 C 10.869153 9.437171 8.868927 2.842948 4.834747 31 C 14.587530 13.102579 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182887 33 H 2.148062 3.228302 2.130206 7.348927 14.530951 34 H 5.852314 4.215823 4.461138 4.132537 11.218838 35 H 7.544715 7.008524 6.639021 5.379348 10.710177 36 H 6.048349 4.892949 4.047941 2.562487 9.713020 37 H 10.054406 8.032045 8.076291 3.348298 7.734674 38 H 11.853194 9.949983 9.785374 4.090183 5.634099 39 H 13.958146 12.179166 11.879113 5.838690 3.489160 40 H 12.516026 11.288041 10.588487 4.859933 3.492937 41 H 10.093404 8.813122 8.148598 2.472994 5.652677 42 H 3.932064 3.306640 2.066921 4.959689 12.149483 43 H 4.155089 2.788908 2.084426 5.108994 12.443492 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061731 3.615559 1.517726 0.000000 15 C 4.686858 4.132747 2.686097 1.563380 0.000000 16 C 5.084496 5.053713 3.897173 2.591249 1.483586 17 C 5.847925 5.775394 4.999217 3.828874 2.455606 18 C 6.439406 5.931843 5.313710 4.368638 2.813880 19 C 5.895281 5.007908 4.508553 3.878459 2.422866 20 C 4.925123 3.926904 3.180543 2.682217 1.473387 21 C 5.491768 4.803320 2.599230 1.472408 1.580950 22 C 6.619238 6.183606 3.883941 2.623134 2.681557 23 C 8.507468 8.410333 6.087211 4.796354 4.887139 24 C 8.804585 8.387376 6.040890 4.837710 4.725730 25 C 10.205473 9.659034 7.320148 6.190957 5.956599 26 C 11.289888 10.874749 8.486777 7.335915 7.195364 27 C 12.582515 12.067849 9.693363 8.585899 8.363927 28 C 12.895338 12.180138 9.884478 8.852860 8.488349 29 C 11.965418 11.114246 8.908421 7.936699 7.474156 30 C 10.600772 9.810962 7.582495 6.567886 6.143284 31 C 14.292713 13.517292 11.244678 10.247855 9.844511 32 H 1.080122 3.133693 4.462259 4.879614 5.460939 33 H 3.147863 1.079565 2.879458 4.061527 4.428807 34 H 5.126851 5.450686 4.160451 2.760790 2.222188 35 H 7.509015 6.985556 6.339664 5.355439 3.795520 36 H 5.968717 4.908460 2.759574 2.182834 2.211311 37 H 9.279249 9.333670 7.032227 5.738466 5.863268 38 H 11.217922 10.984777 8.575629 7.390834 7.389219 39 H 13.433981 13.003524 10.601055 9.479396 9.313297 40 H 12.393779 11.396966 9.300575 8.416580 7.856941 41 H 9.925073 9.005139 6.882726 5.942480 5.413631 42 H 4.143625 2.666275 1.086811 2.174709 2.892601 43 H 3.900786 3.178355 1.093416 2.121671 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640671 3.723978 4.034369 3.615480 2.644891 22 C 3.105659 4.125760 4.617387 4.556163 3.865313 23 C 4.750409 5.575484 6.279816 6.589979 6.129371 24 C 4.831556 5.532049 5.924140 6.115334 5.739778 25 C 6.072925 6.588079 6.783643 7.001596 6.786426 26 C 7.186121 7.701049 8.006880 8.321085 8.112616 27 C 8.377365 8.780993 8.950160 9.268025 9.160122 28 C 8.614303 8.901260 8.841570 9.081864 9.078212 29 C 7.718803 7.966651 7.758223 7.896319 7.921160 30 C 6.409098 6.761201 6.653671 6.767150 6.689019 31 C 9.972620 10.183902 10.038412 10.283397 10.352335 32 H 5.621833 6.317659 7.038519 6.644185 5.774769 33 H 5.519294 6.145083 6.051967 4.955756 3.927647 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326451 36 H 3.480369 4.375904 4.345898 3.672892 2.713336 37 H 5.576504 6.345836 7.138274 7.554666 7.138180 38 H 7.280655 7.885901 8.374841 8.740764 8.453085 39 H 9.261338 9.674487 9.915114 10.283283 10.167957 40 H 8.182077 8.328664 7.933777 7.997236 8.113885 41 H 5.817794 6.132914 5.871424 5.859824 5.799028 42 H 4.297552 5.239018 5.254829 4.244334 2.943744 43 H 4.685360 5.886943 6.292713 5.536930 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540729 1.475755 0.000000 26 C 6.092570 4.721805 3.032781 2.509038 1.399992 27 C 7.276744 5.973673 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213380 4.271899 2.796293 29 C 6.484769 5.518024 4.950558 3.764155 2.421229 30 C 5.125489 4.133101 3.767885 2.484989 1.399533 31 C 8.825625 7.727407 6.625286 5.707725 4.232134 32 H 6.319306 7.334494 9.050980 9.470191 10.900887 33 H 5.016716 6.466790 8.799942 8.614404 9.790478 34 H 2.972922 3.099937 4.335902 4.720468 6.054386 35 H 4.843400 5.226918 6.636030 6.188669 6.854070 36 H 1.085254 2.125795 4.475724 3.903575 4.936996 37 H 4.931704 3.482443 1.080043 2.209837 2.943459 38 H 6.288769 4.841726 2.741823 2.737995 2.161347 39 H 8.219629 6.866917 5.077290 4.655016 3.405061 40 H 6.945125 6.153841 5.890048 4.632145 3.404444 41 H 4.471612 3.735331 4.030228 2.674308 2.145395 42 H 2.759437 4.155590 6.491566 6.216417 7.363213 43 H 3.069488 4.100684 6.082481 6.126094 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926453 13.246258 13.629279 12.750277 11.375239 33 H 11.061276 12.185218 12.180839 11.044571 9.796891 34 H 7.023963 8.288290 8.698357 7.945597 6.617040 35 H 8.030777 8.851976 8.650773 7.577664 6.605741 36 H 6.242940 7.309326 7.307126 6.231996 4.945349 37 H 2.926785 4.257243 5.286569 5.303306 4.303151 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608565 9.725877 9.766374 8.692729 7.427725 43 H 8.476824 9.696885 9.971543 9.082815 7.770716 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088023 5.528120 6.065087 0.000000 35 H 9.758344 8.079799 7.050444 4.189703 0.000000 36 H 8.624436 6.893195 4.890312 3.982098 5.083985 37 H 6.627251 9.743397 9.777974 5.035204 7.434751 38 H 4.584660 11.783579 11.266722 6.958215 8.471066 39 H 2.673483 14.059863 13.158238 9.092043 9.804551 40 H 2.675254 13.221518 11.231814 8.530851 7.677503 41 H 4.599849 10.745049 8.923145 6.177860 5.855995 42 H 11.072859 5.192955 2.573867 4.775421 6.225493 43 H 11.332215 4.806729 3.537308 4.764085 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584409 2.284642 0.000000 39 H 8.301345 4.713438 2.456808 0.000000 40 H 6.560924 6.321026 4.954261 4.298536 0.000000 41 H 4.160441 4.771180 4.292827 4.954337 2.479759 42 H 2.499285 7.500281 8.826227 10.684102 8.967498 43 H 3.207745 6.965525 8.488096 10.552111 9.535234 41 42 43 41 H 0.000000 42 H 6.627374 0.000000 43 H 7.165564 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890550031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549715051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000016 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1172 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3344 2661. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001135 -0.000000171 0.000000192 2 9 -0.000000279 -0.000001918 0.000000045 3 9 -0.000001116 0.000000656 -0.000000161 4 8 0.000000785 0.000000428 0.000000137 5 1 0.000001126 0.000000363 0.000000044 6 7 0.000000054 0.000001132 0.000000044 7 7 0.000000723 0.000000807 0.000000120 8 7 0.000000320 0.000001142 -0.000000141 9 7 0.000000039 0.000000068 0.000000088 10 7 -0.000000781 -0.000000799 -0.000000089 11 6 0.000000438 0.000000997 -0.000000024 12 6 -0.000000208 0.000001570 -0.000000037 13 6 0.000000086 0.000001249 0.000000002 14 6 0.000000563 0.000000866 -0.000000001 15 6 -0.000000654 -0.000000232 -0.000000045 16 6 0.000000136 -0.000000742 -0.000000096 17 6 -0.000000526 -0.000001033 -0.000000092 18 6 -0.000001329 -0.000001358 -0.000000119 19 6 -0.000001389 -0.000000291 -0.000000187 20 6 -0.000000828 0.000000085 -0.000000057 21 6 -0.000000070 0.000000416 0.000000176 22 6 0.000000568 0.000000010 -0.000000051 23 6 0.000001092 -0.000000499 0.000000261 24 6 0.000000483 -0.000000263 0.000000014 25 6 0.000000217 -0.000000412 0.000000072 26 6 0.000000644 -0.000000605 0.000000103 27 6 0.000000402 -0.000000703 0.000000096 28 6 -0.000000301 -0.000000611 -0.000000033 29 6 -0.000000755 -0.000000399 -0.000000112 30 6 -0.000000480 -0.000000256 -0.000000059 31 6 -0.000000570 -0.000000748 -0.000000040 32 1 0.000000926 0.000000668 0.000000097 33 1 -0.000000709 0.000001635 -0.000000199 34 1 0.000000508 -0.000000821 0.000000128 35 1 -0.000001509 -0.000001470 -0.000000133 36 1 -0.000000383 0.000000785 -0.000000084 37 1 0.000001529 -0.000000718 0.000000226 38 1 0.000001261 -0.000000691 0.000000165 39 1 0.000000781 -0.000000874 0.000000137 40 1 -0.000001314 -0.000000299 -0.000000159 41 1 -0.000000840 -0.000000114 -0.000000096 42 1 -0.000000333 0.000001484 -0.000000123 43 1 0.000000559 0.000001666 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000687 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 0.000000056 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 20 87 DE= -2.41D-11 DEPred=-2.39D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00243 0.00353 0.00879 0.01010 Eigenvalues --- 0.01355 0.01557 0.01572 0.01622 0.01823 Eigenvalues --- 0.01858 0.01939 0.02031 0.02072 0.02097 Eigenvalues --- 0.02111 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02245 0.02259 0.02342 0.02380 Eigenvalues --- 0.02455 0.02520 0.02546 0.02614 0.02887 Eigenvalues --- 0.03060 0.03702 0.04542 0.05273 0.05423 Eigenvalues --- 0.05723 0.05864 0.06459 0.06555 0.07457 Eigenvalues --- 0.08054 0.08754 0.09247 0.10524 0.12062 Eigenvalues --- 0.12845 0.14530 0.15825 0.15881 0.15967 Eigenvalues --- 0.15998 0.16003 0.16012 0.16020 0.16124 Eigenvalues --- 0.16793 0.17305 0.18866 0.20415 0.21498 Eigenvalues --- 0.22018 0.22456 0.22717 0.22929 0.23698 Eigenvalues --- 0.23889 0.24271 0.24497 0.24611 0.24940 Eigenvalues --- 0.24989 0.25318 0.25975 0.27021 0.27871 Eigenvalues --- 0.29759 0.30190 0.31229 0.31628 0.33284 Eigenvalues --- 0.33340 0.33789 0.34358 0.34789 0.34960 Eigenvalues --- 0.35074 0.35254 0.35319 0.35363 0.35405 Eigenvalues --- 0.35428 0.35512 0.35665 0.35793 0.35988 Eigenvalues --- 0.36097 0.36540 0.37103 0.40323 0.42081 Eigenvalues --- 0.42539 0.44389 0.45798 0.46036 0.46508 Eigenvalues --- 0.47272 0.47647 0.48215 0.49171 0.50096 Eigenvalues --- 0.50383 0.51300 0.52268 0.53897 0.54262 Eigenvalues --- 0.54540 0.56887 0.57718 0.59259 0.60344 Eigenvalues --- 0.64582 0.67375 1.28443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.87887775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19932982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 -0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 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0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.635283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669549 5.269927 7.278492 2 9 0 -1.115079 8.032198 3.889946 3 9 0 3.891425 9.710674 3.949345 4 8 0 3.114485 5.648247 4.846611 5 1 0 3.310382 5.419890 3.916271 6 7 0 5.280767 7.424251 0.936317 7 7 0 4.419035 6.009510 2.463430 8 7 0 4.982846 7.078438 3.075650 9 7 0 2.048243 7.513489 8.466231 10 7 0 -0.476366 9.384217 15.405894 11 6 0 4.621249 6.267880 1.183419 12 6 0 5.485258 7.908088 2.148362 13 6 0 4.947658 7.189119 4.523468 14 6 0 3.542157 6.942822 5.040574 15 6 0 2.431922 8.037995 4.930420 16 6 0 1.069219 7.566258 4.581809 17 6 0 0.118721 8.445174 4.213969 18 6 0 0.358916 9.865674 4.401123 19 6 0 1.646235 10.254507 4.347267 20 6 0 2.669018 9.406417 4.438410 21 6 0 3.080886 7.565694 6.292471 22 6 0 2.302069 6.892505 7.351524 23 6 0 1.021368 5.485236 8.851888 24 6 0 1.322215 6.728948 9.333541 25 6 0 0.937313 7.281651 10.646638 26 6 0 0.399012 6.469718 11.652110 27 6 0 0.031733 7.005743 12.875788 28 6 0 0.204924 8.373574 13.114543 29 6 0 0.748778 9.193466 12.120328 30 6 0 1.110767 8.647284 10.898932 31 6 0 -0.171912 8.933115 14.382040 32 1 0 4.280343 5.596836 0.408729 33 1 0 5.976177 8.836687 2.397686 34 1 0 0.844814 6.509516 4.642398 35 1 0 -0.460533 10.489147 4.752845 36 1 0 3.714610 8.343862 6.705539 37 1 0 0.453295 4.697136 9.323783 38 1 0 0.273930 5.404856 11.488647 39 1 0 -0.383048 6.370460 13.650105 40 1 0 0.883649 10.252694 12.308039 41 1 0 1.533011 9.275198 10.123539 42 1 0 5.318219 8.173756 4.796104 43 1 0 5.597742 6.424139 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978310 5.280709 0.000000 4 O 2.853947 4.948499 4.232262 0.000000 5 H 3.744242 5.139022 4.330073 0.977780 0.000000 6 N 7.609546 7.071094 4.029435 4.810132 4.096341 7 N 5.593879 6.062395 4.023050 2.740787 1.920290 8 N 5.649118 6.225546 2.980472 2.944915 2.500912 9 N 2.566653 5.587311 5.350439 4.209234 5.165102 10 N 9.358793 11.612621 12.265264 11.762234 12.730545 11 C 6.845316 6.583583 4.476139 4.009146 3.147370 12 C 6.916485 6.827369 3.005522 4.243583 3.747895 13 C 4.692489 6.153772 2.793472 2.416450 2.485866 14 C 3.363557 4.919404 2.995626 1.377117 1.907118 15 C 3.709024 3.696462 2.427038 2.486727 2.941880 16 C 3.592441 2.338147 3.600469 2.816380 3.173743 17 C 4.677453 1.340821 3.988084 4.147004 4.407683 18 C 5.578342 2.407404 3.564652 5.057500 5.358285 19 C 5.782617 3.573885 2.344135 4.860322 5.131146 20 C 5.116205 4.063087 1.351309 3.806431 4.071409 21 C 2.869609 4.857558 3.278438 2.401717 3.209901 22 C 1.743036 4.995830 4.694992 2.912523 3.871208 23 C 1.715247 5.972628 7.080006 4.522163 5.440971 24 C 2.544132 6.105046 6.669415 4.951029 5.917199 25 C 3.990941 7.101304 7.712371 6.406902 7.375326 26 C 4.709808 8.061327 9.057225 7.373156 8.331951 27 C 6.084836 9.116696 10.094318 8.707115 9.671474 28 C 6.770321 9.324813 9.968901 9.178870 10.147725 29 C 6.299631 8.518315 8.769761 8.430428 9.386599 30 C 4.982606 7.379607 7.560398 7.045545 8.000745 31 C 8.201849 10.572854 11.223031 10.607317 11.575899 32 H 7.356409 6.867346 5.441589 4.588754 3.643486 33 H 7.422337 7.291087 2.741841 4.934842 4.592065 34 H 3.027500 2.593439 4.473206 2.436163 2.791696 35 H 6.177087 2.685074 4.493459 6.018626 6.373148 36 H 3.736258 5.599160 3.081566 3.328980 4.061160 37 H 2.447566 6.565746 8.114240 5.294489 6.158450 38 H 4.437495 8.159199 9.405712 7.228045 8.158501 39 H 6.783936 9.927635 11.114535 9.500307 10.454307 40 H 7.123339 8.932514 8.899902 9.047125 9.983326 41 H 4.914788 6.885863 6.623627 6.595591 7.520148 42 H 5.282733 6.498345 2.261606 3.352193 3.519843 43 H 4.706728 6.984693 3.837675 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626932 6.153010 0.000000 10 N 15.695691 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341865 7.203072 14.611026 13 C 3.610250 2.432011 1.452469 4.904814 12.355796 14 C 4.483243 2.877787 2.440267 3.780551 11.381950 15 C 4.944235 3.761570 3.296685 3.595035 10.954726 16 C 5.571976 4.258199 4.221724 4.006246 11.083981 17 C 6.199356 5.243048 5.179136 4.761599 11.247005 18 C 6.495387 5.925304 5.559343 4.991162 11.046922 19 C 5.731906 5.408998 4.778848 4.963935 11.294073 20 C 4.797382 4.301405 3.553928 4.493537 11.409629 21 C 5.792053 4.344411 3.768661 2.407137 9.950656 22 C 7.092974 5.399509 5.050172 1.301007 8.877004 23 C 9.195571 7.254751 7.183073 2.305865 7.771760 24 C 9.309509 7.570093 7.258344 1.376535 6.867228 25 C 10.638433 8.983631 8.586471 2.458066 5.391642 26 C 11.814012 10.040130 9.743600 3.736208 4.832338 27 C 13.049080 11.342756 10.980051 4.875276 3.509521 28 C 13.227796 11.695886 11.193091 5.073892 2.595351 29 C 12.196359 10.810368 10.208177 4.226507 3.511739 30 C 10.869149 9.437170 8.868935 2.842954 4.834747 31 C 14.587524 13.102578 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182877 33 H 2.148062 3.228303 2.130206 7.348928 14.530952 34 H 5.852304 4.215800 4.461130 4.132541 11.218835 35 H 7.544668 7.008478 6.638998 5.379381 10.710209 36 H 6.048344 4.892944 4.047940 2.562485 9.713022 37 H 10.054414 8.032053 8.076299 3.348298 7.734667 38 H 11.853187 9.949977 9.785361 4.090174 5.634101 39 H 13.958141 12.179162 11.879106 5.838685 3.489160 40 H 12.516022 11.288042 10.588500 4.859940 3.492936 41 H 10.093401 8.813123 8.148611 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149489 43 H 4.155090 2.788912 2.084426 5.109004 12.443512 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061727 3.615560 1.517726 0.000000 15 C 4.686840 4.132746 2.686099 1.563381 0.000000 16 C 5.084462 5.053703 3.897168 2.591247 1.483584 17 C 5.847871 5.775372 4.999210 3.828871 2.455605 18 C 6.439349 5.931818 5.313705 4.368636 2.813879 19 C 5.895237 5.007890 4.508552 3.878460 2.422869 20 C 4.925097 3.926897 3.180542 2.682215 1.473386 21 C 5.491762 4.803320 2.599234 1.472408 1.580951 22 C 6.619235 6.183608 3.883944 2.623135 2.681559 23 C 8.507472 8.410339 6.087215 4.796358 4.887142 24 C 8.804583 8.387377 6.040893 4.837711 4.725730 25 C 10.205470 9.659033 7.320152 6.190958 5.956598 26 C 11.289885 10.874743 8.486769 7.335911 7.195369 27 C 12.582511 12.067844 9.693358 8.585896 8.363930 28 C 12.895332 12.180137 9.884484 8.852861 8.488345 29 C 11.965411 11.114250 8.908439 7.936705 7.474147 30 C 10.600765 9.810966 7.582513 6.567891 6.143274 31 C 14.292707 13.517291 11.244686 10.247856 9.844507 32 H 1.080122 3.133693 4.462259 4.879610 5.460916 33 H 3.147863 1.079564 2.879458 4.061531 4.428814 34 H 5.126829 5.450683 4.160448 2.760789 2.222187 35 H 7.508955 6.985531 6.339663 5.355440 3.795521 36 H 5.968710 4.908458 2.759578 2.182833 2.211310 37 H 9.279256 9.333678 7.032233 5.738471 5.863271 38 H 11.217919 10.984764 8.575607 7.390824 7.389228 39 H 13.433978 13.003516 10.601044 9.479391 9.313305 40 H 12.393771 11.396974 9.300602 8.416588 7.856927 41 H 9.925065 9.005149 6.882757 5.942490 5.413613 42 H 4.143624 2.666275 1.086811 2.174709 2.892609 43 H 3.900789 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371657 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723987 4.034381 3.615489 2.644890 22 C 3.105670 4.125778 4.617406 4.556176 3.865312 23 C 4.750423 5.575509 6.279839 6.589994 6.129372 24 C 4.831568 5.532074 5.924165 6.115348 5.739775 25 C 6.072936 6.588104 6.783669 7.001608 6.786422 26 C 7.186149 7.701099 8.006930 8.321113 8.112619 27 C 8.377389 8.781039 8.950206 9.268051 9.160123 28 C 8.614309 8.901280 8.841593 9.081874 9.078205 29 C 7.718793 7.966645 7.758220 7.896311 7.921145 30 C 6.409086 6.761193 6.653666 6.767142 6.689003 31 C 9.972624 10.183920 10.038433 10.283405 10.352327 32 H 5.621791 6.317593 7.038450 6.644133 5.774739 33 H 5.519295 6.145076 6.051958 4.955751 3.927652 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480372 4.375912 4.345909 3.672899 2.713330 37 H 5.576517 6.345859 7.138296 7.554680 7.138181 38 H 7.280697 7.885973 8.374909 8.740804 8.453093 39 H 9.261372 9.674548 9.915175 10.283318 10.167963 40 H 8.182054 8.328638 7.933753 7.997214 8.113864 41 H 5.817762 6.132877 5.871389 5.859795 5.799002 42 H 4.297555 5.239020 5.254834 4.244342 2.943750 43 H 4.685355 5.886936 6.292711 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721802 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727408 6.625282 5.707724 4.232133 32 H 6.319297 7.334489 9.050984 9.470188 10.900882 33 H 5.016720 6.466794 8.799947 8.614406 9.790479 34 H 2.972922 3.099941 4.335911 4.720474 6.054390 35 H 4.843416 5.226944 6.636062 6.188704 6.854109 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735338 4.030222 2.674308 2.145395 42 H 2.759441 4.155591 6.491568 6.216418 7.363215 43 H 3.069495 4.100690 6.082488 6.126103 7.404693 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926452 13.246255 13.629271 12.750265 11.375227 33 H 11.061268 12.185212 12.180840 11.044580 9.796900 34 H 7.023986 8.288308 8.698357 7.945580 6.617023 35 H 8.030846 8.852042 8.650808 7.577667 6.605742 36 H 6.242929 7.309317 7.307127 6.232008 4.945362 37 H 2.926789 4.257243 5.286562 5.303296 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608551 9.725867 9.766378 8.692747 7.427744 43 H 8.476816 9.696882 9.971559 9.082849 7.770751 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088022 5.528092 6.065092 0.000000 35 H 9.758378 8.079725 7.050435 4.189701 0.000000 36 H 8.624439 6.893187 4.890313 3.982098 5.084003 37 H 6.627244 9.743405 9.777981 5.035213 7.434780 38 H 4.584661 11.783581 11.266705 6.958254 8.471156 39 H 2.673483 14.059863 13.158227 9.092071 9.804633 40 H 2.675253 13.221502 11.231830 8.530823 7.677480 41 H 4.599849 10.745033 8.923162 6.177825 5.855959 42 H 11.072865 5.192954 2.573867 4.775424 6.225503 43 H 11.332234 4.806733 3.537305 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584387 2.284660 0.000000 39 H 8.301332 4.713443 2.456810 0.000000 40 H 6.560944 6.321013 4.954261 4.298536 0.000000 41 H 4.160467 4.771168 4.292826 4.954337 2.479759 42 H 2.499288 7.500283 8.826199 10.684084 8.967528 43 H 3.207757 6.965533 8.488067 10.552097 9.535283 41 42 43 41 H 0.000000 42 H 6.627408 0.000000 43 H 7.165616 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892251722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551416557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000024 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3454 2646. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001275 -0.000000221 0.000000108 2 9 -0.000000340 -0.000001879 -0.000000026 3 9 -0.000001208 0.000000737 -0.000000166 4 8 0.000001048 0.000000422 0.000000147 5 1 0.000001091 0.000000377 0.000000182 6 7 -0.000000160 0.000001254 -0.000000153 7 7 0.000000755 0.000000997 0.000000027 8 7 0.000000152 0.000001204 0.000000154 9 7 0.000000095 0.000000047 -0.000000054 10 7 -0.000000782 -0.000000824 -0.000000081 11 6 0.000000740 0.000000809 -0.000000004 12 6 -0.000000270 0.000001283 -0.000000036 13 6 0.000000146 0.000001374 0.000000021 14 6 0.000000165 0.000000215 -0.000000058 15 6 0.000000060 0.000000248 0.000000199 16 6 -0.000000201 -0.000000694 0.000000126 17 6 -0.000000324 -0.000001461 0.000000088 18 6 -0.000001020 -0.000000623 -0.000000134 19 6 -0.000001597 -0.000000871 -0.000000103 20 6 -0.000001068 0.000000262 -0.000000287 21 6 -0.000000004 0.000000503 -0.000000347 22 6 0.000000224 0.000000113 0.000000115 23 6 0.000001131 -0.000000455 0.000000087 24 6 0.000000490 -0.000000296 0.000000111 25 6 0.000000225 -0.000000380 0.000000031 26 6 0.000000703 -0.000000595 0.000000131 27 6 0.000000429 -0.000000756 0.000000024 28 6 -0.000000294 -0.000000576 -0.000000019 29 6 -0.000000752 -0.000000389 -0.000000042 30 6 -0.000000499 -0.000000306 -0.000000057 31 6 -0.000000570 -0.000000694 -0.000000026 32 1 0.000000896 0.000000681 0.000000090 33 1 -0.000000686 0.000001706 -0.000000105 34 1 0.000000527 -0.000000827 0.000000052 35 1 -0.000001551 -0.000001521 -0.000000150 36 1 -0.000000429 0.000000791 -0.000000063 37 1 0.000001548 -0.000000740 0.000000200 38 1 0.000001152 -0.000000662 0.000000186 39 1 0.000000705 -0.000000879 0.000000118 40 1 -0.000001262 -0.000000316 -0.000000143 41 1 -0.000000793 -0.000000114 -0.000000105 42 1 -0.000000318 0.000001453 -0.000000070 43 1 0.000000574 0.000001603 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000688 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 0.000000063 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 20 88 DE= 9.55D-12 DEPred=-2.64D-11 R=-3.62D-01 Trust test=-3.62D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00236 0.00397 0.00862 0.01017 Eigenvalues --- 0.01345 0.01550 0.01570 0.01623 0.01823 Eigenvalues --- 0.01857 0.01938 0.02025 0.02066 0.02096 Eigenvalues --- 0.02112 0.02151 0.02164 0.02197 0.02210 Eigenvalues --- 0.02212 0.02244 0.02268 0.02341 0.02380 Eigenvalues --- 0.02449 0.02520 0.02544 0.02610 0.02890 Eigenvalues --- 0.03044 0.03712 0.04504 0.05264 0.05427 Eigenvalues --- 0.05725 0.05859 0.06457 0.06549 0.07460 Eigenvalues --- 0.08037 0.08763 0.09237 0.10546 0.12052 Eigenvalues --- 0.12837 0.14488 0.15819 0.15873 0.15967 Eigenvalues --- 0.15998 0.16003 0.16012 0.16021 0.16126 Eigenvalues --- 0.16801 0.17302 0.18884 0.20423 0.21536 Eigenvalues --- 0.22018 0.22449 0.22699 0.22929 0.23700 Eigenvalues --- 0.23894 0.24257 0.24485 0.24612 0.24940 Eigenvalues --- 0.24986 0.25314 0.25973 0.27027 0.27823 Eigenvalues --- 0.29756 0.30146 0.31231 0.31648 0.33279 Eigenvalues --- 0.33367 0.33759 0.34358 0.34786 0.34963 Eigenvalues --- 0.35071 0.35255 0.35317 0.35357 0.35405 Eigenvalues --- 0.35429 0.35513 0.35665 0.35793 0.35988 Eigenvalues --- 0.36089 0.36557 0.37113 0.40348 0.42085 Eigenvalues --- 0.42537 0.44399 0.45797 0.46066 0.46505 Eigenvalues --- 0.47194 0.47686 0.48209 0.49221 0.50096 Eigenvalues --- 0.50368 0.51354 0.52278 0.53954 0.54241 Eigenvalues --- 0.54677 0.56876 0.57764 0.59337 0.60364 Eigenvalues --- 0.64623 0.67391 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.57844735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07817818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 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0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000021 0.000004 NO Predicted change in Energy=-1.111782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669562 5.269927 7.278491 2 9 0 -1.115091 8.032189 3.889971 3 9 0 3.891404 9.710676 3.949315 4 8 0 3.114491 5.648249 4.846612 5 1 0 3.310393 5.419889 3.916275 6 7 0 5.280774 7.424243 0.936314 7 7 0 4.419048 6.009506 2.463434 8 7 0 4.982849 7.078441 3.075649 9 7 0 2.048241 7.513494 8.466227 10 7 0 -0.476365 9.384216 15.405893 11 6 0 4.621264 6.267869 1.183422 12 6 0 5.485259 7.908089 2.148357 13 6 0 4.947657 7.189130 4.523467 14 6 0 3.542157 6.942827 5.040572 15 6 0 2.431918 8.037996 4.930417 16 6 0 1.069214 7.566255 4.581815 17 6 0 0.118709 8.445168 4.213985 18 6 0 0.358901 9.865669 4.401139 19 6 0 1.646219 10.254502 4.347269 20 6 0 2.669006 9.406418 4.438401 21 6 0 3.080885 7.565701 6.292467 22 6 0 2.302071 6.892510 7.351522 23 6 0 1.021379 5.485235 8.851887 24 6 0 1.322218 6.728949 9.333538 25 6 0 0.937314 7.281651 10.646635 26 6 0 0.398979 6.469725 11.652094 27 6 0 0.031700 7.005750 12.875773 28 6 0 0.204925 8.373574 13.114541 29 6 0 0.748811 9.193459 12.120339 30 6 0 1.110799 8.647278 10.898942 31 6 0 -0.171911 8.933115 14.382039 32 1 0 4.280365 5.596817 0.408735 33 1 0 5.976170 8.836692 2.397678 34 1 0 0.844814 6.509511 4.642403 35 1 0 -0.460545 10.489139 4.752871 36 1 0 3.714607 8.343871 6.705535 37 1 0 0.453314 4.697130 9.323783 38 1 0 0.273867 5.404867 11.488621 39 1 0 -0.383108 6.370471 13.650079 40 1 0 0.883708 10.252683 12.308060 41 1 0 1.533068 9.275188 10.123559 42 1 0 5.318211 8.173772 4.796098 43 1 0 5.597746 6.424157 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183286 0.000000 3 F 5.978314 5.280705 0.000000 4 O 2.853942 4.948505 4.232263 0.000000 5 H 3.744237 5.139038 4.330072 0.977780 0.000000 6 N 7.609542 7.071123 4.029429 4.810131 4.096340 7 N 5.593874 6.062422 4.023048 2.740787 1.920289 8 N 5.649113 6.225563 2.980471 2.944914 2.500911 9 N 2.566653 5.587293 5.350453 4.209233 5.165102 10 N 9.358794 11.612597 12.265283 11.762232 12.730544 11 C 6.845312 6.583616 4.476135 4.009146 3.147369 12 C 6.916481 6.827389 3.005519 4.243582 3.747894 13 C 4.692484 6.153778 2.793477 2.416451 2.485866 14 C 3.363553 4.919406 2.995630 1.377117 1.907118 15 C 3.709022 3.696463 2.427039 2.486729 2.941885 16 C 3.592436 2.338148 3.600466 2.816384 3.173754 17 C 4.677445 1.340821 3.988081 4.147008 4.407696 18 C 5.578336 2.407405 3.564652 5.057504 5.358298 19 C 5.782612 3.573883 2.344135 4.860322 5.131152 20 C 5.116205 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857553 3.278448 2.401718 3.209902 22 C 1.743036 4.995818 4.695002 2.912522 3.871207 23 C 1.715247 5.972612 7.080015 4.522159 5.440967 24 C 2.544133 6.105025 6.669428 4.951026 5.917197 25 C 3.990941 7.101280 7.712386 6.406900 7.375324 26 C 4.709809 8.061282 9.057240 7.373155 8.331950 27 C 6.084836 9.116652 10.094334 8.707114 9.671473 28 C 6.770322 9.324789 9.968919 9.178868 10.147723 29 C 6.299633 8.518312 8.769779 8.430425 9.386597 30 C 4.982607 7.379607 7.560416 7.045541 8.000743 31 C 8.201850 10.572830 11.223050 10.607315 11.575898 32 H 7.356405 6.867386 5.441584 4.588753 3.643485 33 H 7.422333 7.291101 2.741838 4.934841 4.592064 34 H 3.027498 2.593440 4.473202 2.436166 2.791705 35 H 6.177078 2.685076 4.493459 6.018629 6.373160 36 H 3.736257 5.599155 3.081584 3.328980 4.061161 37 H 2.447565 6.565731 8.114247 5.294483 6.158444 38 H 4.437495 8.159136 9.405726 7.228047 8.158501 39 H 6.783936 9.927579 11.114551 9.500307 10.454305 40 H 7.123340 8.932526 8.899922 9.047121 9.983324 41 H 4.914790 6.885886 6.623646 6.595586 7.520146 42 H 5.282729 6.498345 2.261613 3.352193 3.519843 43 H 4.706721 6.984699 3.837680 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626933 6.153010 0.000000 10 N 15.695695 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203074 14.611029 13 C 3.610250 2.432011 1.452469 4.904812 12.355793 14 C 4.483244 2.877788 2.440268 3.780550 11.381950 15 C 4.944242 3.761577 3.296689 3.595034 10.954726 16 C 5.571991 4.258215 4.221734 4.006237 11.083973 17 C 6.199381 5.243071 5.179151 4.761583 11.246987 18 C 6.495414 5.925326 5.559357 4.991146 11.046903 19 C 5.731926 5.409012 4.778858 4.963926 11.294066 20 C 4.797391 4.301413 3.553933 4.493539 11.409634 21 C 5.792055 4.344413 3.768661 2.407138 9.950656 22 C 7.092975 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254746 7.183069 2.305865 7.771762 24 C 9.309510 7.570092 7.258343 1.376535 6.867229 25 C 10.638435 8.983630 8.586471 2.458066 5.391642 26 C 11.814016 10.040131 9.743604 3.736210 4.832338 27 C 13.049084 11.342757 10.980054 4.875278 3.509521 28 C 13.227800 11.695886 11.193091 5.073892 2.595351 29 C 12.196361 10.810366 10.208173 4.226504 3.511739 30 C 10.869151 9.437169 8.868931 2.842950 4.834747 31 C 14.587528 13.102577 12.563670 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228302 2.130206 7.348930 14.530955 34 H 5.852313 4.215811 4.461136 4.132536 11.218831 35 H 7.544697 7.008500 6.639012 5.379358 10.710181 36 H 6.048347 4.892946 4.047940 2.562487 9.713022 37 H 10.054409 8.032046 8.076293 3.348298 7.734671 38 H 11.853192 9.949981 9.785369 4.090180 5.634100 39 H 13.958145 12.179164 11.879112 5.838688 3.489160 40 H 12.516024 11.288040 10.588493 4.859935 3.492937 41 H 10.093402 8.813120 8.148603 2.472998 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149487 43 H 4.155089 2.788911 2.084426 5.108999 12.443504 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686849 4.132749 2.686098 1.563381 0.000000 16 C 5.084480 5.053713 3.897171 2.591248 1.483585 17 C 5.847900 5.775390 4.999214 3.828873 2.455606 18 C 6.439379 5.931837 5.313709 4.368638 2.813880 19 C 5.895258 5.007903 4.508552 3.878458 2.422867 20 C 4.925108 3.926903 3.180542 2.682216 1.473387 21 C 5.491764 4.803321 2.599232 1.472408 1.580950 22 C 6.619235 6.183608 3.883942 2.623135 2.681557 23 C 8.507469 8.410336 6.087211 4.796355 4.887140 24 C 8.804583 8.387378 6.040891 4.837710 4.725729 25 C 10.205471 9.659034 7.320150 6.190957 5.956597 26 C 11.289886 10.874748 8.486775 7.335913 7.195364 27 C 12.582513 12.067848 9.693363 8.585898 8.363926 28 C 12.895334 12.180139 9.884482 8.852861 8.488345 29 C 11.965413 11.114249 8.908429 7.936702 7.474151 30 C 10.600767 9.810965 7.582503 6.567888 6.143279 31 C 14.292709 13.517293 11.244683 10.247856 9.844507 32 H 1.080122 3.133693 4.462259 4.879611 5.460926 33 H 3.147863 1.079565 2.879458 4.061531 4.428815 34 H 5.126842 5.450689 4.160450 2.760790 2.222188 35 H 7.508986 6.985549 6.339664 5.355439 3.795520 36 H 5.968713 4.908460 2.759576 2.182834 2.211310 37 H 9.279251 9.333673 7.032227 5.738467 5.863270 38 H 11.217921 10.984773 8.575621 7.390831 7.389221 39 H 13.433979 13.003523 10.601052 9.479394 9.313298 40 H 12.393773 11.396971 9.300587 8.416583 7.856934 41 H 9.925068 9.005144 6.882739 5.942484 5.413622 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900789 3.178354 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371654 1.345838 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723981 4.034374 3.615483 2.644891 22 C 3.105663 4.125767 4.617395 4.556168 3.865313 23 C 4.750415 5.575495 6.279828 6.589986 6.129373 24 C 4.831559 5.532057 5.924149 6.115340 5.739778 25 C 6.072926 6.588085 6.783651 7.001600 6.786425 26 C 7.186128 7.701065 8.006897 8.321095 8.112618 27 C 8.377370 8.781006 8.950174 9.268033 9.160122 28 C 8.614301 8.901262 8.841574 9.081866 9.078209 29 C 7.718795 7.966643 7.758218 7.896314 7.921154 30 C 6.409090 6.761193 6.653666 6.767146 6.689013 31 C 9.972616 10.183902 10.038415 10.283397 10.352331 32 H 5.621812 6.317626 7.038484 6.644156 5.774750 33 H 5.519301 6.145089 6.051972 4.955761 3.927655 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345902 3.672895 2.713334 37 H 5.576510 6.345848 7.138286 7.554674 7.138182 38 H 7.280669 7.885926 8.374866 8.740779 8.453088 39 H 9.261347 9.674506 9.915134 10.283294 10.167959 40 H 8.182063 8.328648 7.933763 7.997225 8.113876 41 H 5.817778 6.132896 5.871408 5.859811 5.799018 42 H 4.297554 5.239020 5.254832 4.244338 2.943748 43 H 4.685358 5.886940 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271899 2.796292 29 C 6.484771 5.518025 4.950556 3.764155 2.421229 30 C 5.125491 4.133102 3.767884 2.484989 1.399533 31 C 8.825626 7.727407 6.625285 5.707725 4.232133 32 H 6.319300 7.334490 9.050980 9.470188 10.900883 33 H 5.016720 6.466793 8.799945 8.614407 9.790481 34 H 2.972922 3.099937 4.335905 4.720468 6.054384 35 H 4.843406 5.226928 6.636045 6.188682 6.854082 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288765 4.841723 2.741824 2.737994 2.161347 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945129 6.153843 5.890046 4.632145 3.404444 41 H 4.471616 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216417 7.363214 43 H 3.069491 4.100686 6.082481 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926451 13.246255 13.629273 12.750269 11.375231 33 H 11.061276 12.185219 12.180842 11.044578 9.796898 34 H 7.023968 8.288293 8.698352 7.945585 6.617029 35 H 8.030801 8.851997 8.650780 7.577659 6.605737 36 H 6.242937 7.309324 7.307128 6.232002 4.945355 37 H 2.926786 4.257243 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608560 9.725874 9.766377 8.692738 7.427734 43 H 8.476822 9.696886 9.971552 9.082831 7.770732 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088017 5.528106 6.065095 0.000000 35 H 9.758350 8.079762 7.050449 4.189703 0.000000 36 H 8.624439 6.893190 4.890314 3.982098 5.083992 37 H 6.627248 9.743399 9.777978 5.035208 7.434766 38 H 4.584661 11.783579 11.266718 6.958227 8.471098 39 H 2.673483 14.059861 13.158237 9.092049 9.804577 40 H 2.675254 13.221508 11.231824 8.530835 7.677487 41 H 4.599849 10.745039 8.923154 6.177843 5.855977 42 H 11.072863 5.192954 2.573867 4.775423 6.225498 43 H 11.332226 4.806732 3.537305 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584402 2.284648 0.000000 39 H 8.301342 4.713439 2.456808 0.000000 40 H 6.560933 6.321022 4.954261 4.298536 0.000000 41 H 4.160452 4.771176 4.292827 4.954337 2.479759 42 H 2.499286 7.500280 8.826217 10.684097 8.967511 43 H 3.207750 6.965525 8.488086 10.552108 9.535256 41 42 43 41 H 0.000000 42 H 6.627388 0.000000 43 H 7.165586 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892772399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551937312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000022 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2111 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3177 1119. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001157 -0.000000189 0.000000168 2 9 -0.000000255 -0.000001891 0.000000044 3 9 -0.000001136 0.000000716 -0.000000127 4 8 0.000000917 0.000000358 0.000000161 5 1 0.000001085 0.000000410 0.000000055 6 7 -0.000000003 0.000001248 0.000000068 7 7 0.000000714 0.000000839 0.000000073 8 7 0.000000275 0.000001215 -0.000000149 9 7 0.000000116 0.000000010 0.000000072 10 7 -0.000000813 -0.000000757 0.000000033 11 6 0.000000515 0.000000908 0.000000064 12 6 -0.000000214 0.000001440 -0.000000075 13 6 0.000000188 0.000001249 -0.000000059 14 6 0.000000393 0.000000666 -0.000000011 15 6 -0.000000442 -0.000000041 -0.000000119 16 6 0.000000002 -0.000000710 0.000000001 17 6 -0.000000507 -0.000001153 -0.000000072 18 6 -0.000001408 -0.000001361 -0.000000134 19 6 -0.000001246 -0.000000211 -0.000000180 20 6 -0.000000912 0.000000007 -0.000000059 21 6 -0.000000040 0.000000413 0.000000103 22 6 0.000000399 0.000000045 0.000000014 23 6 0.000001106 -0.000000441 0.000000156 24 6 0.000000482 -0.000000284 0.000000043 25 6 0.000000238 -0.000000367 0.000000030 26 6 0.000000649 -0.000000613 0.000000183 27 6 0.000000485 -0.000000448 0.000000197 28 6 -0.000000351 -0.000000570 0.000000136 29 6 -0.000000900 -0.000000522 0.000000050 30 6 -0.000000522 -0.000000212 -0.000000001 31 6 -0.000000425 -0.000000951 -0.000000547 32 1 0.000000909 0.000000664 0.000000081 33 1 -0.000000725 0.000001637 -0.000000167 34 1 0.000000520 -0.000000809 0.000000118 35 1 -0.000001533 -0.000001466 -0.000000161 36 1 -0.000000358 0.000000803 -0.000000074 37 1 0.000001515 -0.000000727 0.000000221 38 1 0.000001295 -0.000000721 0.000000185 39 1 0.000000853 -0.000000882 0.000000091 40 1 -0.000001355 -0.000000339 -0.000000218 41 1 -0.000000894 -0.000000107 -0.000000137 42 1 -0.000000342 0.000001499 -0.000000089 43 1 0.000000568 0.000001645 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000689 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 0.000000096 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 20 89 DE= 3.05D-11 DEPred=-1.11D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00131 0.00238 0.00331 0.00902 0.01008 Eigenvalues --- 0.01348 0.01560 0.01573 0.01611 0.01824 Eigenvalues --- 0.01858 0.01938 0.02034 0.02071 0.02097 Eigenvalues --- 0.02112 0.02151 0.02164 0.02196 0.02209 Eigenvalues --- 0.02212 0.02245 0.02255 0.02342 0.02387 Eigenvalues --- 0.02452 0.02519 0.02545 0.02612 0.02895 Eigenvalues --- 0.03024 0.03731 0.04477 0.05275 0.05428 Eigenvalues --- 0.05729 0.05870 0.06471 0.06558 0.07440 Eigenvalues --- 0.08049 0.08806 0.09243 0.10524 0.12043 Eigenvalues --- 0.12887 0.14590 0.15829 0.15880 0.15967 Eigenvalues --- 0.15999 0.16003 0.16012 0.16022 0.16128 Eigenvalues --- 0.16803 0.17309 0.18880 0.20474 0.21606 Eigenvalues --- 0.22019 0.22494 0.22734 0.22937 0.23709 Eigenvalues --- 0.23900 0.24269 0.24493 0.24618 0.24941 Eigenvalues --- 0.24996 0.25391 0.25978 0.27198 0.27845 Eigenvalues --- 0.29753 0.30166 0.31238 0.31688 0.33296 Eigenvalues --- 0.33379 0.33854 0.34357 0.34817 0.34973 Eigenvalues --- 0.35073 0.35256 0.35317 0.35368 0.35405 Eigenvalues --- 0.35429 0.35514 0.35668 0.35795 0.35988 Eigenvalues --- 0.36089 0.36589 0.37108 0.40489 0.42080 Eigenvalues --- 0.42536 0.44562 0.45793 0.45983 0.46518 Eigenvalues --- 0.47410 0.47725 0.48202 0.49357 0.50175 Eigenvalues --- 0.50380 0.51354 0.52294 0.54045 0.54286 Eigenvalues --- 0.54783 0.56911 0.57764 0.59443 0.60374 Eigenvalues --- 0.64704 0.67454 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.59194248D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23818 0.76182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 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D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000018 0.000004 NO Predicted change in Energy=-5.383169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669552 5.269928 7.278491 2 9 0 -1.115082 8.032199 3.889950 3 9 0 3.891421 9.710674 3.949336 4 8 0 3.114484 5.648248 4.846612 5 1 0 3.310385 5.419889 3.916274 6 7 0 5.280768 7.424247 0.936317 7 7 0 4.419040 6.009507 2.463433 8 7 0 4.982847 7.078437 3.075651 9 7 0 2.048241 7.513492 8.466229 10 7 0 -0.476366 9.384214 15.405895 11 6 0 4.621253 6.267875 1.183422 12 6 0 5.485258 7.908087 2.148361 13 6 0 4.947657 7.189121 4.523469 14 6 0 3.542156 6.942824 5.040574 15 6 0 2.431921 8.037997 4.930418 16 6 0 1.069217 7.566260 4.581810 17 6 0 0.118718 8.445175 4.213971 18 6 0 0.358913 9.865675 4.401125 19 6 0 1.646233 10.254507 4.347264 20 6 0 2.669016 9.406418 4.438406 21 6 0 3.080885 7.565697 6.292470 22 6 0 2.302068 6.892508 7.351523 23 6 0 1.021371 5.485236 8.851888 24 6 0 1.322215 6.728949 9.333540 25 6 0 0.937314 7.281651 10.646637 26 6 0 0.399008 6.469718 11.652107 27 6 0 0.031729 7.005743 12.875786 28 6 0 0.204924 8.373572 13.114544 29 6 0 0.748783 9.193464 12.120331 30 6 0 1.110771 8.647283 10.898934 31 6 0 -0.171911 8.933113 14.382041 32 1 0 4.280349 5.596828 0.408732 33 1 0 5.976174 8.836687 2.397685 34 1 0 0.844813 6.509517 4.642399 35 1 0 -0.460535 10.489149 4.752848 36 1 0 3.714608 8.343865 6.705538 37 1 0 0.453301 4.697135 9.323783 38 1 0 0.273921 5.404857 11.488642 39 1 0 -0.383056 6.370459 13.650101 40 1 0 0.883658 10.252692 12.308043 41 1 0 1.533019 9.275197 10.123543 42 1 0 5.318217 8.173759 4.796104 43 1 0 5.597741 6.424142 4.956776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978311 5.280708 0.000000 4 O 2.853944 4.948500 4.232262 0.000000 5 H 3.744239 5.139028 4.330073 0.977780 0.000000 6 N 7.609543 7.071100 4.029431 4.810131 4.096340 7 N 5.593876 6.062404 4.023050 2.740787 1.920290 8 N 5.649115 6.225551 2.980471 2.944915 2.500911 9 N 2.566653 5.587308 5.350444 4.209233 5.165102 10 N 9.358793 11.612618 12.265272 11.762233 12.730544 11 C 6.845313 6.583591 4.476137 4.009146 3.147369 12 C 6.916482 6.827372 3.005519 4.243582 3.747894 13 C 4.692485 6.153773 2.793474 2.416450 2.485865 14 C 3.363555 4.919404 2.995627 1.377117 1.907118 15 C 3.709023 3.696463 2.427038 2.486728 2.941883 16 C 3.592440 2.338147 3.600468 2.816382 3.173748 17 C 4.677452 1.340821 3.988083 4.147005 4.407688 18 C 5.578342 2.407404 3.564653 5.057502 5.358291 19 C 5.782617 3.573884 2.344135 4.860322 5.131148 20 C 5.116206 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857557 3.278441 2.401717 3.209902 22 C 1.743036 4.995828 4.694996 2.912522 3.871207 23 C 1.715247 5.972627 7.080009 4.522160 5.440969 24 C 2.544133 6.105043 6.669419 4.951027 5.917198 25 C 3.990941 7.101301 7.712377 6.406901 7.375325 26 C 4.709809 8.061322 9.057231 7.373154 8.331949 27 C 6.084836 9.116690 10.094325 8.707113 9.671472 28 C 6.770321 9.324810 9.968908 9.178869 10.147724 29 C 6.299632 8.518316 8.769769 8.430427 9.386598 30 C 4.982606 7.379607 7.560405 7.045543 8.000744 31 C 8.201849 10.572852 11.223039 10.607316 11.575898 32 H 7.356406 6.867356 5.441587 4.588753 3.643485 33 H 7.422333 7.291088 2.741837 4.934841 4.592064 34 H 3.027500 2.593439 4.473205 2.436164 2.791700 35 H 6.177087 2.685075 4.493459 6.018627 6.373153 36 H 3.736257 5.599158 3.081571 3.328980 4.061161 37 H 2.447566 6.565746 8.114243 5.294486 6.158446 38 H 4.437495 8.159190 9.405717 7.228043 8.158499 39 H 6.783936 9.927628 11.114542 9.500305 10.454305 40 H 7.123339 8.932516 8.899911 9.047124 9.983325 41 H 4.914788 6.885867 6.623635 6.595590 7.520148 42 H 5.282730 6.498345 2.261609 3.352193 3.519843 43 H 4.706723 6.984695 3.837677 2.603980 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626932 6.153009 0.000000 10 N 15.695692 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341864 7.203072 14.611027 13 C 3.610250 2.432010 1.452469 4.904813 12.355794 14 C 4.483242 2.877788 2.440267 3.780550 11.381950 15 C 4.944236 3.761573 3.296687 3.595035 10.954727 16 C 5.571979 4.258205 4.221728 4.006244 11.083980 17 C 6.199361 5.243056 5.179141 4.761596 11.247003 18 C 6.495392 5.925312 5.559347 4.991160 11.046922 19 C 5.731909 5.409002 4.778851 4.963935 11.294076 20 C 4.797383 4.301408 3.553929 4.493539 11.409634 21 C 5.792052 4.344412 3.768661 2.407137 9.950656 22 C 7.092973 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254748 7.183070 2.305865 7.771760 24 C 9.309507 7.570092 7.258343 1.376535 6.867228 25 C 10.638433 8.983630 8.586470 2.458066 5.391642 26 C 11.814011 10.040129 9.743599 3.736208 4.832338 27 C 13.049080 11.342755 10.980051 4.875277 3.509521 28 C 13.227797 11.695886 11.193091 5.073892 2.595351 29 C 12.196359 10.810368 10.208177 4.226506 3.511739 30 C 10.869150 9.437170 8.868935 2.842953 4.834747 31 C 14.587525 13.102577 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182877 33 H 2.148062 3.228302 2.130206 7.348927 14.530953 34 H 5.852305 4.215804 4.461132 4.132540 11.218835 35 H 7.544673 7.008485 6.639002 5.379377 10.710208 36 H 6.048344 4.892945 4.047940 2.562486 9.713023 37 H 10.054410 8.032049 8.076295 3.348298 7.734667 38 H 11.853186 9.949976 9.785360 4.090175 5.634100 39 H 13.958140 12.179161 11.879106 5.838686 3.489160 40 H 12.516023 11.288043 10.588500 4.859939 3.492936 41 H 10.093402 8.813124 8.148611 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149489 43 H 4.155090 2.788911 2.084426 5.109001 12.443508 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061727 3.615559 1.517726 0.000000 15 C 4.686842 4.132745 2.686099 1.563381 0.000000 16 C 5.084467 5.053704 3.897169 2.591247 1.483585 17 C 5.847879 5.775375 4.999211 3.828872 2.455605 18 C 6.439357 5.931821 5.313707 4.368637 2.813880 19 C 5.895242 5.007891 4.508552 3.878459 2.422868 20 C 4.925100 3.926897 3.180542 2.682215 1.473386 21 C 5.491762 4.803319 2.599233 1.472408 1.580951 22 C 6.619234 6.183606 3.883942 2.623135 2.681558 23 C 8.507470 8.410336 6.087212 4.796356 4.887142 24 C 8.804582 8.387376 6.040891 4.837710 4.725731 25 C 10.205469 9.659032 7.320151 6.190958 5.956599 26 C 11.289884 10.874742 8.486768 7.335911 7.195369 27 C 12.582510 12.067843 9.693357 8.585896 8.363931 28 C 12.895332 12.180137 9.884483 8.852861 8.488347 29 C 11.965412 11.114250 8.908437 7.936704 7.474149 30 C 10.600766 9.810966 7.582511 6.567891 6.143276 31 C 14.292707 13.517291 11.244685 10.247856 9.844508 32 H 1.080122 3.133693 4.462259 4.879609 5.460919 33 H 3.147863 1.079564 2.879458 4.061530 4.428812 34 H 5.126833 5.450683 4.160449 2.760789 2.222187 35 H 7.508963 6.985534 6.339664 5.355440 3.795521 36 H 5.968711 4.908458 2.759577 2.182833 2.211310 37 H 9.279253 9.333674 7.032229 5.738469 5.863271 38 H 11.217917 10.984763 8.575607 7.390824 7.389228 39 H 13.433976 13.003515 10.601043 9.479391 9.313304 40 H 12.393772 11.396975 9.300600 8.416588 7.856930 41 H 9.925067 9.005149 6.882754 5.942489 5.413616 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900789 3.178355 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723986 4.034379 3.615487 2.644890 22 C 3.105668 4.125776 4.617405 4.556175 3.865313 23 C 4.750422 5.575508 6.279840 6.589994 6.129374 24 C 4.831566 5.532072 5.924164 6.115348 5.739778 25 C 6.072934 6.588102 6.783669 7.001610 6.786425 26 C 7.186146 7.701095 8.006927 8.321113 8.112622 27 C 8.377386 8.781035 8.950204 9.268051 9.160126 28 C 8.614308 8.901278 8.841592 9.081876 9.078209 29 C 7.718793 7.966646 7.758222 7.896315 7.921150 30 C 6.409087 6.761194 6.653668 6.767146 6.689008 31 C 9.972623 10.183918 10.038433 10.283408 10.352331 32 H 5.621797 6.317602 7.038460 6.644138 5.774742 33 H 5.519294 6.145077 6.051959 4.955750 3.927649 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375910 4.345907 3.672898 2.713331 37 H 5.576517 6.345859 7.138297 7.554681 7.138183 38 H 7.280693 7.885966 8.374905 8.740802 8.453094 39 H 9.261368 9.674542 9.915171 10.283317 10.167965 40 H 8.182056 8.328641 7.933757 7.997220 8.113870 41 H 5.817765 6.132881 5.871394 5.859800 5.799008 42 H 4.297555 5.239021 5.254835 4.244342 2.943750 43 H 4.685356 5.886938 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319298 7.334489 9.050981 9.470187 10.900881 33 H 5.016718 6.466792 8.799945 8.614405 9.790478 34 H 2.972922 3.099940 4.335911 4.720473 6.054389 35 H 4.843414 5.226941 6.636061 6.188702 6.854106 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288758 4.841719 2.741827 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890043 4.632145 3.404443 41 H 4.471622 3.735337 4.030223 2.674308 2.145395 42 H 2.759440 4.155590 6.491566 6.216417 7.363214 43 H 3.069494 4.100688 6.082483 6.126099 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246254 13.629271 12.750266 11.375228 33 H 11.061268 12.185212 12.180840 11.044580 9.796900 34 H 7.023983 8.288306 8.698356 7.945581 6.617024 35 H 8.030841 8.852037 8.650806 7.577668 6.605743 36 H 6.242931 7.309319 7.307128 6.232008 4.945361 37 H 2.926789 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608552 9.725867 9.766378 8.692746 7.427743 43 H 8.476813 9.696879 9.971555 9.082844 7.770746 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088021 5.528096 6.065091 0.000000 35 H 9.758376 8.079736 7.050436 4.189702 0.000000 36 H 8.624439 6.893187 4.890312 3.982097 5.084000 37 H 6.627245 9.743402 9.777978 5.035213 7.434781 38 H 4.584661 11.783578 11.266705 6.958250 8.471149 39 H 2.673483 14.059861 13.158228 9.092068 9.804627 40 H 2.675253 13.221505 11.231830 8.530825 7.677483 41 H 4.599849 10.745035 8.923161 6.177828 5.855963 42 H 11.072864 5.192954 2.573867 4.775424 6.225502 43 H 11.332230 4.806732 3.537306 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584390 2.284658 0.000000 39 H 8.301334 4.713442 2.456809 0.000000 40 H 6.560943 6.321015 4.954261 4.298536 0.000000 41 H 4.160466 4.771170 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826200 10.684085 8.967526 43 H 3.207756 6.965527 8.488066 10.552095 9.535277 41 42 43 41 H 0.000000 42 H 6.627406 0.000000 43 H 7.165610 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892329959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551494820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000020 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001226 -0.000000241 0.000000150 2 9 -0.000000298 -0.000001886 0.000000031 3 9 -0.000001174 0.000000733 -0.000000185 4 8 0.000001032 0.000000401 0.000000176 5 1 0.000001070 0.000000422 0.000000114 6 7 -0.000000108 0.000001218 -0.000000059 7 7 0.000000733 0.000000940 0.000000025 8 7 0.000000160 0.000001183 0.000000014 9 7 0.000000114 0.000000018 -0.000000045 10 7 -0.000000777 -0.000000821 -0.000000085 11 6 0.000000674 0.000000846 0.000000023 12 6 -0.000000205 0.000001377 -0.000000060 13 6 0.000000167 0.000001301 -0.000000002 14 6 0.000000208 0.000000376 0.000000011 15 6 -0.000000094 0.000000115 0.000000058 16 6 -0.000000072 -0.000000757 0.000000045 17 6 -0.000000504 -0.000001226 -0.000000035 18 6 -0.000001172 -0.000000960 -0.000000119 19 6 -0.000001475 -0.000000571 -0.000000132 20 6 -0.000001003 0.000000183 -0.000000170 21 6 0.000000013 0.000000459 -0.000000132 22 6 0.000000294 0.000000151 0.000000098 23 6 0.000001122 -0.000000496 0.000000133 24 6 0.000000480 -0.000000263 0.000000053 25 6 0.000000214 -0.000000397 0.000000054 26 6 0.000000625 -0.000000606 0.000000131 27 6 0.000000415 -0.000000723 0.000000043 28 6 -0.000000299 -0.000000586 0.000000001 29 6 -0.000000741 -0.000000409 -0.000000062 30 6 -0.000000451 -0.000000249 -0.000000033 31 6 -0.000000572 -0.000000715 -0.000000051 32 1 0.000000914 0.000000672 0.000000095 33 1 -0.000000710 0.000001691 -0.000000139 34 1 0.000000518 -0.000000851 0.000000089 35 1 -0.000001537 -0.000001515 -0.000000147 36 1 -0.000000395 0.000000763 -0.000000073 37 1 0.000001531 -0.000000731 0.000000211 38 1 0.000001190 -0.000000673 0.000000178 39 1 0.000000734 -0.000000880 0.000000119 40 1 -0.000001276 -0.000000311 -0.000000156 41 1 -0.000000815 -0.000000117 -0.000000106 42 1 -0.000000330 0.000001486 -0.000000084 43 1 0.000000570 0.000001648 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000030 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 20 90 DE= -5.59D-11 DEPred=-5.38D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00232 0.00381 0.00824 0.01033 Eigenvalues --- 0.01337 0.01523 0.01570 0.01622 0.01823 Eigenvalues --- 0.01856 0.01938 0.02011 0.02063 0.02095 Eigenvalues --- 0.02112 0.02151 0.02164 0.02197 0.02210 Eigenvalues --- 0.02212 0.02243 0.02269 0.02343 0.02378 Eigenvalues --- 0.02431 0.02519 0.02542 0.02599 0.02877 Eigenvalues --- 0.02999 0.03740 0.04429 0.05240 0.05451 Eigenvalues --- 0.05725 0.05859 0.06459 0.06545 0.07451 Eigenvalues --- 0.08008 0.08792 0.09224 0.10658 0.12023 Eigenvalues --- 0.12825 0.14414 0.15807 0.15875 0.15968 Eigenvalues --- 0.15998 0.16003 0.16012 0.16023 0.16135 Eigenvalues --- 0.16794 0.17291 0.18825 0.20451 0.21657 Eigenvalues --- 0.22019 0.22464 0.22661 0.22927 0.23693 Eigenvalues --- 0.23891 0.24273 0.24488 0.24615 0.24946 Eigenvalues --- 0.24982 0.25303 0.25971 0.27107 0.27798 Eigenvalues --- 0.29769 0.30065 0.31248 0.31670 0.33280 Eigenvalues --- 0.33446 0.33701 0.34362 0.34810 0.34970 Eigenvalues --- 0.35070 0.35252 0.35322 0.35364 0.35405 Eigenvalues --- 0.35429 0.35514 0.35667 0.35793 0.35981 Eigenvalues --- 0.36070 0.36560 0.37135 0.40447 0.42114 Eigenvalues --- 0.42540 0.44406 0.45790 0.46043 0.46502 Eigenvalues --- 0.47251 0.47763 0.48217 0.49400 0.50105 Eigenvalues --- 0.50343 0.51426 0.52314 0.54011 0.54248 Eigenvalues --- 0.55023 0.56918 0.57902 0.59567 0.60424 Eigenvalues --- 0.64781 0.67408 1.28455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.00882538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86082 0.13918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 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0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.448365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669553 5.269928 7.278491 2 9 0 -1.115084 8.032199 3.889956 3 9 0 3.891417 9.710675 3.949331 4 8 0 3.114485 5.648248 4.846611 5 1 0 3.310386 5.419889 3.916273 6 7 0 5.280770 7.424246 0.936316 7 7 0 4.419042 6.009506 2.463432 8 7 0 4.982848 7.078437 3.075650 9 7 0 2.048242 7.513492 8.466229 10 7 0 -0.476367 9.384215 15.405894 11 6 0 4.621255 6.267873 1.183421 12 6 0 5.485258 7.908086 2.148360 13 6 0 4.947657 7.189122 4.523468 14 6 0 3.542156 6.942824 5.040573 15 6 0 2.431921 8.037997 4.930418 16 6 0 1.069217 7.566259 4.581811 17 6 0 0.118716 8.445175 4.213975 18 6 0 0.358911 9.865675 4.401130 19 6 0 1.646231 10.254507 4.347267 20 6 0 2.669014 9.406418 4.438406 21 6 0 3.080885 7.565697 6.292469 22 6 0 2.302069 6.892508 7.351523 23 6 0 1.021372 5.485236 8.851887 24 6 0 1.322216 6.728949 9.333539 25 6 0 0.937314 7.281651 10.646636 26 6 0 0.399005 6.469719 11.652105 27 6 0 0.031725 7.005744 12.875784 28 6 0 0.204924 8.373573 13.114542 29 6 0 0.748786 9.193464 12.120331 30 6 0 1.110774 8.647283 10.898934 31 6 0 -0.171912 8.933113 14.382040 32 1 0 4.280352 5.596826 0.408732 33 1 0 5.976174 8.836687 2.397683 34 1 0 0.844813 6.509517 4.642400 35 1 0 -0.460536 10.489148 4.752856 36 1 0 3.714609 8.343865 6.705537 37 1 0 0.453302 4.697134 9.323783 38 1 0 0.273915 5.404858 11.488639 39 1 0 -0.383062 6.370461 13.650098 40 1 0 0.883663 10.252691 12.308044 41 1 0 1.533024 9.275196 10.123544 42 1 0 5.318216 8.173761 4.796102 43 1 0 5.597742 6.424144 4.956776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978312 5.280707 0.000000 4 O 2.853943 4.948501 4.232262 0.000000 5 H 3.744239 5.139031 4.330073 0.977780 0.000000 6 N 7.609543 7.071106 4.029431 4.810131 4.096340 7 N 5.593876 6.062409 4.023050 2.740787 1.920290 8 N 5.649115 6.225555 2.980472 2.944915 2.500911 9 N 2.566653 5.587304 5.350446 4.209233 5.165102 10 N 9.358793 11.612611 12.265274 11.762233 12.730544 11 C 6.845313 6.583598 4.476137 4.009146 3.147369 12 C 6.916482 6.827377 3.005520 4.243582 3.747894 13 C 4.692485 6.153775 2.793475 2.416450 2.485865 14 C 3.363555 4.919405 2.995628 1.377117 1.907118 15 C 3.709023 3.696463 2.427038 2.486728 2.941884 16 C 3.592439 2.338148 3.600468 2.816382 3.173749 17 C 4.677451 1.340821 3.988082 4.147006 4.407690 18 C 5.578340 2.407405 3.564652 5.057502 5.358293 19 C 5.782615 3.573884 2.344135 4.860322 5.131149 20 C 5.116206 4.063087 1.351309 3.806431 4.071412 21 C 2.869608 4.857556 3.278443 2.401717 3.209902 22 C 1.743036 4.995826 4.694998 2.912522 3.871207 23 C 1.715247 5.972623 7.080011 4.522160 5.440969 24 C 2.544133 6.105038 6.669422 4.951027 5.917198 25 C 3.990941 7.101295 7.712379 6.406901 7.375325 26 C 4.709809 8.061313 9.057233 7.373154 8.331950 27 C 6.084836 9.116681 10.094327 8.707113 9.671473 28 C 6.770321 9.324803 9.968911 9.178869 10.147724 29 C 6.299632 8.518310 8.769771 8.430426 9.386598 30 C 4.982606 7.379603 7.560407 7.045543 8.000744 31 C 8.201849 10.572844 11.223041 10.607316 11.575898 32 H 7.356406 6.867365 5.441587 4.588753 3.643485 33 H 7.422334 7.291092 2.741838 4.934841 4.592064 34 H 3.027500 2.593440 4.473204 2.436165 2.791702 35 H 6.177084 2.685075 4.493459 6.018627 6.373155 36 H 3.736257 5.599158 3.081574 3.328980 4.061161 37 H 2.447566 6.565742 8.114244 5.294486 6.158446 38 H 4.437495 8.159180 9.405719 7.228044 8.158499 39 H 6.783936 9.927618 11.114544 9.500306 10.454305 40 H 7.123339 8.932512 8.899913 9.047124 9.983325 41 H 4.914788 6.885865 6.623637 6.595589 7.520148 42 H 5.282730 6.498346 2.261610 3.352193 3.519842 43 H 4.706723 6.984696 3.837678 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153010 0.000000 10 N 15.695693 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203072 14.611028 13 C 3.610250 2.432011 1.452469 4.904813 12.355794 14 C 4.483243 2.877788 2.440267 3.780550 11.381950 15 C 4.944238 3.761575 3.296688 3.595034 10.954726 16 C 5.571982 4.258208 4.221730 4.006242 11.083977 17 C 6.199366 5.243060 5.179144 4.761593 11.246998 18 C 6.495399 5.925316 5.559351 4.991156 11.046915 19 C 5.731914 5.409006 4.778854 4.963932 11.294071 20 C 4.797385 4.301410 3.553931 4.493539 11.409633 21 C 5.792053 4.344412 3.768661 2.407137 9.950656 22 C 7.092974 5.399509 5.050172 1.301007 8.877004 23 C 9.195569 7.254748 7.183070 2.305865 7.771760 24 C 9.309508 7.570092 7.258343 1.376535 6.867228 25 C 10.638433 8.983630 8.586471 2.458066 5.391642 26 C 11.814012 10.040130 9.743600 3.736208 4.832338 27 C 13.049081 11.342756 10.980051 4.875277 3.509521 28 C 13.227798 11.695886 11.193092 5.073892 2.595351 29 C 12.196360 10.810368 10.208177 4.226506 3.511739 30 C 10.869151 9.437171 8.868935 2.842953 4.834746 31 C 14.587526 13.102578 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228303 2.130206 7.348928 14.530954 34 H 5.852307 4.215806 4.461133 4.132539 11.218833 35 H 7.544680 7.008490 6.639006 5.379371 10.710198 36 H 6.048344 4.892945 4.047940 2.562486 9.713023 37 H 10.054411 8.032049 8.076295 3.348298 7.734668 38 H 11.853187 9.949977 9.785362 4.090176 5.634100 39 H 13.958141 12.179162 11.879107 5.838686 3.489160 40 H 12.516024 11.288043 10.588499 4.859938 3.492936 41 H 10.093403 8.813124 8.148610 2.473003 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149489 43 H 4.155090 2.788911 2.084426 5.109001 12.443507 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686845 4.132747 2.686099 1.563381 0.000000 16 C 5.084471 5.053707 3.897170 2.591247 1.483585 17 C 5.847885 5.775379 4.999212 3.828872 2.455606 18 C 6.439364 5.931826 5.313708 4.368637 2.813880 19 C 5.895247 5.007895 4.508552 3.878459 2.422868 20 C 4.925103 3.926899 3.180543 2.682215 1.473386 21 C 5.491763 4.803319 2.599233 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681558 23 C 8.507470 8.410336 6.087212 4.796356 4.887141 24 C 8.804583 8.387376 6.040891 4.837710 4.725730 25 C 10.205470 9.659033 7.320151 6.190958 5.956598 26 C 11.289884 10.874744 8.486769 7.335911 7.195368 27 C 12.582511 12.067844 9.693358 8.585896 8.363930 28 C 12.895333 12.180138 9.884483 8.852861 8.488346 29 C 11.965412 11.114251 8.908436 7.936704 7.474148 30 C 10.600767 9.810966 7.582510 6.567891 6.143276 31 C 14.292708 13.517292 11.244684 10.247856 9.844507 32 H 1.080122 3.133693 4.462259 4.879610 5.460921 33 H 3.147863 1.079564 2.879458 4.061530 4.428813 34 H 5.126835 5.450685 4.160449 2.760789 2.222188 35 H 7.508970 6.985539 6.339664 5.355440 3.795520 36 H 5.968711 4.908458 2.759577 2.182833 2.211310 37 H 9.279253 9.333675 7.032229 5.738469 5.863271 38 H 11.217918 10.984765 8.575609 7.390825 7.389227 39 H 13.433977 13.003517 10.601045 9.479391 9.313303 40 H 12.393773 11.396975 9.300598 8.416588 7.856929 41 H 9.925067 9.005149 6.882752 5.942489 5.413616 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900789 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723985 4.034378 3.615486 2.644890 22 C 3.105667 4.125773 4.617402 4.556173 3.865313 23 C 4.750420 5.575505 6.279836 6.589992 6.129373 24 C 4.831564 5.532068 5.924160 6.115345 5.739777 25 C 6.072932 6.588097 6.783663 7.001606 6.786424 26 C 7.186142 7.701088 8.006920 8.321109 8.112621 27 C 8.377383 8.781028 8.950197 9.268046 9.160125 28 C 8.614305 8.901272 8.841586 9.081872 9.078208 29 C 7.718792 7.966642 7.758217 7.896312 7.921149 30 C 6.409085 6.761191 6.653663 6.767143 6.689008 31 C 9.972621 10.183913 10.038426 10.283403 10.352330 32 H 5.621801 6.317609 7.038467 6.644144 5.774745 33 H 5.519297 6.145080 6.051963 4.955754 3.927652 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375910 4.345906 3.672897 2.713332 37 H 5.576515 6.345856 7.138294 7.554679 7.138182 38 H 7.280689 7.885959 8.374897 8.740797 8.453093 39 H 9.261364 9.674535 9.915163 10.283312 10.167964 40 H 8.182055 8.328638 7.933753 7.997217 8.113869 41 H 5.817765 6.132879 5.871391 5.859799 5.799008 42 H 4.297555 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886938 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125493 4.133104 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319298 7.334489 9.050981 9.470188 10.900882 33 H 5.016719 6.466793 8.799945 8.614406 9.790479 34 H 2.972922 3.099939 4.335909 4.720472 6.054387 35 H 4.843412 5.226937 6.636056 6.188696 6.854099 36 H 1.085254 2.125795 4.475724 3.903575 4.936996 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288759 4.841719 2.741827 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890044 4.632145 3.404443 41 H 4.471622 3.735336 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216417 7.363214 43 H 3.069493 4.100687 6.082483 6.126099 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246255 13.629272 12.750267 11.375229 33 H 11.061270 12.185213 12.180841 11.044581 9.796900 34 H 7.023981 8.288303 8.698354 7.945580 6.617024 35 H 8.030832 8.852027 8.650797 7.577661 6.605737 36 H 6.242932 7.309319 7.307128 6.232008 4.945361 37 H 2.926789 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608553 9.725868 9.766378 8.692745 7.427742 43 H 8.476814 9.696880 9.971555 9.082842 7.770744 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088020 5.528099 6.065092 0.000000 35 H 9.758367 8.079743 7.050440 4.189702 0.000000 36 H 8.624439 6.893188 4.890312 3.982097 5.083998 37 H 6.627245 9.743402 9.777979 5.035212 7.434776 38 H 4.584661 11.783579 11.266707 6.958246 8.471139 39 H 2.673483 14.059862 13.158229 9.092065 9.804616 40 H 2.675253 13.221506 11.231830 8.530825 7.677477 41 H 4.599849 10.745036 8.923161 6.177828 5.855959 42 H 11.072865 5.192954 2.573867 4.775424 6.225501 43 H 11.332230 4.806732 3.537306 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584391 2.284657 0.000000 39 H 8.301335 4.713442 2.456809 0.000000 40 H 6.560942 6.321016 4.954261 4.298536 0.000000 41 H 4.160464 4.771171 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826203 10.684087 8.967524 43 H 3.207754 6.965527 8.488069 10.552097 9.535274 41 42 43 41 H 0.000000 42 H 6.627404 0.000000 43 H 7.165607 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892088129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551253007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1208 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2498 2426. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 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 0.000001213 -0.000000233 0.000000141 2 9 -0.000000247 -0.000001889 0.000000009 3 9 -0.000001096 0.000000718 -0.000000147 4 8 0.000001012 0.000000376 0.000000104 5 1 0.000001057 0.000000400 0.000000142 6 7 -0.000000056 0.000001220 -0.000000089 7 7 0.000000750 0.000000907 0.000000052 8 7 0.000000157 0.000001179 0.000000032 9 7 0.000000092 0.000000036 -0.000000048 10 7 -0.000000773 -0.000000824 -0.000000086 11 6 0.000000613 0.000000895 0.000000048 12 6 -0.000000227 0.000001373 -0.000000075 13 6 0.000000170 0.000001295 -0.000000011 14 6 0.000000254 0.000000459 0.000000054 15 6 -0.000000136 0.000000054 0.000000030 16 6 -0.000000054 -0.000000755 0.000000064 17 6 -0.000000563 -0.000001163 -0.000000032 18 6 -0.000001156 -0.000001038 -0.000000123 19 6 -0.000001480 -0.000000533 -0.000000149 20 6 -0.000001065 0.000000180 -0.000000173 21 6 0.000000029 0.000000408 -0.000000075 22 6 0.000000313 0.000000149 0.000000079 23 6 0.000001106 -0.000000491 0.000000123 24 6 0.000000515 -0.000000271 0.000000057 25 6 0.000000213 -0.000000398 0.000000066 26 6 0.000000669 -0.000000621 0.000000138 27 6 0.000000433 -0.000000697 0.000000075 28 6 -0.000000297 -0.000000612 -0.000000022 29 6 -0.000000769 -0.000000400 -0.000000065 30 6 -0.000000497 -0.000000240 -0.000000053 31 6 -0.000000575 -0.000000707 -0.000000038 32 1 0.000000909 0.000000679 0.000000093 33 1 -0.000000716 0.000001693 -0.000000136 34 1 0.000000518 -0.000000853 0.000000095 35 1 -0.000001529 -0.000001511 -0.000000173 36 1 -0.000000401 0.000000787 -0.000000082 37 1 0.000001527 -0.000000732 0.000000219 38 1 0.000001222 -0.000000682 0.000000180 39 1 0.000000767 -0.000000884 0.000000128 40 1 -0.000001303 -0.000000309 -0.000000166 41 1 -0.000000836 -0.000000113 -0.000000120 42 1 -0.000000330 0.000001504 -0.000000086 43 1 0.000000567 0.000001646 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000035 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 20 91 DE= 5.50D-11 DEPred=-1.45D-12 R=-3.80D+01 Trust test=-3.80D+01 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00204 0.00336 0.00874 0.01009 Eigenvalues --- 0.01348 0.01552 0.01572 0.01607 0.01824 Eigenvalues --- 0.01858 0.01938 0.02029 0.02069 0.02096 Eigenvalues --- 0.02112 0.02151 0.02164 0.02197 0.02210 Eigenvalues --- 0.02212 0.02245 0.02263 0.02345 0.02382 Eigenvalues --- 0.02445 0.02518 0.02545 0.02608 0.02882 Eigenvalues --- 0.02977 0.03741 0.04460 0.05259 0.05428 Eigenvalues --- 0.05731 0.05865 0.06464 0.06558 0.07487 Eigenvalues --- 0.08053 0.08821 0.09243 0.10502 0.11983 Eigenvalues --- 0.12836 0.14552 0.15817 0.15871 0.15969 Eigenvalues --- 0.15999 0.16003 0.16012 0.16023 0.16127 Eigenvalues --- 0.16807 0.17279 0.18864 0.20453 0.21620 Eigenvalues --- 0.22018 0.22476 0.22719 0.22927 0.23692 Eigenvalues --- 0.23881 0.24248 0.24499 0.24611 0.24942 Eigenvalues --- 0.24998 0.25409 0.25981 0.27112 0.27855 Eigenvalues --- 0.29733 0.30062 0.31232 0.31659 0.33289 Eigenvalues --- 0.33490 0.33776 0.34358 0.34799 0.34954 Eigenvalues --- 0.35067 0.35253 0.35320 0.35382 0.35406 Eigenvalues --- 0.35429 0.35513 0.35670 0.35792 0.35987 Eigenvalues --- 0.36100 0.36598 0.37135 0.40366 0.42097 Eigenvalues --- 0.42537 0.44205 0.45796 0.46091 0.46514 Eigenvalues --- 0.47353 0.47813 0.48196 0.49438 0.50143 Eigenvalues --- 0.50365 0.51413 0.52371 0.54021 0.54264 Eigenvalues --- 0.55245 0.57019 0.57791 0.59645 0.60377 Eigenvalues --- 0.64883 0.67491 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.85804174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67238022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 -0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 -0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51671 -0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 -0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.013475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669532 5.269930 7.278492 2 9 0 -1.115062 8.032220 3.889903 3 9 0 3.891454 9.710668 3.949373 4 8 0 3.114471 5.648245 4.846611 5 1 0 3.310364 5.419891 3.916271 6 7 0 5.280761 7.424255 0.936324 7 7 0 4.419016 6.009514 2.463429 8 7 0 4.982843 7.078430 3.075655 9 7 0 2.048239 7.513489 8.466234 10 7 0 -0.476364 9.384209 15.405902 11 6 0 4.621227 6.267892 1.183420 12 6 0 5.485262 7.908081 2.148372 13 6 0 4.947657 7.189102 4.523475 14 6 0 3.542154 6.942817 5.040579 15 6 0 2.431925 8.037997 4.930421 16 6 0 1.069224 7.566269 4.581798 17 6 0 0.118736 8.445190 4.213940 18 6 0 0.358938 9.865688 4.401092 19 6 0 1.646261 10.254514 4.347252 20 6 0 2.669036 9.406418 4.438414 21 6 0 3.080882 7.565690 6.292474 22 6 0 2.302060 6.892505 7.351526 23 6 0 1.021355 5.485240 8.851890 24 6 0 1.322210 6.728949 9.333544 25 6 0 0.937312 7.281650 10.646642 26 6 0 0.399068 6.469705 11.652135 27 6 0 0.031789 7.005728 12.875814 28 6 0 0.204924 8.373569 13.114549 29 6 0 0.748723 9.193474 12.120314 30 6 0 1.110712 8.647294 10.898917 31 6 0 -0.171911 8.933109 14.382048 32 1 0 4.280310 5.596858 0.408725 33 1 0 5.976193 8.836672 2.397702 34 1 0 0.844810 6.509528 4.642390 35 1 0 -0.460513 10.489168 4.752798 36 1 0 3.714609 8.343855 6.705544 37 1 0 0.453276 4.697144 9.323785 38 1 0 0.274033 5.404834 11.488686 39 1 0 -0.382947 6.370435 13.650147 40 1 0 0.883552 10.252710 12.308011 41 1 0 1.532914 9.275217 10.123509 42 1 0 5.318230 8.173733 4.796117 43 1 0 5.597733 6.424111 4.956775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183314 0.000000 3 F 5.978305 5.280713 0.000000 4 O 2.853947 4.948491 4.232260 0.000000 5 H 3.744242 5.139003 4.330073 0.977780 0.000000 6 N 7.609546 7.071053 4.029431 4.810132 4.096343 7 N 5.593879 6.062358 4.023045 2.740787 1.920290 8 N 5.649118 6.225524 2.980468 2.944916 2.500914 9 N 2.566653 5.587338 5.350427 4.209234 5.165102 10 N 9.358791 11.612667 12.265255 11.762234 12.730544 11 C 6.845315 6.583533 4.476133 4.009146 3.147370 12 C 6.916485 6.827343 3.005519 4.243584 3.747897 13 C 4.692488 6.153764 2.793466 2.416449 2.485866 14 C 3.363558 4.919401 2.995621 1.377117 1.907118 15 C 3.709027 3.696461 2.427037 2.486726 2.941876 16 C 3.592451 2.338147 3.600471 2.816376 3.173732 17 C 4.677469 1.340821 3.988086 4.146998 4.407667 18 C 5.578358 2.407404 3.564653 5.057496 5.358272 19 C 5.782628 3.573886 2.344135 4.860320 5.131137 20 C 5.116208 4.063087 1.351309 3.806428 4.071404 21 C 2.869609 4.857565 3.278427 2.401716 3.209900 22 C 1.743036 4.995849 4.694983 2.912523 3.871207 23 C 1.715247 5.972663 7.080000 4.522164 5.440972 24 C 2.544132 6.105082 6.669405 4.951028 5.917198 25 C 3.990940 7.101346 7.712361 6.406902 7.375325 26 C 4.709808 8.061407 9.057215 7.373151 8.331947 27 C 6.084835 9.116773 10.094309 8.707111 9.671471 28 C 6.770319 9.324858 9.968892 9.178869 10.147724 29 C 6.299629 8.518326 8.769751 8.430431 9.386600 30 C 4.982604 7.379611 7.560387 7.045548 8.000747 31 C 8.201847 10.572901 11.223023 10.607317 11.575898 32 H 7.356408 6.867286 5.441583 4.588753 3.643485 33 H 7.422337 7.291070 2.741840 4.934843 4.592068 34 H 3.027508 2.593439 4.473210 2.436159 2.791687 35 H 6.177108 2.685072 4.493458 6.018624 6.373136 36 H 3.736258 5.599166 3.081547 3.328980 4.061160 37 H 2.447567 6.565782 8.114235 5.294491 6.158452 38 H 4.437494 8.159304 9.405700 7.228035 8.158493 39 H 6.783935 9.927733 11.114526 9.500302 10.454302 40 H 7.123337 8.932500 8.899894 9.047131 9.983329 41 H 4.914786 6.885831 6.623616 6.595597 7.520152 42 H 5.282732 6.498345 2.261599 3.352192 3.519844 43 H 4.706726 6.984686 3.837669 2.603977 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194919 6.626929 6.153008 0.000000 10 N 15.695687 14.242925 13.680444 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823756 15.426466 12 C 1.320973 2.200158 1.341865 7.203069 14.611025 13 C 3.610250 2.432010 1.452469 4.904814 12.355797 14 C 4.483240 2.877784 2.440266 3.780550 11.381951 15 C 4.944224 3.761558 3.296681 3.595037 10.954731 16 C 5.571955 4.258178 4.221713 4.006257 11.083997 17 C 6.199320 5.243015 5.179117 4.761622 11.247040 18 C 6.495348 5.925272 5.559324 4.991187 11.046963 19 C 5.731875 5.408973 4.778834 4.963951 11.294100 20 C 4.797365 4.301389 3.553919 4.493539 11.409637 21 C 5.792048 4.344407 3.768660 2.407137 9.950657 22 C 7.092970 5.399506 5.050171 1.301007 8.877005 23 C 9.195570 7.254750 7.183073 2.305866 7.771757 24 C 9.309504 7.570090 7.258343 1.376535 6.867227 25 C 10.638429 8.983628 8.586470 2.458066 5.391641 26 C 11.814004 10.040123 9.743590 3.736204 4.832338 27 C 13.049073 11.342750 10.980043 4.875274 3.509521 28 C 13.227792 11.695883 11.193091 5.073893 2.595351 29 C 12.196358 10.810369 10.208185 4.226511 3.511738 30 C 10.869149 9.437172 8.868943 2.842960 4.834746 31 C 14.587520 13.102575 12.563671 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577823 16.182870 33 H 2.148062 3.228303 2.130207 7.348926 14.530952 34 H 5.852291 4.215784 4.461123 4.132548 11.218845 35 H 7.544626 7.008445 6.638980 5.379415 10.710267 36 H 6.048338 4.892941 4.047939 2.562484 9.713023 37 H 10.054414 8.032054 8.076300 3.348298 7.734660 38 H 11.853174 9.949964 9.785341 4.090165 5.634102 39 H 13.958131 12.179153 11.879092 5.838681 3.489160 40 H 12.516024 11.288047 10.588514 4.859947 3.492935 41 H 10.093403 8.813128 8.148627 2.473016 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149490 43 H 4.155091 2.788913 2.084426 5.109007 12.443516 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061723 3.615559 1.517726 0.000000 15 C 4.686825 4.132740 2.686100 1.563382 0.000000 16 C 5.084435 5.053690 3.897165 2.591246 1.483584 17 C 5.847829 5.775349 4.999204 3.828870 2.455605 18 C 6.439305 5.931793 5.313702 4.368636 2.813880 19 C 5.895203 5.007869 4.508550 3.878460 2.422871 20 C 4.925077 3.926886 3.180541 2.682213 1.473386 21 C 5.491755 4.803317 2.599236 1.472408 1.580952 22 C 6.619230 6.183606 3.883944 2.623135 2.681560 23 C 8.507471 8.410338 6.087214 4.796358 4.887146 24 C 8.804579 8.387374 6.040892 4.837710 4.725734 25 C 10.205465 9.659030 7.320151 6.190958 5.956603 26 C 11.289878 10.874732 8.486754 7.335905 7.195379 27 C 12.582505 12.067834 9.693346 8.585892 8.363941 28 C 12.895327 12.180135 9.884485 8.852861 8.488351 29 C 11.965407 11.114255 8.908453 7.936710 7.474146 30 C 10.600762 9.810971 7.582528 6.567898 6.143272 31 C 14.292702 13.517289 11.244687 10.247857 9.844513 32 H 1.080122 3.133693 4.462259 4.879605 5.460899 33 H 3.147863 1.079565 2.879459 4.061531 4.428813 34 H 5.126810 5.450676 4.160446 2.760789 2.222187 35 H 7.508908 6.985505 6.339663 5.355442 3.795522 36 H 5.968704 4.908455 2.759581 2.182832 2.211309 37 H 9.279257 9.333678 7.032233 5.738473 5.863276 38 H 11.217908 10.984745 8.575578 7.390811 7.389241 39 H 13.433971 13.003502 10.601024 9.479383 9.313318 40 H 12.393769 11.396986 9.300626 8.416598 7.856923 41 H 9.925063 9.005161 6.882785 5.942501 5.413603 42 H 4.143624 2.666275 1.086810 2.174710 2.892614 43 H 3.900791 3.178355 1.093416 2.121670 3.553542 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452769 0.000000 19 C 2.759465 2.371657 1.345840 0.000000 20 C 2.442561 2.734662 2.355605 1.331784 0.000000 21 C 2.640679 3.723994 4.034389 3.615495 2.644889 22 C 3.105678 4.125794 4.617424 4.556187 3.865314 23 C 4.750438 5.575536 6.279867 6.590012 6.129377 24 C 4.831583 5.532103 5.924196 6.115367 5.739780 25 C 6.072952 6.588137 6.783706 7.001632 6.786428 26 C 7.186183 7.701160 8.006993 8.321153 8.112632 27 C 8.377421 8.781097 8.950269 9.268090 9.160136 28 C 8.614325 8.901314 8.841633 9.081900 9.078212 29 C 7.718792 7.966653 7.758234 7.896320 7.921145 30 C 6.409082 6.761196 6.653674 6.767147 6.689001 31 C 9.972641 10.183955 10.038475 10.283432 10.352335 32 H 5.621760 6.317543 7.038398 6.644093 5.774716 33 H 5.519288 6.145062 6.051942 4.955738 3.927646 34 H 1.082004 2.111288 3.399721 3.841139 3.429486 35 H 3.303434 2.191744 1.088083 2.158245 3.326448 36 H 3.480373 4.375918 4.345918 3.672904 2.713326 37 H 5.576532 6.345887 7.138323 7.554698 7.138186 38 H 7.280744 7.886051 8.374987 8.740851 8.453108 39 H 9.261414 9.674621 9.915251 10.283366 10.167980 40 H 8.182042 8.328628 7.933749 7.997212 8.113859 41 H 5.817739 6.132850 5.871366 5.859780 5.798991 42 H 4.297557 5.239022 5.254838 4.244347 2.943754 43 H 4.685352 5.886932 6.292710 5.536934 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092559 4.721798 3.032784 2.509036 1.399992 27 C 7.276736 5.973668 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213374 4.271897 2.796291 29 C 6.484780 5.518031 4.950548 3.764155 2.421228 30 C 5.125500 4.133108 3.767876 2.484989 1.399533 31 C 8.825627 7.727408 6.625279 5.707723 4.232132 32 H 6.319290 7.334483 9.050982 9.470183 10.900876 33 H 5.016719 6.466793 8.799947 8.614404 9.790477 34 H 2.972923 3.099946 4.335923 4.720485 6.054401 35 H 4.843429 5.226967 6.636097 6.188746 6.854158 36 H 1.085254 2.125795 4.475723 3.903572 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288745 4.841710 2.741833 2.737991 2.161345 39 H 8.219617 6.866910 5.077293 4.655014 3.405061 40 H 6.945144 6.153852 5.890037 4.632145 3.404443 41 H 4.471635 3.735345 4.030216 2.674308 2.145395 42 H 2.759443 4.155591 6.491566 6.216415 7.363213 43 H 3.069500 4.100693 6.082486 6.126102 7.404694 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926448 13.246250 13.629264 12.750258 11.375220 33 H 11.061256 12.185201 12.180838 11.044589 9.796909 34 H 7.024015 8.288335 8.698367 7.945574 6.617014 35 H 8.030928 8.852124 8.650864 7.577689 6.605757 36 H 6.242917 7.309308 7.307128 6.232020 4.945375 37 H 2.926794 4.257244 5.286556 5.303287 4.303133 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608534 9.725852 9.766378 8.692763 7.427761 43 H 8.476794 9.696865 9.971562 9.082872 7.770776 31 32 33 34 35 31 C 0.000000 32 H 15.040165 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088032 5.528068 6.065090 0.000000 35 H 9.758435 8.079669 7.050418 4.189700 0.000000 36 H 8.624440 6.893180 4.890310 3.982098 5.084016 37 H 6.627237 9.743406 9.777982 5.035226 7.434815 38 H 4.584662 11.783576 11.266682 6.958298 8.471257 39 H 2.673482 14.059859 13.158211 9.092108 9.804734 40 H 2.675253 13.221494 11.231847 8.530806 7.677477 41 H 4.599849 10.745024 8.923180 6.177798 5.855934 42 H 11.072866 5.192953 2.573868 4.775426 6.225510 43 H 11.332238 4.806735 3.537306 4.764074 7.298536 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584364 2.284677 0.000000 39 H 8.301317 4.713447 2.456812 0.000000 40 H 6.560964 6.321002 4.954262 4.298536 0.000000 41 H 4.160495 4.771157 4.292826 4.954337 2.479760 42 H 2.499291 7.500282 8.826166 10.684061 8.967556 43 H 3.207767 6.965532 8.488025 10.552068 9.535321 41 42 43 41 H 0.000000 42 H 6.627442 0.000000 43 H 7.165661 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891702537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550867254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000042 0.000036 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2252 188. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2230 213. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001275 -0.000000286 0.000000027 2 9 -0.000000343 -0.000001845 0.000000012 3 9 -0.000001360 0.000000848 -0.000000183 4 8 0.000001222 0.000000359 0.000000271 5 1 0.000001091 0.000000462 0.000000224 6 7 -0.000000312 0.000001489 -0.000000054 7 7 0.000000655 0.000001036 -0.000000013 8 7 0.000000091 0.000001278 0.000000041 9 7 0.000000115 -0.000000014 0.000000041 10 7 -0.000000821 -0.000000801 0.000000006 11 6 0.000001022 0.000000663 0.000000073 12 6 -0.000000176 0.000001136 -0.000000145 13 6 0.000000319 0.000001396 0.000000003 14 6 -0.000000151 -0.000000191 -0.000000138 15 6 0.000000229 0.000000656 0.000000184 16 6 -0.000000308 -0.000000637 0.000000172 17 6 -0.000000220 -0.000001713 0.000000118 18 6 -0.000001222 -0.000000561 -0.000000144 19 6 -0.000001329 -0.000000835 -0.000000110 20 6 -0.000001118 0.000000152 -0.000000267 21 6 -0.000000019 0.000000567 -0.000000519 22 6 0.000000076 0.000000080 0.000000206 23 6 0.000001270 -0.000000357 0.000000062 24 6 0.000000389 -0.000000306 0.000000153 25 6 0.000000274 -0.000000302 -0.000000080 26 6 0.000000671 -0.000000576 0.000000095 27 6 0.000000415 -0.000000770 0.000000063 28 6 -0.000000322 -0.000000588 0.000000034 29 6 -0.000000717 -0.000000381 -0.000000076 30 6 -0.000000451 -0.000000373 -0.000000013 31 6 -0.000000514 -0.000000720 -0.000000164 32 1 0.000000878 0.000000668 0.000000093 33 1 -0.000000724 0.000001624 -0.000000098 34 1 0.000000547 -0.000000771 0.000000051 35 1 -0.000001591 -0.000001520 -0.000000127 36 1 -0.000000382 0.000000764 -0.000000039 37 1 0.000001560 -0.000000712 0.000000153 38 1 0.000001119 -0.000000640 0.000000213 39 1 0.000000706 -0.000000870 0.000000092 40 1 -0.000001265 -0.000000322 -0.000000146 41 1 -0.000000829 -0.000000127 -0.000000078 42 1 -0.000000312 0.000001433 -0.000000030 43 1 0.000000563 0.000001607 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 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 0.000000547 RMS 0.000000118 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 20 92 DE= 1.36D-12 DEPred=-2.01D-11 R=-6.78D-02 Trust test=-6.78D-02 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00217 0.00374 0.00847 0.01014 Eigenvalues --- 0.01323 0.01540 0.01567 0.01616 0.01824 Eigenvalues --- 0.01857 0.01938 0.02023 0.02065 0.02096 Eigenvalues --- 0.02112 0.02151 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02244 0.02270 0.02344 0.02380 Eigenvalues --- 0.02438 0.02518 0.02543 0.02606 0.02883 Eigenvalues --- 0.02996 0.03756 0.04471 0.05249 0.05441 Eigenvalues --- 0.05727 0.05858 0.06459 0.06550 0.07548 Eigenvalues --- 0.08037 0.08803 0.09232 0.10424 0.12017 Eigenvalues --- 0.12834 0.14469 0.15811 0.15884 0.15970 Eigenvalues --- 0.15998 0.16003 0.16013 0.16024 0.16129 Eigenvalues --- 0.16778 0.17287 0.18851 0.20445 0.21665 Eigenvalues --- 0.22023 0.22467 0.22687 0.22931 0.23688 Eigenvalues --- 0.23894 0.24268 0.24511 0.24613 0.24945 Eigenvalues --- 0.24994 0.25373 0.25978 0.27117 0.27888 Eigenvalues --- 0.29760 0.30229 0.31247 0.31677 0.33280 Eigenvalues --- 0.33544 0.33855 0.34358 0.34801 0.34969 Eigenvalues --- 0.35066 0.35250 0.35322 0.35387 0.35406 Eigenvalues --- 0.35428 0.35515 0.35669 0.35793 0.35989 Eigenvalues --- 0.36135 0.36586 0.37170 0.40396 0.42105 Eigenvalues --- 0.42544 0.44426 0.45796 0.46140 0.46501 Eigenvalues --- 0.47355 0.48019 0.48330 0.49563 0.50125 Eigenvalues --- 0.50360 0.51418 0.52401 0.54058 0.54253 Eigenvalues --- 0.55562 0.57072 0.57954 0.60087 0.60524 Eigenvalues --- 0.65091 0.67449 1.28457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.33002051D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36059 0.63941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.916506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669547 5.269929 7.278491 2 9 0 -1.115076 8.032209 3.889937 3 9 0 3.891431 9.710674 3.949346 4 8 0 3.114479 5.648248 4.846611 5 1 0 3.310379 5.419889 3.916273 6 7 0 5.280764 7.424247 0.936319 7 7 0 4.419036 6.009505 2.463433 8 7 0 4.982846 7.078433 3.075652 9 7 0 2.048240 7.513492 8.466230 10 7 0 -0.476365 9.384210 15.405898 11 6 0 4.621247 6.267876 1.183422 12 6 0 5.485257 7.908084 2.148364 13 6 0 4.947657 7.189115 4.523471 14 6 0 3.542155 6.942822 5.040575 15 6 0 2.431922 8.037999 4.930419 16 6 0 1.069219 7.566265 4.581807 17 6 0 0.118723 8.445182 4.213963 18 6 0 0.358921 9.865682 4.401115 19 6 0 1.646242 10.254511 4.347261 20 6 0 2.669022 9.406420 4.438408 21 6 0 3.080884 7.565696 6.292471 22 6 0 2.302065 6.892508 7.351523 23 6 0 1.021367 5.485238 8.851888 24 6 0 1.322214 6.728950 9.333540 25 6 0 0.937313 7.281650 10.646638 26 6 0 0.399028 6.469713 11.652116 27 6 0 0.031749 7.005737 12.875795 28 6 0 0.204924 8.373570 13.114545 29 6 0 0.748762 9.193467 12.120325 30 6 0 1.110751 8.647287 10.898928 31 6 0 -0.171911 8.933110 14.382043 32 1 0 4.280341 5.596831 0.408732 33 1 0 5.976176 8.836683 2.397688 34 1 0 0.844811 6.509523 4.642397 35 1 0 -0.460527 10.489158 4.752833 36 1 0 3.714609 8.343862 6.705539 37 1 0 0.453295 4.697137 9.323783 38 1 0 0.273959 5.404849 11.488656 39 1 0 -0.383019 6.370450 13.650116 40 1 0 0.883621 10.252698 12.308033 41 1 0 1.532983 9.275204 10.123532 42 1 0 5.318221 8.173751 4.796107 43 1 0 5.597738 6.424132 4.956777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183301 0.000000 3 F 5.978310 5.280709 0.000000 4 O 2.853943 4.948498 4.232262 0.000000 5 H 3.744239 5.139024 4.330075 0.977780 0.000000 6 N 7.609541 7.071086 4.029432 4.810130 4.096339 7 N 5.593876 6.062395 4.023052 2.740788 1.920290 8 N 5.649114 6.225544 2.980473 2.944915 2.500911 9 N 2.566653 5.587316 5.350440 4.209233 5.165102 10 N 9.358792 11.612632 12.265269 11.762232 12.730544 11 C 6.845312 6.583578 4.476139 4.009145 3.147369 12 C 6.916481 6.827363 3.005519 4.243582 3.747894 13 C 4.692485 6.153771 2.793473 2.416450 2.485865 14 C 3.363554 4.919404 2.995626 1.377117 1.907118 15 C 3.709025 3.696462 2.427038 2.486728 2.941883 16 C 3.592444 2.338147 3.600469 2.816380 3.173746 17 C 4.677458 1.340821 3.988084 4.147003 4.407685 18 C 5.578348 2.407404 3.564653 5.057501 5.358288 19 C 5.782621 3.573884 2.344135 4.860322 5.131147 20 C 5.116207 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857559 3.278437 2.401717 3.209901 22 C 1.743036 4.995834 4.694992 2.912522 3.871207 23 C 1.715247 5.972638 7.080007 4.522160 5.440968 24 C 2.544132 6.105054 6.669416 4.951026 5.917197 25 C 3.990941 7.101313 7.712373 6.406900 7.375324 26 C 4.709808 8.061347 9.057228 7.373152 8.331948 27 C 6.084836 9.116715 10.094321 8.707111 9.671471 28 C 6.770320 9.324823 9.968905 9.178868 10.147723 29 C 6.299631 8.518316 8.769765 8.430427 9.386599 30 C 4.982606 7.379606 7.560401 7.045544 8.000745 31 C 8.201848 10.572865 11.223036 10.607315 11.575898 32 H 7.356405 6.867341 5.441589 4.588753 3.643485 33 H 7.422332 7.291079 2.741835 4.934840 4.592064 34 H 3.027502 2.593439 4.473207 2.436163 2.791699 35 H 6.177095 2.685074 4.493459 6.018627 6.373151 36 H 3.736257 5.599161 3.081565 3.328980 4.061160 37 H 2.447566 6.565757 8.114241 5.294486 6.158446 38 H 4.437495 8.159226 9.405713 7.228039 8.158496 39 H 6.783935 9.927660 11.114538 9.500303 10.454303 40 H 7.123338 8.932508 8.899908 9.047126 9.983327 41 H 4.914787 6.885852 6.623631 6.595592 7.520149 42 H 5.282730 6.498345 2.261607 3.352193 3.519842 43 H 4.706722 6.984693 3.837676 2.603979 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626932 6.153009 0.000000 10 N 15.695691 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823760 15.426471 12 C 1.320973 2.200158 1.341865 7.203070 14.611027 13 C 3.610250 2.432010 1.452469 4.904813 12.355795 14 C 4.483241 2.877788 2.440267 3.780550 11.381951 15 C 4.944232 3.761573 3.296686 3.595035 10.954728 16 C 5.571972 4.258202 4.221725 4.006246 11.083984 17 C 6.199349 5.243049 5.179135 4.761603 11.247014 18 C 6.495380 5.925305 5.559342 4.991168 11.046935 19 C 5.731899 5.408998 4.778848 4.963940 11.294085 20 C 4.797378 4.301407 3.553928 4.493539 11.409636 21 C 5.792050 4.344411 3.768661 2.407137 9.950657 22 C 7.092971 5.399508 5.050171 1.301007 8.877004 23 C 9.195567 7.254748 7.183070 2.305866 7.771759 24 C 9.309506 7.570092 7.258342 1.376535 6.867228 25 C 10.638431 8.983630 8.586470 2.458066 5.391641 26 C 11.814008 10.040127 9.743596 3.736207 4.832338 27 C 13.049077 11.342753 10.980048 4.875276 3.509521 28 C 13.227795 11.695886 11.193091 5.073892 2.595351 29 C 12.196360 10.810370 10.208180 4.226508 3.511739 30 C 10.869150 9.437172 8.868938 2.842955 4.834746 31 C 14.587524 13.102577 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182876 33 H 2.148062 3.228303 2.130206 7.348926 14.530953 34 H 5.852300 4.215802 4.461130 4.132541 11.218836 35 H 7.544660 7.008479 6.638998 5.379388 10.710227 36 H 6.048342 4.892945 4.047940 2.562486 9.713024 37 H 10.054409 8.032049 8.076295 3.348298 7.734665 38 H 11.853180 9.949971 9.785353 4.090172 5.634101 39 H 13.958136 12.179158 11.879101 5.838684 3.489160 40 H 12.516025 11.288046 10.588505 4.859941 3.492936 41 H 10.093403 8.813127 8.148618 2.473008 5.652677 42 H 3.932064 3.306639 2.066921 4.959690 12.149490 43 H 4.155091 2.788910 2.084426 5.109002 12.443509 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061726 3.615558 1.517726 0.000000 15 C 4.686840 4.132743 2.686099 1.563382 0.000000 16 C 5.084461 5.053699 3.897169 2.591247 1.483585 17 C 5.847868 5.775366 4.999210 3.828871 2.455605 18 C 6.439346 5.931812 5.313706 4.368638 2.813880 19 C 5.895235 5.007884 4.508552 3.878460 2.422869 20 C 4.925096 3.926893 3.180543 2.682215 1.473386 21 C 5.491760 4.803318 2.599233 1.472408 1.580950 22 C 6.619233 6.183605 3.883943 2.623135 2.681558 23 C 8.507469 8.410335 6.087211 4.796356 4.887143 24 C 8.804581 8.387374 6.040891 4.837709 4.725731 25 C 10.205468 9.659031 7.320150 6.190957 5.956600 26 C 11.289881 10.874738 8.486763 7.335908 7.195372 27 C 12.582508 12.067840 9.693353 8.585894 8.363934 28 C 12.895331 12.180137 9.884483 8.852861 8.488348 29 C 11.965412 11.114252 8.908442 7.936706 7.474147 30 C 10.600766 9.810968 7.582517 6.567893 6.143274 31 C 14.292706 13.517290 11.244685 10.247856 9.844509 32 H 1.080122 3.133693 4.462259 4.879608 5.460916 33 H 3.147863 1.079564 2.879459 4.061529 4.428810 34 H 5.126829 5.450680 4.160448 2.760789 2.222187 35 H 7.508951 6.985524 6.339664 5.355442 3.795521 36 H 5.968709 4.908456 2.759578 2.182833 2.211309 37 H 9.279252 9.333674 7.032229 5.738469 5.863273 38 H 11.217913 10.984756 8.575597 7.390820 7.389232 39 H 13.433974 13.003510 10.601036 9.479388 9.313309 40 H 12.393773 11.396979 9.300609 8.416592 7.856927 41 H 9.925067 9.005154 6.882765 5.942493 5.413611 42 H 4.143625 2.666275 1.086811 2.174710 2.892609 43 H 3.900789 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723988 4.034383 3.615490 2.644890 22 C 3.105670 4.125781 4.617411 4.556179 3.865314 23 C 4.750427 5.575517 6.279849 6.590000 6.129375 24 C 4.831570 5.532081 5.924175 6.115355 5.739779 25 C 6.072938 6.588111 6.783680 7.001617 6.786427 26 C 7.186156 7.701115 8.006949 8.321126 8.112626 27 C 8.377396 8.781054 8.950225 9.268064 9.160130 28 C 8.614312 8.901288 8.841605 9.081884 9.078211 29 C 7.718791 7.966646 7.758225 7.896317 7.921149 30 C 6.409083 6.761192 6.653669 6.767146 6.689007 31 C 9.972627 10.183929 10.038446 10.283416 10.352333 32 H 5.621790 6.317590 7.038447 6.644130 5.774738 33 H 5.519290 6.145069 6.051950 4.955744 3.927646 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375913 4.345912 3.672901 2.713331 37 H 5.576521 6.345868 7.138307 7.554687 7.138184 38 H 7.280708 7.885993 8.374932 8.740819 8.453100 39 H 9.261382 9.674567 9.915197 10.283333 10.167971 40 H 8.182049 8.328634 7.933753 7.997217 8.113867 41 H 5.817754 6.132868 5.871383 5.859793 5.799003 42 H 4.297555 5.239021 5.254836 4.244344 2.943752 43 H 4.685355 5.886936 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319296 7.334487 9.050980 9.470185 10.900880 33 H 5.016717 6.466791 8.799943 8.614403 9.790477 34 H 2.972922 3.099940 4.335913 4.720475 6.054391 35 H 4.843419 5.226949 6.636074 6.188716 6.854123 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288754 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890041 4.632145 3.404443 41 H 4.471627 3.735339 4.030220 2.674308 2.145395 42 H 2.759441 4.155590 6.491565 6.216416 7.363214 43 H 3.069495 4.100688 6.082482 6.126099 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246252 13.629270 12.750265 11.375227 33 H 11.061263 12.185208 12.180839 11.044583 9.796903 34 H 7.023992 8.288313 8.698357 7.945576 6.617018 35 H 8.030870 8.852066 8.650825 7.577674 6.605746 36 H 6.242927 7.309316 7.307129 6.232013 4.945367 37 H 2.926791 4.257244 5.286561 5.303294 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725863 9.766379 8.692753 7.427750 43 H 8.476805 9.696873 9.971556 9.082852 7.770755 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088023 5.528091 6.065088 0.000000 35 H 9.758395 8.079722 7.050427 4.189701 0.000000 36 H 8.624440 6.893186 4.890310 3.982097 5.084006 37 H 6.627243 9.743401 9.777977 5.035216 7.434794 38 H 4.584661 11.783576 11.266697 6.958264 8.471185 39 H 2.673483 14.059860 13.158221 9.092079 9.804662 40 H 2.675253 13.221503 11.231836 8.530816 7.677479 41 H 4.599849 10.745033 8.923168 6.177816 5.855952 42 H 11.072866 5.192954 2.573868 4.775424 6.225505 43 H 11.332231 4.806732 3.537308 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584382 2.284664 0.000000 39 H 8.301329 4.713444 2.456810 0.000000 40 H 6.560951 6.321011 4.954261 4.298536 0.000000 41 H 4.160476 4.771166 4.292826 4.954337 2.479760 42 H 2.499288 7.500280 8.826189 10.684077 8.967537 43 H 3.207758 6.965526 8.488051 10.552084 9.535291 41 42 43 41 H 0.000000 42 H 6.627419 0.000000 43 H 7.165627 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891394921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550559772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000024 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1870 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2249 2158. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001231 -0.000000200 0.000000132 2 9 -0.000000345 -0.000001877 0.000000010 3 9 -0.000001312 0.000000723 -0.000000123 4 8 0.000001030 0.000000328 0.000000183 5 1 0.000001079 0.000000406 0.000000065 6 7 -0.000000040 0.000001319 0.000000062 7 7 0.000000677 0.000000936 0.000000057 8 7 0.000000160 0.000001243 -0.000000110 9 7 0.000000085 -0.000000027 0.000000062 10 7 -0.000000768 -0.000000837 -0.000000129 11 6 0.000000638 0.000000821 0.000000080 12 6 -0.000000183 0.000001324 -0.000000093 13 6 0.000000253 0.000001289 -0.000000034 14 6 0.000000170 0.000000503 -0.000000039 15 6 -0.000000253 0.000000176 -0.000000073 16 6 -0.000000019 -0.000000691 0.000000095 17 6 -0.000000379 -0.000001472 0.000000027 18 6 -0.000001414 -0.000001056 -0.000000154 19 6 -0.000001130 -0.000000402 -0.000000147 20 6 -0.000000868 0.000000028 -0.000000174 21 6 -0.000000032 0.000000464 -0.000000045 22 6 0.000000288 0.000000058 0.000000026 23 6 0.000001154 -0.000000337 0.000000153 24 6 0.000000435 -0.000000315 0.000000153 25 6 0.000000252 -0.000000368 -0.000000010 26 6 0.000000741 -0.000000549 -0.000000002 27 6 0.000000426 -0.000001000 0.000000032 28 6 -0.000000261 -0.000000708 -0.000000180 29 6 -0.000000656 -0.000000239 -0.000000359 30 6 -0.000000511 -0.000000407 -0.000000093 31 6 -0.000000710 -0.000000503 0.000000432 32 1 0.000000894 0.000000669 0.000000078 33 1 -0.000000737 0.000001626 -0.000000148 34 1 0.000000527 -0.000000763 0.000000090 35 1 -0.000001596 -0.000001446 -0.000000134 36 1 -0.000000363 0.000000789 -0.000000059 37 1 0.000001527 -0.000000726 0.000000197 38 1 0.000001244 -0.000000680 0.000000224 39 1 0.000000780 -0.000000894 0.000000205 40 1 -0.000001351 -0.000000236 -0.000000129 41 1 -0.000000894 -0.000000098 -0.000000093 42 1 -0.000000344 0.000001492 -0.000000075 43 1 0.000000577 0.000001637 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000083 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 20 93 DE= -1.59D-11 DEPred=-3.92D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00095 0.00229 0.00324 0.00876 0.00996 Eigenvalues --- 0.01348 0.01558 0.01570 0.01596 0.01824 Eigenvalues --- 0.01858 0.01938 0.02035 0.02071 0.02097 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02245 0.02258 0.02344 0.02383 Eigenvalues --- 0.02443 0.02516 0.02545 0.02610 0.02900 Eigenvalues --- 0.02962 0.03782 0.04450 0.05272 0.05426 Eigenvalues --- 0.05729 0.05862 0.06468 0.06561 0.07550 Eigenvalues --- 0.08060 0.08826 0.09251 0.10537 0.12088 Eigenvalues --- 0.12852 0.14580 0.15822 0.15887 0.15969 Eigenvalues --- 0.15999 0.16003 0.16015 0.16023 0.16128 Eigenvalues --- 0.16804 0.17305 0.18863 0.20459 0.21694 Eigenvalues --- 0.22021 0.22493 0.22713 0.22930 0.23700 Eigenvalues --- 0.23892 0.24255 0.24520 0.24620 0.24945 Eigenvalues --- 0.24997 0.25433 0.25983 0.27228 0.27929 Eigenvalues --- 0.29771 0.30264 0.31259 0.31750 0.33288 Eigenvalues --- 0.33596 0.33897 0.34360 0.34799 0.34981 Eigenvalues --- 0.35072 0.35254 0.35321 0.35385 0.35406 Eigenvalues --- 0.35429 0.35520 0.35671 0.35794 0.35992 Eigenvalues --- 0.36141 0.36598 0.37182 0.40347 0.42154 Eigenvalues --- 0.42543 0.44474 0.45803 0.46189 0.46526 Eigenvalues --- 0.47456 0.48061 0.48408 0.49683 0.50204 Eigenvalues --- 0.50381 0.51398 0.52431 0.54082 0.54269 Eigenvalues --- 0.55766 0.57141 0.57939 0.60259 0.60720 Eigenvalues --- 0.65377 0.67473 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.43127140D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47800 0.52200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 0.00000 -0.00000 2.19116 R16 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 -0.00000 0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 0.00000 -0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 -0.00000 2.06626 R21 2.95436 0.00000 -0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 -0.00000 0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51671 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.179831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669544 5.269929 7.278492 2 9 0 -1.115072 8.032221 3.889934 3 9 0 3.891442 9.710669 3.949352 4 8 0 3.114474 5.648247 4.846610 5 1 0 3.310370 5.419890 3.916271 6 7 0 5.280765 7.424248 0.936319 7 7 0 4.419023 6.009509 2.463429 8 7 0 4.982844 7.078430 3.075652 9 7 0 2.048241 7.513491 8.466231 10 7 0 -0.476373 9.384210 15.405896 11 6 0 4.621236 6.267882 1.183419 12 6 0 5.485262 7.908079 2.148366 13 6 0 4.947657 7.189107 4.523470 14 6 0 3.542154 6.942819 5.040575 15 6 0 2.431925 8.037999 4.930421 16 6 0 1.069221 7.566270 4.581807 17 6 0 0.118729 8.445190 4.213961 18 6 0 0.358931 9.865689 4.401113 19 6 0 1.646253 10.254514 4.347261 20 6 0 2.669030 9.406419 4.438411 21 6 0 3.080885 7.565693 6.292472 22 6 0 2.302066 6.892506 7.351524 23 6 0 1.021365 5.485238 8.851889 24 6 0 1.322214 6.728949 9.333541 25 6 0 0.937313 7.281650 10.646639 26 6 0 0.399052 6.469708 11.652125 27 6 0 0.031771 7.005732 12.875804 28 6 0 0.204920 8.373570 13.114545 29 6 0 0.748735 9.193471 12.120316 30 6 0 1.110726 8.647291 10.898919 31 6 0 -0.171917 8.933110 14.382042 32 1 0 4.280323 5.596843 0.408727 33 1 0 5.976190 8.836672 2.397693 34 1 0 0.844809 6.509529 4.642398 35 1 0 -0.460516 10.489168 4.752830 36 1 0 3.714613 8.343858 6.705541 37 1 0 0.453290 4.697139 9.323784 38 1 0 0.274005 5.404840 11.488673 39 1 0 -0.382978 6.370441 13.650132 40 1 0 0.883574 10.252706 12.308016 41 1 0 1.532940 9.275213 10.123516 42 1 0 5.318226 8.173741 4.796109 43 1 0 5.597735 6.424120 4.956774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183306 0.000000 3 F 5.978309 5.280710 0.000000 4 O 2.853943 4.948496 4.232260 0.000000 5 H 3.744239 5.139017 4.330072 0.977780 0.000000 6 N 7.609544 7.071082 4.029430 4.810132 4.096342 7 N 5.593876 6.062383 4.023045 2.740787 1.920290 8 N 5.649115 6.225541 2.980469 2.944915 2.500913 9 N 2.566653 5.587318 5.350438 4.209233 5.165101 10 N 9.358792 11.612631 12.265268 11.762233 12.730544 11 C 6.845313 6.583566 4.476133 4.009146 3.147370 12 C 6.916483 6.827363 3.005519 4.243584 3.747896 13 C 4.692484 6.153770 2.793471 2.416450 2.485866 14 C 3.363555 4.919403 2.995624 1.377117 1.907118 15 C 3.709026 3.696462 2.427038 2.486727 2.941880 16 C 3.592447 2.338147 3.600469 2.816379 3.173741 17 C 4.677463 1.340821 3.988084 4.147002 4.407679 18 C 5.578353 2.407404 3.564653 5.057499 5.358282 19 C 5.782625 3.573885 2.344135 4.860321 5.131143 20 C 5.116208 4.063087 1.351309 3.806430 4.071408 21 C 2.869608 4.857560 3.278435 2.401717 3.209901 22 C 1.743036 4.995837 4.694991 2.912522 3.871207 23 C 1.715247 5.972644 7.080006 4.522160 5.440968 24 C 2.544132 6.105058 6.669414 4.951026 5.917197 25 C 3.990940 7.101317 7.712371 6.406900 7.375324 26 C 4.709808 8.061366 9.057225 7.373150 8.331946 27 C 6.084835 9.116731 10.094320 8.707110 9.671470 28 C 6.770319 9.324823 9.968903 9.178868 10.147723 29 C 6.299630 8.518301 8.769763 8.430429 9.386599 30 C 4.982605 7.379590 7.560399 7.045546 8.000745 31 C 8.201848 10.572865 11.223035 10.607316 11.575897 32 H 7.356406 6.867325 5.441582 4.588753 3.643486 33 H 7.422335 7.291085 2.741841 4.934843 4.592066 34 H 3.027505 2.593439 4.473207 2.436162 2.791695 35 H 6.177101 2.685074 4.493459 6.018626 6.373145 36 H 3.736257 5.599161 3.081561 3.328980 4.061160 37 H 2.447567 6.565763 8.114240 5.294486 6.158447 38 H 4.437494 8.159258 9.405710 7.228036 8.158493 39 H 6.783935 9.927685 11.114537 9.500301 10.454301 40 H 7.123337 8.932482 8.899906 9.047128 9.983328 41 H 4.914786 6.885821 6.623629 6.595594 7.520150 42 H 5.282729 6.498346 2.261606 3.352192 3.519843 43 H 4.706720 6.984691 3.837674 2.603978 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626930 6.153009 0.000000 10 N 15.695692 14.242927 13.680446 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426470 12 C 1.320973 2.200158 1.341864 7.203071 14.611029 13 C 3.610250 2.432010 1.452469 4.904814 12.355799 14 C 4.483242 2.877786 2.440267 3.780550 11.381952 15 C 4.944232 3.761566 3.296685 3.595035 10.954728 16 C 5.571970 4.258193 4.221722 4.006247 11.083983 17 C 6.199344 5.243037 5.179131 4.761605 11.247014 18 C 6.495373 5.925292 5.559338 4.991171 11.046936 19 C 5.731894 5.408988 4.778843 4.963942 11.294086 20 C 4.797375 4.301398 3.553925 4.493539 11.409636 21 C 5.792050 4.344409 3.768661 2.407137 9.950658 22 C 7.092972 5.399506 5.050171 1.301007 8.877005 23 C 9.195569 7.254748 7.183070 2.305866 7.771758 24 C 9.309506 7.570090 7.258343 1.376535 6.867228 25 C 10.638431 8.983628 8.586470 2.458066 5.391641 26 C 11.814007 10.040124 9.743592 3.736205 4.832338 27 C 13.049076 11.342751 10.980045 4.875274 3.509521 28 C 13.227796 11.695884 11.193092 5.073892 2.595351 29 C 12.196361 10.810370 10.208185 4.226510 3.511739 30 C 10.869151 9.437172 8.868943 2.842958 4.834747 31 C 14.587524 13.102577 12.563673 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577826 16.182873 33 H 2.148062 3.228303 2.130206 7.348928 14.530957 34 H 5.852301 4.215796 4.461130 4.132540 11.218833 35 H 7.544653 7.008466 6.638993 5.379393 10.710229 36 H 6.048341 4.892943 4.047940 2.562486 9.713026 37 H 10.054412 8.032050 8.076296 3.348298 7.734662 38 H 11.853177 9.949966 9.785346 4.090168 5.634102 39 H 13.958135 12.179155 11.879096 5.838683 3.489160 40 H 12.516028 11.288047 10.588513 4.859944 3.492936 41 H 10.093406 8.813128 8.148625 2.473013 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149493 43 H 4.155091 2.788912 2.084426 5.109005 12.443516 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061725 3.615559 1.517726 0.000000 15 C 4.686835 4.132745 2.686100 1.563382 0.000000 16 C 5.084453 5.053701 3.897168 2.591247 1.483584 17 C 5.847857 5.775366 4.999209 3.828871 2.455605 18 C 6.439333 5.931811 5.313705 4.368637 2.813880 19 C 5.895223 5.007883 4.508552 3.878460 2.422869 20 C 4.925088 3.926893 3.180542 2.682214 1.473386 21 C 5.491759 4.803319 2.599234 1.472408 1.580951 22 C 6.619232 6.183606 3.883943 2.623135 2.681559 23 C 8.507469 8.410336 6.087211 4.796356 4.887145 24 C 8.804580 8.387375 6.040891 4.837710 4.725732 25 C 10.205467 9.659032 7.320151 6.190958 5.956600 26 C 11.289879 10.874736 8.486758 7.335906 7.195375 27 C 12.582507 12.067838 9.693350 8.585893 8.363936 28 C 12.895329 12.180138 9.884486 8.852861 8.488347 29 C 11.965411 11.114257 8.908450 7.936709 7.474144 30 C 10.600765 9.810973 7.582525 6.567896 6.143271 31 C 14.292705 13.517293 11.244688 10.247858 9.844509 32 H 1.080122 3.133693 4.462259 4.879607 5.460910 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126825 5.450683 4.160448 2.760789 2.222187 35 H 7.508938 6.985523 6.339664 5.355442 3.795521 36 H 5.968707 4.908457 2.759579 2.182833 2.211309 37 H 9.279254 9.333676 7.032229 5.738470 5.863274 38 H 11.217910 10.984750 8.575586 7.390814 7.389236 39 H 13.433972 13.003507 10.601030 9.479385 9.313313 40 H 12.393772 11.396986 9.300621 8.416596 7.856922 41 H 9.925067 9.005161 6.882779 5.942498 5.413604 42 H 4.143624 2.666275 1.086811 2.174710 2.892611 43 H 3.900790 3.178355 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371657 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723989 4.034384 3.615491 2.644889 22 C 3.105672 4.125784 4.617414 4.556181 3.865314 23 C 4.750430 5.575522 6.279855 6.590005 6.129376 24 C 4.831572 5.532085 5.924179 6.115358 5.739779 25 C 6.072940 6.588115 6.783685 7.001620 6.786427 26 C 7.186165 7.701130 8.006964 8.321136 8.112629 27 C 8.377403 8.781066 8.950239 9.268074 9.160133 28 C 8.614311 8.901289 8.841608 9.081886 9.078211 29 C 7.718783 7.966635 7.758216 7.896311 7.921145 30 C 6.409074 6.761181 6.653658 6.767140 6.689003 31 C 9.972627 10.183929 10.038449 10.283418 10.352334 32 H 5.621781 6.317575 7.038431 6.644116 5.774728 33 H 5.519295 6.145074 6.051955 4.955748 3.927651 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480371 4.375914 4.345912 3.672901 2.713330 37 H 5.576524 6.345873 7.138312 7.554691 7.138186 38 H 7.280724 7.886018 8.374956 8.740834 8.453105 39 H 9.261393 9.674586 9.915218 10.283347 10.167976 40 H 8.182036 8.328615 7.933734 7.997206 8.113861 41 H 5.817737 6.132844 5.871359 5.859778 5.798995 42 H 4.297557 5.239022 5.254838 4.244346 2.943753 43 H 4.685354 5.886935 6.292712 5.536934 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092561 4.721799 3.032784 2.509036 1.399992 27 C 7.276738 5.973669 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213375 4.271897 2.796291 29 C 6.484779 5.518029 4.950549 3.764155 2.421228 30 C 5.125499 4.133107 3.767877 2.484989 1.399533 31 C 8.825628 7.727408 6.625280 5.707724 4.232133 32 H 6.319294 7.334486 9.050980 9.470184 10.900878 33 H 5.016720 6.466793 8.799946 8.614405 9.790479 34 H 2.972921 3.099941 4.335915 4.720475 6.054390 35 H 4.843421 5.226954 6.636081 6.188723 6.854129 36 H 1.085254 2.125795 4.475724 3.903574 4.936997 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288749 4.841712 2.741831 2.737992 2.161346 39 H 8.219619 6.866911 5.077293 4.655015 3.405061 40 H 6.945141 6.153850 5.890039 4.632145 3.404443 41 H 4.471632 3.735342 4.030218 2.674308 2.145395 42 H 2.759441 4.155590 6.491565 6.216416 7.363214 43 H 3.069497 4.100689 6.082482 6.126100 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926448 13.246251 13.629267 12.750261 11.375224 33 H 11.061261 12.185207 12.180842 11.044591 9.796910 34 H 7.023999 8.288318 8.698355 7.945567 6.617008 35 H 8.030890 8.852084 8.650829 7.577662 6.605734 36 H 6.242922 7.309313 7.307130 6.232019 4.945374 37 H 2.926793 4.257244 5.286558 5.303290 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608539 9.725858 9.766381 8.692761 7.427758 43 H 8.476798 9.696869 9.971561 9.082865 7.770768 31 32 33 34 35 31 C 0.000000 32 H 15.040168 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.088020 5.528085 6.065094 0.000000 35 H 9.758398 8.079704 7.050432 4.189701 0.000000 36 H 8.624442 6.893184 4.890312 3.982096 5.084008 37 H 6.627240 9.743402 9.777980 5.035218 7.434801 38 H 4.584662 11.783575 11.266690 6.958278 8.471216 39 H 2.673483 14.059859 13.158218 9.092089 9.804688 40 H 2.675253 13.221499 11.231847 8.530801 7.677456 41 H 4.599849 10.745029 8.923179 6.177798 5.855922 42 H 11.072869 5.192954 2.573868 4.775425 6.225507 43 H 11.332237 4.806734 3.537305 4.764077 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584372 2.284672 0.000000 39 H 8.301323 4.713446 2.456811 0.000000 40 H 6.560961 6.321005 4.954261 4.298536 0.000000 41 H 4.160490 4.771160 4.292826 4.954337 2.479760 42 H 2.499289 7.500280 8.826176 10.684069 8.967551 43 H 3.207761 6.965526 8.488035 10.552075 9.535311 41 42 43 41 H 0.000000 42 H 6.627435 0.000000 43 H 7.165648 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892339181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551503958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000012 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1976 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3311 1207. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001248 -0.000000281 0.000000127 2 9 -0.000000270 -0.000001867 0.000000021 3 9 -0.000001189 0.000000755 -0.000000177 4 8 0.000001099 0.000000364 0.000000156 5 1 0.000001068 0.000000430 0.000000172 6 7 -0.000000167 0.000001267 -0.000000138 7 7 0.000000772 0.000001008 0.000000040 8 7 0.000000055 0.000001189 0.000000120 9 7 0.000000141 0.000000024 -0.000000074 10 7 -0.000000779 -0.000000825 -0.000000073 11 6 0.000000768 0.000000810 0.000000008 12 6 -0.000000203 0.000001247 -0.000000061 13 6 0.000000218 0.000001324 -0.000000032 14 6 0.000000084 0.000000189 -0.000000037 15 6 0.000000102 0.000000225 0.000000122 16 6 -0.000000159 -0.000000748 0.000000094 17 6 -0.000000502 -0.000001224 0.000000014 18 6 -0.000001144 -0.000000876 -0.000000089 19 6 -0.000001572 -0.000000694 -0.000000105 20 6 -0.000001029 0.000000258 -0.000000254 21 6 0.000000067 0.000000476 -0.000000219 22 6 0.000000161 0.000000201 0.000000141 23 6 0.000001126 -0.000000506 0.000000089 24 6 0.000000502 -0.000000266 0.000000036 25 6 0.000000226 -0.000000379 0.000000054 26 6 0.000000625 -0.000000593 0.000000159 27 6 0.000000415 -0.000000626 0.000000069 28 6 -0.000000300 -0.000000581 0.000000017 29 6 -0.000000768 -0.000000454 0.000000028 30 6 -0.000000460 -0.000000248 -0.000000003 31 6 -0.000000537 -0.000000760 -0.000000191 32 1 0.000000909 0.000000676 0.000000091 33 1 -0.000000724 0.000001732 -0.000000120 34 1 0.000000520 -0.000000880 0.000000077 35 1 -0.000001508 -0.000001542 -0.000000177 36 1 -0.000000390 0.000000766 -0.000000065 37 1 0.000001532 -0.000000740 0.000000201 38 1 0.000001165 -0.000000676 0.000000179 39 1 0.000000726 -0.000000870 0.000000097 40 1 -0.000001267 -0.000000336 -0.000000156 41 1 -0.000000802 -0.000000114 -0.000000113 42 1 -0.000000324 0.000001508 -0.000000072 43 1 0.000000566 0.000001639 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000686 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 0.000000062 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 20 94 DE= 4.55D-13 DEPred=-3.18D-11 R=-1.43D-02 Trust test=-1.43D-02 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00216 0.00366 0.00802 0.01009 Eigenvalues --- 0.01311 0.01521 0.01570 0.01609 0.01824 Eigenvalues --- 0.01856 0.01938 0.02007 0.02064 0.02095 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02243 0.02267 0.02344 0.02378 Eigenvalues --- 0.02422 0.02516 0.02542 0.02601 0.02864 Eigenvalues --- 0.02969 0.03783 0.04439 0.05244 0.05449 Eigenvalues --- 0.05728 0.05862 0.06457 0.06549 0.07578 Eigenvalues --- 0.08020 0.08803 0.09225 0.10325 0.12025 Eigenvalues --- 0.12824 0.14441 0.15804 0.15886 0.15970 Eigenvalues --- 0.15999 0.16003 0.16016 0.16024 0.16130 Eigenvalues --- 0.16772 0.17275 0.18802 0.20433 0.21687 Eigenvalues --- 0.22025 0.22479 0.22673 0.22937 0.23694 Eigenvalues --- 0.23893 0.24258 0.24521 0.24615 0.24948 Eigenvalues --- 0.24993 0.25375 0.25977 0.27138 0.27906 Eigenvalues --- 0.29773 0.30237 0.31255 0.31716 0.33280 Eigenvalues --- 0.33579 0.33816 0.34361 0.34809 0.34960 Eigenvalues --- 0.35074 0.35252 0.35323 0.35379 0.35408 Eigenvalues --- 0.35428 0.35521 0.35671 0.35792 0.35989 Eigenvalues --- 0.36137 0.36583 0.37205 0.40399 0.42120 Eigenvalues --- 0.42544 0.44401 0.45803 0.46215 0.46493 Eigenvalues --- 0.47375 0.48071 0.48482 0.49700 0.50157 Eigenvalues --- 0.50352 0.51413 0.52445 0.54052 0.54258 Eigenvalues --- 0.55894 0.57139 0.58150 0.60253 0.61212 Eigenvalues --- 0.65671 0.67443 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.18220417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64133 0.35867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.905301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669545 5.269929 7.278490 2 9 0 -1.115076 8.032220 3.889944 3 9 0 3.891436 9.710671 3.949345 4 8 0 3.114476 5.648247 4.846610 5 1 0 3.310374 5.419890 3.916271 6 7 0 5.280766 7.424245 0.936318 7 7 0 4.419030 6.009506 2.463430 8 7 0 4.982846 7.078430 3.075651 9 7 0 2.048241 7.513491 8.466230 10 7 0 -0.476372 9.384211 15.405895 11 6 0 4.621243 6.267877 1.183420 12 6 0 5.485261 7.908079 2.148364 13 6 0 4.947657 7.189110 4.523470 14 6 0 3.542155 6.942820 5.040574 15 6 0 2.431924 8.037999 4.930420 16 6 0 1.069220 7.566269 4.581809 17 6 0 0.118726 8.445189 4.213968 18 6 0 0.358928 9.865688 4.401121 19 6 0 1.646249 10.254514 4.347265 20 6 0 2.669028 9.406420 4.438410 21 6 0 3.080886 7.565694 6.292471 22 6 0 2.302066 6.892507 7.351523 23 6 0 1.021366 5.485238 8.851887 24 6 0 1.322214 6.728949 9.333540 25 6 0 0.937313 7.281650 10.646638 26 6 0 0.399045 6.469709 11.652121 27 6 0 0.031764 7.005733 12.875800 28 6 0 0.204921 8.373570 13.114543 29 6 0 0.748742 9.193470 12.120317 30 6 0 1.110733 8.647290 10.898920 31 6 0 -0.171917 8.933110 14.382041 32 1 0 4.280333 5.596835 0.408729 33 1 0 5.976184 8.836675 2.397689 34 1 0 0.844809 6.509528 4.642399 35 1 0 -0.460519 10.489166 4.752842 36 1 0 3.714613 8.343859 6.705540 37 1 0 0.453292 4.697139 9.323782 38 1 0 0.273992 5.404842 11.488667 39 1 0 -0.382991 6.370444 13.650126 40 1 0 0.883586 10.252704 12.308019 41 1 0 1.532952 9.275210 10.123520 42 1 0 5.318224 8.173745 4.796107 43 1 0 5.597737 6.424126 4.956775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183301 0.000000 3 F 5.978310 5.280709 0.000000 4 O 2.853943 4.948499 4.232261 0.000000 5 H 3.744239 5.139024 4.330073 0.977780 0.000000 6 N 7.609543 7.071091 4.029430 4.810131 4.096340 7 N 5.593876 6.062395 4.023048 2.740787 1.920289 8 N 5.649114 6.225547 2.980471 2.944915 2.500912 9 N 2.566653 5.587312 5.350441 4.209233 5.165102 10 N 9.358792 11.612620 12.265271 11.762233 12.730544 11 C 6.845312 6.583580 4.476135 4.009145 3.147369 12 C 6.916482 6.827368 3.005519 4.243583 3.747895 13 C 4.692484 6.153772 2.793473 2.416450 2.485865 14 C 3.363555 4.919404 2.995626 1.377117 1.907118 15 C 3.709025 3.696462 2.427038 2.486728 2.941882 16 C 3.592445 2.338147 3.600469 2.816381 3.173745 17 C 4.677459 1.340821 3.988084 4.147004 4.407684 18 C 5.578349 2.407404 3.564653 5.057501 5.358287 19 C 5.782622 3.573884 2.344135 4.860322 5.131146 20 C 5.116208 4.063087 1.351309 3.806430 4.071410 21 C 2.869608 4.857558 3.278438 2.401717 3.209901 22 C 1.743036 4.995832 4.694994 2.912522 3.871207 23 C 1.715247 5.972636 7.080008 4.522160 5.440969 24 C 2.544132 6.105050 6.669417 4.951027 5.917197 25 C 3.990940 7.101307 7.712375 6.406900 7.375324 26 C 4.709808 8.061352 9.057229 7.373151 8.331947 27 C 6.084835 9.116717 10.094323 8.707111 9.671471 28 C 6.770320 9.324813 9.968907 9.178868 10.147723 29 C 6.299630 8.518296 8.769767 8.430428 9.386599 30 C 4.982605 7.379586 7.560403 7.045545 8.000745 31 C 8.201848 10.572855 11.223038 10.607316 11.575898 32 H 7.356406 6.867342 5.441585 4.588753 3.643485 33 H 7.422333 7.291086 2.741838 4.934841 4.592065 34 H 3.027503 2.593439 4.473206 2.436163 2.791699 35 H 6.177096 2.685074 4.493459 6.018627 6.373150 36 H 3.736257 5.599160 3.081567 3.328980 4.061161 37 H 2.447566 6.565755 8.114242 5.294486 6.158447 38 H 4.437495 8.159241 9.405713 7.228037 8.158494 39 H 6.783935 9.927669 11.114540 9.500302 10.454302 40 H 7.123338 8.932480 8.899910 9.047128 9.983328 41 H 4.914787 6.885822 6.623633 6.595594 7.520150 42 H 5.282729 6.498346 2.261608 3.352193 3.519843 43 H 4.706721 6.984693 3.837676 2.603979 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626931 6.153009 0.000000 10 N 15.695693 14.242928 13.680446 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823760 15.426471 12 C 1.320973 2.200158 1.341864 7.203072 14.611029 13 C 3.610250 2.432010 1.452469 4.904813 12.355798 14 C 4.483242 2.877787 2.440267 3.780550 11.381952 15 C 4.944234 3.761571 3.296686 3.595035 10.954727 16 C 5.571975 4.258200 4.221726 4.006245 11.083980 17 C 6.199353 5.243048 5.179137 4.761600 11.247006 18 C 6.495383 5.925303 5.559343 4.991165 11.046927 19 C 5.731902 5.408996 4.778848 4.963938 11.294080 20 C 4.797379 4.301404 3.553928 4.493539 11.409635 21 C 5.792051 4.344411 3.768661 2.407137 9.950658 22 C 7.092972 5.399507 5.050171 1.301007 8.877005 23 C 9.195568 7.254748 7.183070 2.305866 7.771758 24 C 9.309506 7.570091 7.258343 1.376535 6.867228 25 C 10.638432 8.983629 8.586471 2.458066 5.391641 26 C 11.814008 10.040125 9.743593 3.736205 4.832338 27 C 13.049077 11.342752 10.980046 4.875275 3.509521 28 C 13.227796 11.695885 11.193092 5.073892 2.595351 29 C 12.196362 10.810370 10.208184 4.226509 3.511739 30 C 10.869152 9.437173 8.868942 2.842957 4.834747 31 C 14.587525 13.102578 12.563673 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182875 33 H 2.148062 3.228303 2.130206 7.348928 14.530957 34 H 5.852303 4.215801 4.461131 4.132539 11.218831 35 H 7.544663 7.008477 6.638999 5.379384 10.710216 36 H 6.048342 4.892944 4.047940 2.562486 9.713026 37 H 10.054411 8.032050 8.076296 3.348298 7.734663 38 H 11.853178 9.949968 9.785348 4.090169 5.634101 39 H 13.958136 12.179156 11.879098 5.838683 3.489160 40 H 12.516028 11.288048 10.588511 4.859944 3.492936 41 H 10.093407 8.813129 8.148623 2.473011 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149493 43 H 4.155091 2.788911 2.084426 5.109003 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061726 3.615559 1.517726 0.000000 15 C 4.686839 4.132745 2.686099 1.563382 0.000000 16 C 5.084461 5.053703 3.897169 2.591247 1.483585 17 C 5.847869 5.775371 4.999210 3.828872 2.455605 18 C 6.439346 5.931816 5.313706 4.368637 2.813880 19 C 5.895234 5.007887 4.508552 3.878460 2.422869 20 C 4.925095 3.926895 3.180542 2.682215 1.473386 21 C 5.491760 4.803319 2.599233 1.472408 1.580950 22 C 6.619233 6.183606 3.883943 2.623135 2.681559 23 C 8.507469 8.410336 6.087211 4.796356 4.887144 24 C 8.804581 8.387375 6.040891 4.837710 4.725731 25 C 10.205468 9.659032 7.320151 6.190958 5.956599 26 C 11.289880 10.874737 8.486759 7.335907 7.195373 27 C 12.582508 12.067839 9.693351 8.585893 8.363935 28 C 12.895331 12.180138 9.884485 8.852861 8.488347 29 C 11.965412 11.114256 8.908448 7.936708 7.474144 30 C 10.600766 9.810972 7.582523 6.567895 6.143271 31 C 14.292706 13.517293 11.244688 10.247857 9.844509 32 H 1.080122 3.133693 4.462259 4.879608 5.460915 33 H 3.147863 1.079564 2.879458 4.061530 4.428813 34 H 5.126829 5.450683 4.160449 2.760789 2.222187 35 H 7.508952 6.985528 6.339664 5.355441 3.795521 36 H 5.968709 4.908457 2.759578 2.182833 2.211309 37 H 9.279253 9.333675 7.032229 5.738470 5.863273 38 H 11.217911 10.984752 8.575589 7.390816 7.389235 39 H 13.433973 13.003508 10.601032 9.479386 9.313311 40 H 12.393774 11.396985 9.300618 8.416595 7.856923 41 H 9.925068 9.005160 6.882774 5.942497 5.413605 42 H 4.143625 2.666275 1.086811 2.174710 2.892610 43 H 3.900790 3.178355 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034381 3.615489 2.644890 22 C 3.105669 4.125779 4.617409 4.556178 3.865314 23 C 4.750426 5.575516 6.279848 6.590000 6.129376 24 C 4.831569 5.532078 5.924172 6.115353 5.739779 25 C 6.072936 6.588107 6.783676 7.001615 6.786426 26 C 7.186160 7.701119 8.006952 8.321129 8.112627 27 C 8.377398 8.781056 8.950227 9.268066 9.160132 28 C 8.614308 8.901281 8.841598 9.081880 9.078210 29 C 7.718782 7.966631 7.758210 7.896308 7.921146 30 C 6.409074 6.761177 6.653653 6.767137 6.689003 31 C 9.972623 10.183921 10.038439 10.283412 10.352333 32 H 5.621790 6.317590 7.038446 6.644128 5.774736 33 H 5.519295 6.145075 6.051957 4.955749 3.927650 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375912 4.345910 3.672899 2.713331 37 H 5.576521 6.345867 7.138305 7.554687 7.138185 38 H 7.280717 7.886004 8.374943 8.740825 8.453103 39 H 9.261387 9.674574 9.915204 10.283338 10.167973 40 H 8.182036 8.328613 7.933731 7.997204 8.113862 41 H 5.817738 6.132844 5.871358 5.859777 5.798996 42 H 4.297556 5.239022 5.254836 4.244344 2.943752 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032784 2.509037 1.399992 27 C 7.276739 5.973669 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213375 4.271897 2.796291 29 C 6.484778 5.518029 4.950550 3.764155 2.421228 30 C 5.125498 4.133106 3.767878 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319296 7.334487 9.050980 9.470185 10.900879 33 H 5.016719 6.466792 8.799945 8.614405 9.790479 34 H 2.972921 3.099940 4.335913 4.720473 6.054388 35 H 4.843417 5.226947 6.636073 6.188713 6.854117 36 H 1.085254 2.125795 4.475724 3.903574 4.936997 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288751 4.841713 2.741831 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945140 6.153849 5.890040 4.632145 3.404443 41 H 4.471631 3.735341 4.030218 2.674308 2.145395 42 H 2.759441 4.155590 6.491565 6.216416 7.363214 43 H 3.069495 4.100688 6.082481 6.126099 7.404690 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926449 13.246252 13.629269 12.750264 11.375226 33 H 11.061262 12.185208 12.180842 11.044589 9.796908 34 H 7.023995 8.288315 8.698353 7.945567 6.617009 35 H 8.030874 8.852068 8.650816 7.577654 6.605727 36 H 6.242924 7.309314 7.307130 6.232018 4.945372 37 H 2.926792 4.257244 5.286559 5.303291 4.303137 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725860 9.766380 8.692759 7.427756 43 H 8.476800 9.696869 9.971559 9.082861 7.770763 31 32 33 34 35 31 C 0.000000 32 H 15.040170 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.088018 5.528091 6.065092 0.000000 35 H 9.758385 8.079721 7.050434 4.189701 0.000000 36 H 8.624442 6.893186 4.890312 3.982097 5.084004 37 H 6.627241 9.743402 9.777979 5.035215 7.434792 38 H 4.584662 11.783576 11.266692 6.958272 8.471198 39 H 2.673483 14.059860 13.158219 9.092084 9.804670 40 H 2.675253 13.221502 11.231844 8.530803 7.677450 41 H 4.599849 10.745032 8.923176 6.177801 5.855920 42 H 11.072868 5.192954 2.573868 4.775425 6.225505 43 H 11.332235 4.806733 3.537306 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584375 2.284670 0.000000 39 H 8.301325 4.713445 2.456810 0.000000 40 H 6.560959 6.321007 4.954261 4.298536 0.000000 41 H 4.160486 4.771162 4.292826 4.954337 2.479760 42 H 2.499288 7.500280 8.826180 10.684072 8.967547 43 H 3.207758 6.965526 8.488039 10.552077 9.535304 41 42 43 41 H 0.000000 42 H 6.627430 0.000000 43 H 7.165641 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892225540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551390345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1870 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001219 -0.000000304 0.000000112 2 9 -0.000000181 -0.000001876 0.000000034 3 9 -0.000001077 0.000000757 -0.000000168 4 8 0.000001053 0.000000350 0.000000109 5 1 0.000001047 0.000000438 0.000000193 6 7 -0.000000118 0.000001232 -0.000000152 7 7 0.000000695 0.000001007 0.000000043 8 7 0.000000109 0.000001153 0.000000087 9 7 0.000000097 0.000000029 -0.000000031 10 7 -0.000000782 -0.000000821 -0.000000081 11 6 0.000000677 0.000000865 0.000000022 12 6 -0.000000145 0.000001285 -0.000000043 13 6 0.000000220 0.000001318 -0.000000032 14 6 0.000000154 0.000000285 0.000000024 15 6 0.000000022 0.000000107 0.000000095 16 6 -0.000000177 -0.000000748 0.000000061 17 6 -0.000000589 -0.000001077 -0.000000057 18 6 -0.000001115 -0.000001027 -0.000000126 19 6 -0.000001638 -0.000000607 -0.000000124 20 6 -0.000001093 0.000000259 -0.000000183 21 6 0.000000096 0.000000440 -0.000000154 22 6 0.000000223 0.000000184 0.000000155 23 6 0.000001124 -0.000000509 0.000000110 24 6 0.000000540 -0.000000229 -0.000000005 25 6 0.000000209 -0.000000391 0.000000067 26 6 0.000000674 -0.000000629 0.000000162 27 6 0.000000451 -0.000000644 0.000000107 28 6 -0.000000303 -0.000000599 -0.000000005 29 6 -0.000000812 -0.000000419 -0.000000017 30 6 -0.000000504 -0.000000224 -0.000000038 31 6 -0.000000543 -0.000000746 -0.000000132 32 1 0.000000892 0.000000686 0.000000095 33 1 -0.000000695 0.000001714 -0.000000124 34 1 0.000000523 -0.000000897 0.000000096 35 1 -0.000001482 -0.000001551 -0.000000193 36 1 -0.000000390 0.000000778 -0.000000069 37 1 0.000001533 -0.000000729 0.000000207 38 1 0.000001227 -0.000000682 0.000000188 39 1 0.000000778 -0.000000880 0.000000118 40 1 -0.000001313 -0.000000327 -0.000000175 41 1 -0.000000846 -0.000000115 -0.000000126 42 1 -0.000000327 0.000001501 -0.000000074 43 1 0.000000566 0.000001643 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000686 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 0.000000063 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 20 95 DE= -2.86D-11 DEPred=-6.91D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00100 0.00207 0.00310 0.00851 0.00984 Eigenvalues --- 0.01352 0.01558 0.01572 0.01590 0.01824 Eigenvalues --- 0.01858 0.01937 0.02040 0.02072 0.02098 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02245 0.02259 0.02345 0.02379 Eigenvalues --- 0.02439 0.02515 0.02545 0.02608 0.02878 Eigenvalues --- 0.02947 0.03787 0.04472 0.05272 0.05423 Eigenvalues --- 0.05725 0.05856 0.06463 0.06561 0.07599 Eigenvalues --- 0.08061 0.08836 0.09252 0.10515 0.12072 Eigenvalues --- 0.12827 0.14542 0.15813 0.15882 0.15969 Eigenvalues --- 0.15999 0.16004 0.16017 0.16024 0.16128 Eigenvalues --- 0.16788 0.17290 0.18864 0.20427 0.21652 Eigenvalues --- 0.22023 0.22485 0.22700 0.22931 0.23680 Eigenvalues --- 0.23884 0.24246 0.24528 0.24613 0.24945 Eigenvalues --- 0.25001 0.25442 0.25984 0.27138 0.27951 Eigenvalues --- 0.29763 0.30249 0.31247 0.31693 0.33283 Eigenvalues --- 0.33607 0.33896 0.34359 0.34784 0.34960 Eigenvalues --- 0.35072 0.35254 0.35322 0.35388 0.35407 Eigenvalues --- 0.35428 0.35513 0.35672 0.35793 0.35992 Eigenvalues --- 0.36167 0.36603 0.37205 0.40396 0.42134 Eigenvalues --- 0.42541 0.44207 0.45799 0.46195 0.46514 Eigenvalues --- 0.47430 0.48087 0.48469 0.49801 0.50263 Eigenvalues --- 0.50380 0.51445 0.52511 0.54048 0.54259 Eigenvalues --- 0.56103 0.57266 0.58205 0.60309 0.61447 Eigenvalues --- 0.66143 0.67557 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.18263842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45674 0.54326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 0.00000 2.74477 R13 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-0.00184 D109 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.284092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669552 5.269925 7.278494 2 9 0 -1.115073 8.032222 3.889947 3 9 0 3.891440 9.710669 3.949348 4 8 0 3.114476 5.648246 4.846609 5 1 0 3.310370 5.419890 3.916269 6 7 0 5.280763 7.424249 0.936316 7 7 0 4.419021 6.009511 2.463426 8 7 0 4.982844 7.078430 3.075649 9 7 0 2.048243 7.513490 8.466231 10 7 0 -0.476382 9.384215 15.405890 11 6 0 4.621233 6.267883 1.183416 12 6 0 5.485262 7.908079 2.148363 13 6 0 4.947658 7.189107 4.523468 14 6 0 3.542156 6.942818 5.040574 15 6 0 2.431927 8.037998 4.930423 16 6 0 1.069221 7.566269 4.581813 17 6 0 0.118728 8.445191 4.213971 18 6 0 0.358931 9.865689 4.401124 19 6 0 1.646253 10.254514 4.347268 20 6 0 2.669031 9.406419 4.438413 21 6 0 3.080889 7.565691 6.292472 22 6 0 2.302070 6.892504 7.351525 23 6 0 1.021372 5.485235 8.851890 24 6 0 1.322217 6.728948 9.333541 25 6 0 0.937313 7.281650 10.646638 26 6 0 0.399049 6.469709 11.652123 27 6 0 0.031765 7.005734 12.875800 28 6 0 0.204916 8.373572 13.114541 29 6 0 0.748734 9.193472 12.120313 30 6 0 1.110728 8.647291 10.898917 31 6 0 -0.171924 8.933113 14.382037 32 1 0 4.280319 5.596846 0.408724 33 1 0 5.976191 8.836672 2.397690 34 1 0 0.844810 6.509528 4.642403 35 1 0 -0.460515 10.489167 4.752844 36 1 0 3.714618 8.343855 6.705541 37 1 0 0.453298 4.697135 9.323786 38 1 0 0.274000 5.404841 11.488671 39 1 0 -0.382987 6.370445 13.650128 40 1 0 0.883575 10.252707 12.308013 41 1 0 1.532945 9.275211 10.123515 42 1 0 5.318227 8.173741 4.796107 43 1 0 5.597737 6.424120 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183307 0.000000 3 F 5.978311 5.280709 0.000000 4 O 2.853943 4.948498 4.232262 0.000000 5 H 3.744239 5.139019 4.330072 0.977780 0.000000 6 N 7.609544 7.071088 4.029429 4.810133 4.096342 7 N 5.593875 6.062386 4.023044 2.740787 1.920290 8 N 5.649114 6.225543 2.980469 2.944915 2.500913 9 N 2.566653 5.587309 5.350439 4.209233 5.165101 10 N 9.358792 11.612612 12.265267 11.762233 12.730544 11 C 6.845313 6.583572 4.476132 4.009146 3.147371 12 C 6.916483 6.827368 3.005520 4.243584 3.747897 13 C 4.692483 6.153771 2.793472 2.416450 2.485866 14 C 3.363554 4.919403 2.995626 1.377117 1.907117 15 C 3.709027 3.696462 2.427038 2.486728 2.941881 16 C 3.592448 2.338147 3.600469 2.816380 3.173742 17 C 4.677464 1.340821 3.988084 4.147003 4.407681 18 C 5.578354 2.407404 3.564653 5.057501 5.358284 19 C 5.782625 3.573884 2.344135 4.860322 5.131144 20 C 5.116209 4.063087 1.351309 3.806431 4.071408 21 C 2.869608 4.857559 3.278437 2.401717 3.209901 22 C 1.743036 4.995833 4.694993 2.912522 3.871207 23 C 1.715247 5.972639 7.080007 4.522160 5.440968 24 C 2.544132 6.105049 6.669416 4.951027 5.917197 25 C 3.990940 7.101304 7.712372 6.406901 7.375324 26 C 4.709808 8.061351 9.057227 7.373151 8.331947 27 C 6.084835 9.116714 10.094321 8.707111 9.671471 28 C 6.770320 9.324807 9.968904 9.178869 10.147723 29 C 6.299630 8.518286 8.769763 8.430429 9.386599 30 C 4.982605 7.379577 7.560400 7.045546 8.000745 31 C 8.201848 10.572846 11.223035 10.607316 11.575897 32 H 7.356406 6.867331 5.441580 4.588753 3.643486 33 H 7.422335 7.291090 2.741843 4.934843 4.592067 34 H 3.027506 2.593439 4.473207 2.436163 2.791696 35 H 6.177101 2.685074 4.493459 6.018627 6.373147 36 H 3.736257 5.599161 3.081565 3.328980 4.061160 37 H 2.447566 6.565759 8.114242 5.294486 6.158447 38 H 4.437495 8.159243 9.405712 7.228038 8.158494 39 H 6.783935 9.927667 11.114537 9.500303 10.454302 40 H 7.123338 8.932468 8.899906 9.047128 9.983327 41 H 4.914786 6.885811 6.623629 6.595594 7.520149 42 H 5.282728 6.498346 2.261608 3.352193 3.519843 43 H 4.706719 6.984692 3.837676 2.603978 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626930 6.153010 0.000000 10 N 15.695692 14.242927 13.680447 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426469 12 C 1.320973 2.200158 1.341865 7.203072 14.611030 13 C 3.610250 2.432011 1.452469 4.904815 12.355801 14 C 4.483242 2.877785 2.440267 3.780551 11.381952 15 C 4.944233 3.761566 3.296685 3.595033 10.954724 16 C 5.571974 4.258194 4.221724 4.006242 11.083973 17 C 6.199350 5.243039 5.179134 4.761597 11.246999 18 C 6.495379 5.925295 5.559340 4.991163 11.046920 19 C 5.731898 5.408988 4.778845 4.963936 11.294074 20 C 4.797377 4.301398 3.553926 4.493537 11.409630 21 C 5.792051 4.344409 3.768661 2.407137 9.950658 22 C 7.092973 5.399506 5.050171 1.301007 8.877005 23 C 9.195569 7.254747 7.183070 2.305866 7.771758 24 C 9.309507 7.570090 7.258343 1.376535 6.867228 25 C 10.638432 8.983628 8.586471 2.458066 5.391641 26 C 11.814008 10.040125 9.743594 3.736205 4.832338 27 C 13.049077 11.342752 10.980047 4.875275 3.509521 28 C 13.227796 11.695884 11.193093 5.073892 2.595351 29 C 12.196361 10.810369 10.208185 4.226509 3.511739 30 C 10.869151 9.437171 8.868942 2.842957 4.834746 31 C 14.587524 13.102577 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577826 16.182872 33 H 2.148063 3.228303 2.130206 7.348929 14.530958 34 H 5.852304 4.215797 4.461131 4.132536 11.218825 35 H 7.544659 7.008468 6.638995 5.379383 10.710208 36 H 6.048342 4.892942 4.047939 2.562487 9.713027 37 H 10.054412 8.032050 8.076296 3.348298 7.734663 38 H 11.853179 9.949968 9.785349 4.090169 5.634101 39 H 13.958136 12.179156 11.879099 5.838683 3.489160 40 H 12.516026 11.288046 10.588512 4.859944 3.492936 41 H 10.093405 8.813127 8.148624 2.473012 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149495 43 H 4.155091 2.788913 2.084426 5.109006 12.443520 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061726 3.615560 1.517726 0.000000 15 C 4.686836 4.132746 2.686099 1.563382 0.000000 16 C 5.084456 5.053704 3.897169 2.591247 1.483585 17 C 5.847861 5.775371 4.999209 3.828871 2.455605 18 C 6.439338 5.931816 5.313706 4.368637 2.813880 19 C 5.895226 5.007887 4.508552 3.878460 2.422869 20 C 4.925089 3.926896 3.180542 2.682215 1.473386 21 C 5.491759 4.803319 2.599234 1.472408 1.580950 22 C 6.619232 6.183607 3.883943 2.623135 2.681558 23 C 8.507470 8.410337 6.087211 4.796356 4.887144 24 C 8.804580 8.387376 6.040892 4.837710 4.725730 25 C 10.205467 9.659033 7.320153 6.190958 5.956597 26 C 11.289880 10.874738 8.486760 7.335907 7.195372 27 C 12.582507 12.067840 9.693352 8.585894 8.363933 28 C 12.895329 12.180139 9.884487 8.852862 8.488343 29 C 11.965410 11.114257 8.908451 7.936709 7.474141 30 C 10.600764 9.810973 7.582525 6.567896 6.143267 31 C 14.292704 13.517293 11.244690 10.247858 9.844505 32 H 1.080122 3.133693 4.462259 4.879607 5.460910 33 H 3.147863 1.079565 2.879458 4.061532 4.428817 34 H 5.126827 5.450685 4.160448 2.760789 2.222187 35 H 7.508943 6.985528 6.339664 5.355442 3.795521 36 H 5.968708 4.908457 2.759578 2.182833 2.211309 37 H 9.279254 9.333676 7.032229 5.738470 5.863273 38 H 11.217912 10.984753 8.575589 7.390816 7.389234 39 H 13.433973 13.003509 10.601033 9.479386 9.313309 40 H 12.393771 11.396986 9.300621 8.416596 7.856918 41 H 9.925065 9.005161 6.882778 5.942497 5.413601 42 H 4.143624 2.666275 1.086811 2.174710 2.892610 43 H 3.900791 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723988 4.034383 3.615490 2.644890 22 C 3.105669 4.125780 4.617410 4.556179 3.865314 23 C 4.750427 5.575518 6.279851 6.590002 6.129376 24 C 4.831567 5.532077 5.924171 6.115353 5.739777 25 C 6.072933 6.588104 6.783673 7.001612 6.786424 26 C 7.186158 7.701118 8.006951 8.321128 8.112626 27 C 8.377395 8.781053 8.950224 9.268064 9.160129 28 C 8.614303 8.901276 8.841593 9.081876 9.078206 29 C 7.718775 7.966623 7.758202 7.896301 7.921141 30 C 6.409067 6.761170 6.653646 6.767131 6.688999 31 C 9.972618 10.183915 10.038432 10.283407 10.352328 32 H 5.621783 6.317579 7.038435 6.644118 5.774729 33 H 5.519299 6.145079 6.051961 4.955753 3.927654 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480371 4.375913 4.345912 3.672901 2.713331 37 H 5.576522 6.345870 7.138309 7.554689 7.138186 38 H 7.280717 7.886006 8.374944 8.740826 8.453102 39 H 9.261385 9.674572 9.915203 10.283336 10.167972 40 H 8.182028 8.328603 7.933720 7.997196 8.113856 41 H 5.817731 6.132835 5.871348 5.859770 5.798991 42 H 4.297556 5.239022 5.254837 4.244345 2.943753 43 H 4.685355 5.886936 6.292712 5.536934 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092561 4.721799 3.032784 2.509037 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213375 4.271897 2.796291 29 C 6.484778 5.518029 4.950550 3.764155 2.421228 30 C 5.125499 4.133106 3.767878 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319294 7.334486 9.050981 9.470184 10.900877 33 H 5.016720 6.466794 8.799946 8.614406 9.790480 34 H 2.972921 3.099939 4.335912 4.720471 6.054384 35 H 4.843419 5.226949 6.636076 6.188713 6.854115 36 H 1.085254 2.125795 4.475724 3.903575 4.936998 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288751 4.841713 2.741831 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945141 6.153849 5.890039 4.632145 3.404443 41 H 4.471631 3.735342 4.030218 2.674308 2.145395 42 H 2.759441 4.155590 6.491564 6.216417 7.363216 43 H 3.069496 4.100690 6.082482 6.126101 7.404694 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926448 13.246251 13.629266 12.750260 11.375222 33 H 11.061263 12.185209 12.180844 11.044591 9.796911 34 H 7.023992 8.288311 8.698347 7.945560 6.617002 35 H 8.030874 8.852065 8.650810 7.577645 6.605719 36 H 6.242924 7.309314 7.307132 6.232020 4.945374 37 H 2.926793 4.257244 5.286559 5.303291 4.303136 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725861 9.766382 8.692762 7.427759 43 H 8.476803 9.696873 9.971565 9.082867 7.770769 31 32 33 34 35 31 C 0.000000 32 H 15.040167 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088012 5.528087 6.065096 0.000000 35 H 9.758378 8.079709 7.050437 4.189701 0.000000 36 H 8.624443 6.893184 4.890312 3.982096 5.084006 37 H 6.627241 9.743402 9.777980 5.035216 7.434796 38 H 4.584662 11.783576 11.266693 6.958272 8.471201 39 H 2.673483 14.059859 13.158220 9.092081 9.804669 40 H 2.675253 13.221497 11.231847 8.530795 7.677438 41 H 4.599849 10.745027 8.923179 6.177793 5.855909 42 H 11.072870 5.192954 2.573867 4.775425 6.225506 43 H 11.332241 4.806735 3.537304 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584375 2.284671 0.000000 39 H 8.301325 4.713446 2.456811 0.000000 40 H 6.560961 6.321007 4.954261 4.298536 0.000000 41 H 4.160489 4.771161 4.292826 4.954337 2.479760 42 H 2.499288 7.500279 8.826180 10.684072 8.967551 43 H 3.207759 6.965526 8.488040 10.552080 9.535312 41 42 43 41 H 0.000000 42 H 6.627434 0.000000 43 H 7.165648 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893850760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553015502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2660 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2298 1844. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001157 -0.000000307 0.000000068 2 9 -0.000000064 -0.000001853 0.000000082 3 9 -0.000000995 0.000000757 -0.000000260 4 8 0.000001035 0.000000366 0.000000155 5 1 0.000001075 0.000000423 0.000000144 6 7 -0.000000094 0.000001234 -0.000000075 7 7 0.000000883 0.000000853 0.000000084 8 7 0.000000028 0.000001223 0.000000025 9 7 0.000000127 -0.000000053 0.000000054 10 7 -0.000000720 -0.000000865 -0.000000104 11 6 0.000000785 0.000000805 0.000000048 12 6 -0.000000347 0.000001427 -0.000000096 13 6 0.000000212 0.000001319 -0.000000085 14 6 0.000000196 0.000000200 0.000000010 15 6 0.000000087 0.000000016 0.000000168 16 6 -0.000000291 -0.000000745 -0.000000038 17 6 -0.000000732 -0.000001054 -0.000000085 18 6 -0.000001091 -0.000001016 -0.000000081 19 6 -0.000001708 -0.000000661 -0.000000105 20 6 -0.000001112 0.000000422 -0.000000204 21 6 0.000000051 0.000000441 -0.000000144 22 6 0.000000200 0.000000201 0.000000204 23 6 0.000001099 -0.000000442 0.000000121 24 6 0.000000567 -0.000000209 -0.000000044 25 6 0.000000207 -0.000000391 0.000000035 26 6 0.000000586 -0.000000600 0.000000109 27 6 0.000000380 -0.000000754 0.000000041 28 6 -0.000000261 -0.000000645 -0.000000086 29 6 -0.000000664 -0.000000392 -0.000000098 30 6 -0.000000430 -0.000000259 -0.000000035 31 6 -0.000000652 -0.000000614 0.000000116 32 1 0.000000953 0.000000638 0.000000091 33 1 -0.000000760 0.000001732 -0.000000135 34 1 0.000000541 -0.000000948 0.000000088 35 1 -0.000001469 -0.000001563 -0.000000157 36 1 -0.000000363 0.000000838 -0.000000057 37 1 0.000001525 -0.000000728 0.000000200 38 1 0.000001158 -0.000000674 0.000000165 39 1 0.000000714 -0.000000880 0.000000122 40 1 -0.000001247 -0.000000306 -0.000000133 41 1 -0.000000804 -0.000000131 -0.000000092 42 1 -0.000000328 0.000001549 -0.000000060 43 1 0.000000567 0.000001647 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000688 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 0.000000112 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 20 96 DE= 4.18D-11 DEPred=-6.28D-12 R=-6.66D+00 Trust test=-6.66D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00234 0.00452 0.00771 0.01006 Eigenvalues --- 0.01308 0.01516 0.01570 0.01609 0.01825 Eigenvalues --- 0.01857 0.01937 0.01994 0.02064 0.02095 Eigenvalues --- 0.02113 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02244 0.02263 0.02348 0.02386 Eigenvalues --- 0.02428 0.02516 0.02541 0.02602 0.02861 Eigenvalues --- 0.02948 0.03798 0.04563 0.05246 0.05459 Eigenvalues --- 0.05732 0.05881 0.06471 0.06557 0.07628 Eigenvalues --- 0.08033 0.08771 0.09231 0.10200 0.12111 Eigenvalues --- 0.12830 0.14629 0.15803 0.15892 0.15971 Eigenvalues --- 0.15998 0.16004 0.16017 0.16025 0.16129 Eigenvalues --- 0.16786 0.17280 0.18815 0.20427 0.21654 Eigenvalues --- 0.22027 0.22484 0.22703 0.22941 0.23709 Eigenvalues --- 0.23898 0.24287 0.24533 0.24601 0.24952 Eigenvalues --- 0.25004 0.25503 0.25986 0.27072 0.27951 Eigenvalues --- 0.29828 0.30306 0.31360 0.31659 0.33298 Eigenvalues --- 0.33539 0.33903 0.34368 0.34864 0.34950 Eigenvalues --- 0.35107 0.35257 0.35328 0.35398 0.35410 Eigenvalues --- 0.35429 0.35521 0.35675 0.35794 0.35991 Eigenvalues --- 0.36174 0.36618 0.37227 0.40457 0.42139 Eigenvalues --- 0.42546 0.44408 0.45802 0.46229 0.46501 Eigenvalues --- 0.47431 0.48100 0.48601 0.49789 0.50210 Eigenvalues --- 0.50361 0.51409 0.52529 0.53987 0.54255 Eigenvalues --- 0.55983 0.57269 0.58333 0.60312 0.61511 Eigenvalues --- 0.66098 0.67480 1.28474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.92642907D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38939 0.61061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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-0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.513534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669520 5.269940 7.278481 2 9 0 -1.115076 8.032223 3.889919 3 9 0 3.891434 9.710674 3.949342 4 8 0 3.114471 5.648250 4.846610 5 1 0 3.310377 5.419889 3.916274 6 7 0 5.280779 7.424235 0.936326 7 7 0 4.419045 6.009497 2.463440 8 7 0 4.982851 7.078427 3.075659 9 7 0 2.048233 7.513495 8.466229 10 7 0 -0.476342 9.384197 15.405912 11 6 0 4.621262 6.267863 1.183429 12 6 0 5.485264 7.908076 2.148370 13 6 0 4.947654 7.189113 4.523477 14 6 0 3.542149 6.942824 5.040574 15 6 0 2.431919 8.038002 4.930413 16 6 0 1.069216 7.566272 4.581795 17 6 0 0.118723 8.445192 4.213950 18 6 0 0.358924 9.865691 4.401107 19 6 0 1.646245 10.254516 4.347257 20 6 0 2.669024 9.406423 4.438404 21 6 0 3.080874 7.565699 6.292468 22 6 0 2.302051 6.892513 7.351519 23 6 0 1.021345 5.485246 8.851880 24 6 0 1.322203 6.728954 9.333537 25 6 0 0.937309 7.281651 10.646639 26 6 0 0.399055 6.469706 11.652126 27 6 0 0.031782 7.005726 12.875809 28 6 0 0.204934 8.373564 13.114552 29 6 0 0.748742 9.193468 12.120322 30 6 0 1.110724 8.647292 10.898922 31 6 0 -0.171894 8.933100 14.382054 32 1 0 4.280361 5.596816 0.408740 33 1 0 5.976180 8.836677 2.397694 34 1 0 0.844806 6.509530 4.642381 35 1 0 -0.460524 10.489168 4.752826 36 1 0 3.714599 8.343865 6.705539 37 1 0 0.453266 4.697150 9.323773 38 1 0 0.274007 5.404839 11.488671 39 1 0 -0.382961 6.370433 13.650138 40 1 0 0.883582 10.252703 12.308025 41 1 0 1.532933 9.275215 10.123518 42 1 0 5.318218 8.173750 4.796112 43 1 0 5.597732 6.424132 4.956789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183293 0.000000 3 F 5.978310 5.280707 0.000000 4 O 2.853944 4.948500 4.232263 0.000000 5 H 3.744240 5.139029 4.330076 0.977780 0.000000 6 N 7.609541 7.071090 4.029435 4.810129 4.096337 7 N 5.593877 6.062406 4.023058 2.740788 1.920289 8 N 5.649115 6.225549 2.980476 2.944914 2.500910 9 N 2.566653 5.587326 5.350445 4.209232 5.165102 10 N 9.358791 11.612662 12.265279 11.762232 12.730544 11 C 6.845312 6.583588 4.476144 4.009144 3.147367 12 C 6.916481 6.827364 3.005520 4.243580 3.747892 13 C 4.692487 6.153773 2.793475 2.416450 2.485865 14 C 3.363556 4.919405 2.995628 1.377117 1.907118 15 C 3.709022 3.696463 2.427039 2.486727 2.941884 16 C 3.592439 2.338147 3.600468 2.816381 3.173749 17 C 4.677451 1.340821 3.988083 4.147005 4.407689 18 C 5.578339 2.407404 3.564653 5.057501 5.358292 19 C 5.782614 3.573883 2.344136 4.860322 5.131150 20 C 5.116204 4.063087 1.351309 3.806431 4.071413 21 C 2.869609 4.857559 3.278440 2.401717 3.209902 22 C 1.743036 4.995835 4.694995 2.912522 3.871208 23 C 1.715247 5.972641 7.080010 4.522160 5.440969 24 C 2.544132 6.105064 6.669420 4.951026 5.917197 25 C 3.990940 7.101331 7.712379 6.406899 7.375325 26 C 4.709808 8.061383 9.057233 7.373148 8.331945 27 C 6.084835 9.116753 10.094328 8.707108 9.671469 28 C 6.770319 9.324848 9.968913 9.178867 10.147724 29 C 6.299630 8.518324 8.769774 8.430429 9.386601 30 C 4.982605 7.379608 7.560409 7.045546 8.000748 31 C 8.201848 10.572893 11.223046 10.607315 11.575898 32 H 7.356405 6.867354 5.441595 4.588752 3.643484 33 H 7.422332 7.291076 2.741833 4.934839 4.592061 34 H 3.027501 2.593440 4.473206 2.436163 2.791700 35 H 6.177083 2.685075 4.493459 6.018626 6.373155 36 H 3.736259 5.599160 3.081568 3.328980 4.061161 37 H 2.447567 6.565758 8.114243 5.294487 6.158448 38 H 4.437494 8.159273 9.405716 7.228032 8.158490 39 H 6.783935 9.927709 11.114545 9.500299 10.454300 40 H 7.123337 8.932506 8.899919 9.047129 9.983331 41 H 4.914786 6.885836 6.623640 6.595596 7.520154 42 H 5.282733 6.498344 2.261607 3.352193 3.519842 43 H 4.706726 6.984695 3.837677 2.603981 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626933 6.153008 0.000000 10 N 15.695694 14.242929 13.680443 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426475 12 C 1.320973 2.200158 1.341865 7.203070 14.611027 13 C 3.610250 2.432010 1.452469 4.904810 12.355789 14 C 4.483241 2.877789 2.440267 3.780550 11.381951 15 C 4.944233 3.761577 3.296688 3.595040 10.954739 16 C 5.571973 4.258208 4.221727 4.006256 11.084003 17 C 6.199354 5.243059 5.179140 4.761611 11.247037 18 C 6.495389 5.925317 5.559348 4.991172 11.046956 19 C 5.731908 5.409009 4.778853 4.963942 11.294100 20 C 4.797383 4.301415 3.553932 4.493544 11.409648 21 C 5.792051 4.344413 3.768662 2.407137 9.950658 22 C 7.092972 5.399509 5.050171 1.301007 8.877005 23 C 9.195567 7.254749 7.183070 2.305866 7.771758 24 C 9.309506 7.570092 7.258341 1.376535 6.867228 25 C 10.638432 8.983630 8.586469 2.458066 5.391641 26 C 11.814005 10.040123 9.743588 3.736204 4.832338 27 C 13.049075 11.342750 10.980041 4.875274 3.509521 28 C 13.227798 11.695886 11.193090 5.073892 2.595351 29 C 12.196365 10.810374 10.208184 4.226510 3.511739 30 C 10.869155 9.437177 8.868943 2.842958 4.834747 31 C 14.587527 13.102578 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182882 33 H 2.148062 3.228303 2.130207 7.348925 14.530952 34 H 5.852297 4.215804 4.461129 4.132553 11.218857 35 H 7.544670 7.008490 6.639004 5.379391 10.710250 36 H 6.048343 4.892946 4.047941 2.562483 9.713021 37 H 10.054410 8.032051 8.076296 3.348298 7.734662 38 H 11.853173 9.949963 9.785340 4.090167 5.634101 39 H 13.958133 12.179153 11.879091 5.838682 3.489160 40 H 12.516034 11.288054 10.588513 4.859945 3.492936 41 H 10.093412 8.813136 8.148627 2.473014 5.652677 42 H 3.932064 3.306639 2.066921 4.959687 12.149484 43 H 4.155092 2.788909 2.084426 5.108995 12.443494 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061727 3.615557 1.517726 0.000000 15 C 4.686844 4.132742 2.686099 1.563381 0.000000 16 C 5.084465 5.053698 3.897169 2.591248 1.483585 17 C 5.847878 5.775368 4.999211 3.828872 2.455606 18 C 6.439359 5.931816 5.313707 4.368638 2.813880 19 C 5.895247 5.007889 4.508553 3.878459 2.422868 20 C 4.925104 3.926895 3.180543 2.682215 1.473387 21 C 5.491762 4.803318 2.599233 1.472408 1.580950 22 C 6.619234 6.183605 3.883942 2.623135 2.681560 23 C 8.507469 8.410334 6.087211 4.796357 4.887145 24 C 8.804582 8.387373 6.040888 4.837709 4.725736 25 C 10.205470 9.659030 7.320146 6.190957 5.956606 26 C 11.289880 10.874732 8.486751 7.335904 7.195381 27 C 12.582508 12.067835 9.693342 8.585891 8.363944 28 C 12.895334 12.180136 9.884478 8.852861 8.488357 29 C 11.965417 11.114257 8.908444 7.936709 7.474154 30 C 10.600771 9.810973 7.582520 6.567897 6.143279 31 C 14.292709 13.517291 11.244679 10.247857 9.844520 32 H 1.080122 3.133693 4.462259 4.879609 5.460921 33 H 3.147863 1.079565 2.879459 4.061527 4.428807 34 H 5.126828 5.450676 4.160448 2.760790 2.222188 35 H 7.508965 6.985529 6.339664 5.355441 3.795521 36 H 5.968711 4.908457 2.759578 2.182833 2.211309 37 H 9.279253 9.333674 7.032230 5.738470 5.863273 38 H 11.217907 10.984745 8.575578 7.390812 7.389241 39 H 13.433972 13.003502 10.601020 9.479383 9.313320 40 H 12.393782 11.396988 9.300615 8.416597 7.856933 41 H 9.925076 9.005163 6.882775 5.942500 5.413613 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900789 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723987 4.034380 3.615486 2.644889 22 C 3.105673 4.125781 4.617408 4.556176 3.865314 23 C 4.750430 5.575518 6.279847 6.589997 6.129376 24 C 4.831579 5.532089 5.924178 6.115356 5.739782 25 C 6.072951 6.588125 6.783690 7.001623 6.786433 26 C 7.186178 7.701142 8.006971 8.321141 8.112635 27 C 8.377419 8.781083 8.950250 9.268081 9.160141 28 C 8.614329 8.901308 8.841622 9.081896 9.078221 29 C 7.718800 7.966653 7.758229 7.896321 7.921156 30 C 6.409089 6.761195 6.653667 6.767146 6.689011 31 C 9.972646 10.183951 10.038466 10.283430 10.352345 32 H 5.621797 6.317603 7.038463 6.644145 5.774747 33 H 5.519287 6.145067 6.051951 4.955744 3.927644 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088082 2.158245 3.326450 36 H 3.480372 4.375911 4.345908 3.672896 2.713330 37 H 5.576524 6.345868 7.138302 7.554683 7.138184 38 H 7.280734 7.886028 8.374961 8.740836 8.453109 39 H 9.261409 9.674603 9.915230 10.283354 10.167984 40 H 8.182053 8.328634 7.933750 7.997217 8.113872 41 H 5.817750 6.132856 5.871366 5.859783 5.799003 42 H 4.297555 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886938 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092560 4.721798 3.032784 2.509037 1.399992 27 C 7.276737 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213375 4.271897 2.796291 29 C 6.484779 5.518030 4.950549 3.764155 2.421228 30 C 5.125500 4.133107 3.767877 2.484989 1.399533 31 C 8.825627 7.727408 6.625280 5.707724 4.232133 32 H 6.319298 7.334489 9.050981 9.470187 10.900883 33 H 5.016717 6.466790 8.799943 8.614402 9.790475 34 H 2.972924 3.099947 4.335921 4.720488 6.054407 35 H 4.843414 5.226944 6.636069 6.188718 6.854132 36 H 1.085254 2.125795 4.475723 3.903572 4.936993 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288748 4.841711 2.741832 2.737992 2.161346 39 H 8.219618 6.866910 5.077293 4.655015 3.405061 40 H 6.945142 6.153851 5.890038 4.632145 3.404443 41 H 4.471634 3.735343 4.030217 2.674308 2.145395 42 H 2.759441 4.155590 6.491566 6.216414 7.363210 43 H 3.069494 4.100686 6.082480 6.126091 7.404679 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926450 13.246255 13.629274 12.750271 11.375233 33 H 11.061256 12.185201 12.180838 11.044588 9.796908 34 H 7.024017 8.288339 8.698377 7.945588 6.617027 35 H 8.030896 8.852095 8.650843 7.577675 6.605741 36 H 6.242918 7.309308 7.307126 6.232016 4.945371 37 H 2.926794 4.257245 5.286558 5.303289 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608534 9.725851 9.766373 8.692755 7.427754 43 H 8.476784 9.696851 9.971543 9.082849 7.770755 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088043 5.528092 6.065083 0.000000 35 H 9.758417 8.079739 7.050428 4.189702 0.000000 36 H 8.624437 6.893188 4.890311 3.982099 5.084000 37 H 6.627240 9.743402 9.777977 5.035222 7.434786 38 H 4.584662 11.783574 11.266683 6.958293 8.471219 39 H 2.673483 14.059861 13.158211 9.092109 9.804700 40 H 2.675253 13.221512 11.231845 8.530823 7.677471 41 H 4.599849 10.745041 8.923178 6.177815 5.855927 42 H 11.072860 5.192954 2.573868 4.775424 6.225503 43 H 11.332217 4.806732 3.537310 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584368 2.284675 0.000000 39 H 8.301318 4.713447 2.456811 0.000000 40 H 6.560958 6.321004 4.954262 4.298536 0.000000 41 H 4.160488 4.771159 4.292826 4.954337 2.479760 42 H 2.499288 7.500282 8.826170 10.684061 8.967545 43 H 3.207755 6.965526 8.488021 10.552056 9.535294 41 42 43 41 H 0.000000 42 H 6.627432 0.000000 43 H 7.165637 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886001125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545166065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000032 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2111 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2898 915. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001279 -0.000000211 0.000000144 2 9 -0.000000452 -0.000001898 -0.000000013 3 9 -0.000001406 0.000000714 -0.000000106 4 8 0.000001080 0.000000329 0.000000138 5 1 0.000001066 0.000000391 0.000000110 6 7 -0.000000056 0.000001359 0.000000077 7 7 0.000000657 0.000000892 0.000000051 8 7 0.000000133 0.000001289 -0.000000098 9 7 0.000000029 0.000000027 -0.000000008 10 7 -0.000000843 -0.000000768 0.000000002 11 6 0.000000674 0.000000856 0.000000081 12 6 -0.000000133 0.000001300 -0.000000157 13 6 0.000000274 0.000001303 0.000000053 14 6 0.000000074 0.000000501 0.000000020 15 6 -0.000000295 0.000000398 -0.000000151 16 6 0.000000125 -0.000000704 0.000000141 17 6 -0.000000321 -0.000001625 0.000000107 18 6 -0.000001348 -0.000000982 -0.000000180 19 6 -0.000000895 -0.000000426 -0.000000191 20 6 -0.000001037 -0.000000084 -0.000000173 21 6 0.000000014 0.000000475 -0.000000112 22 6 0.000000349 0.000000059 -0.000000017 23 6 0.000001214 -0.000000366 0.000000176 24 6 0.000000358 -0.000000364 0.000000215 25 6 0.000000260 -0.000000357 -0.000000018 26 6 0.000000697 -0.000000563 0.000000032 27 6 0.000000375 -0.000000768 0.000000070 28 6 -0.000000339 -0.000000595 0.000000047 29 6 -0.000000700 -0.000000358 -0.000000122 30 6 -0.000000467 -0.000000395 -0.000000057 31 6 -0.000000507 -0.000000760 -0.000000137 32 1 0.000000892 0.000000673 0.000000093 33 1 -0.000000768 0.000001597 -0.000000145 34 1 0.000000520 -0.000000699 0.000000084 35 1 -0.000001670 -0.000001414 -0.000000078 36 1 -0.000000404 0.000000733 -0.000000074 37 1 0.000001546 -0.000000704 0.000000193 38 1 0.000001173 -0.000000655 0.000000188 39 1 0.000000717 -0.000000866 0.000000113 40 1 -0.000001279 -0.000000302 -0.000000139 41 1 -0.000000813 -0.000000117 -0.000000076 42 1 -0.000000359 0.000001443 -0.000000086 43 1 0.000000587 0.000001640 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000071 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 20 97 DE= -3.05D-11 DEPred=-2.51D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00215 0.00322 0.00847 0.00988 Eigenvalues --- 0.01362 0.01564 0.01587 0.01600 0.01824 Eigenvalues --- 0.01858 0.01940 0.02042 0.02073 0.02099 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02245 0.02269 0.02345 0.02376 Eigenvalues --- 0.02454 0.02515 0.02546 0.02609 0.02891 Eigenvalues --- 0.03013 0.03781 0.04595 0.05301 0.05408 Eigenvalues --- 0.05718 0.05867 0.06459 0.06564 0.07670 Eigenvalues --- 0.08056 0.08806 0.09255 0.10588 0.12197 Eigenvalues --- 0.12808 0.14446 0.15811 0.15889 0.15971 Eigenvalues --- 0.15999 0.16004 0.16018 0.16025 0.16126 Eigenvalues --- 0.16780 0.17294 0.18874 0.20370 0.21511 Eigenvalues --- 0.22024 0.22478 0.22689 0.22936 0.23656 Eigenvalues --- 0.23882 0.24263 0.24538 0.24604 0.24945 Eigenvalues --- 0.24986 0.25347 0.25978 0.27065 0.27971 Eigenvalues --- 0.29773 0.30358 0.31250 0.31677 0.33286 Eigenvalues --- 0.33577 0.33954 0.34361 0.34819 0.34973 Eigenvalues --- 0.35108 0.35255 0.35322 0.35380 0.35405 Eigenvalues --- 0.35428 0.35504 0.35674 0.35796 0.35997 Eigenvalues --- 0.36195 0.36591 0.37211 0.40353 0.42143 Eigenvalues --- 0.42544 0.44149 0.45800 0.46195 0.46505 Eigenvalues --- 0.47439 0.48111 0.48586 0.49805 0.50288 Eigenvalues --- 0.50391 0.51348 0.52552 0.54057 0.54263 Eigenvalues --- 0.56129 0.57291 0.58282 0.60306 0.62098 Eigenvalues --- 0.66689 0.67643 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.29776753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88053 0.11947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 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0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.503943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669578 5.269920 7.278496 2 9 0 -1.115090 8.032203 3.889994 3 9 0 3.891413 9.710673 3.949317 4 8 0 3.114489 5.648247 4.846609 5 1 0 3.310385 5.419889 3.916270 6 7 0 5.280764 7.424244 0.936308 7 7 0 4.419035 6.009508 2.463426 8 7 0 4.982845 7.078437 3.075642 9 7 0 2.048248 7.513491 8.466228 10 7 0 -0.476393 9.384223 15.405879 11 6 0 4.621247 6.267874 1.183415 12 6 0 5.485257 7.908084 2.148352 13 6 0 4.947659 7.189122 4.523461 14 6 0 3.542160 6.942823 5.040570 15 6 0 2.431925 8.037997 4.930423 16 6 0 1.069217 7.566261 4.581828 17 6 0 0.118714 8.445177 4.214002 18 6 0 0.358912 9.865678 4.401155 19 6 0 1.646232 10.254506 4.347280 20 6 0 2.669016 9.406418 4.438407 21 6 0 3.080896 7.565696 6.292469 22 6 0 2.302082 6.892505 7.351524 23 6 0 1.021392 5.485229 8.851891 24 6 0 1.322225 6.728946 9.333539 25 6 0 0.937315 7.281650 10.646633 26 6 0 0.398995 6.469721 11.652098 27 6 0 0.031709 7.005748 12.875774 28 6 0 0.204911 8.373576 13.114533 29 6 0 0.748784 9.193465 12.120325 30 6 0 1.110779 8.647281 10.898931 31 6 0 -0.171932 8.933120 14.382027 32 1 0 4.280340 5.596827 0.408726 33 1 0 5.976176 8.836683 2.397674 34 1 0 0.844814 6.509518 4.642417 35 1 0 -0.460531 10.489151 4.752891 36 1 0 3.714623 8.343862 6.705536 37 1 0 0.453327 4.697124 9.323787 38 1 0 0.273901 5.404861 11.488632 39 1 0 -0.383088 6.370468 13.650085 40 1 0 0.883664 10.252692 12.308039 41 1 0 1.533037 9.275193 10.123544 42 1 0 5.318218 8.173761 4.796093 43 1 0 5.597746 6.424144 4.956767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183293 0.000000 3 F 5.978316 5.280706 0.000000 4 O 2.853940 4.948504 4.232263 0.000000 5 H 3.744236 5.139037 4.330070 0.977780 0.000000 6 N 7.609542 7.071126 4.029427 4.810132 4.096341 7 N 5.593872 6.062419 4.023044 2.740787 1.920289 8 N 5.649110 6.225564 2.980469 2.944914 2.500911 9 N 2.566653 5.587279 5.350453 4.209233 5.165102 10 N 9.358794 11.612558 12.265280 11.762233 12.730544 11 C 6.845311 6.583615 4.476130 4.009146 3.147370 12 C 6.916480 6.827394 3.005519 4.243583 3.747895 13 C 4.692480 6.153778 2.793477 2.416450 2.485866 14 C 3.363551 4.919406 2.995631 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486729 2.941885 16 C 3.592441 2.338148 3.600467 2.816385 3.173754 17 C 4.677453 1.340821 3.988082 4.147008 4.407695 18 C 5.578344 2.407405 3.564652 5.057505 5.358297 19 C 5.782618 3.573883 2.344135 4.860322 5.131150 20 C 5.116209 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857552 3.278449 2.401718 3.209902 22 C 1.743036 4.995815 4.695003 2.912522 3.871207 23 C 1.715247 5.972608 7.080015 4.522157 5.440965 24 C 2.544133 6.105012 6.669428 4.951026 5.917196 25 C 3.990941 7.101258 7.712385 6.406900 7.375324 26 C 4.709809 8.061270 9.057239 7.373155 8.331949 27 C 6.084836 9.116633 10.094333 8.707114 9.671472 28 C 6.770322 9.324755 9.968917 9.178869 10.147723 29 C 6.299633 8.518269 8.769777 8.430425 9.386596 30 C 4.982607 7.379567 7.560414 7.045542 8.000742 31 C 8.201850 10.572794 11.223048 10.607316 11.575897 32 H 7.356404 6.867383 5.441578 4.588753 3.643485 33 H 7.422332 7.291109 2.741841 4.934842 4.592065 34 H 3.027500 2.593440 4.473203 2.436167 2.791706 35 H 6.177088 2.685076 4.493459 6.018629 6.373159 36 H 3.736256 5.599155 3.081586 3.328980 4.061161 37 H 2.447565 6.565728 8.114248 5.294482 6.158442 38 H 4.437496 8.159137 9.405726 7.228046 8.158500 39 H 6.783936 9.927566 11.114550 9.500307 10.454305 40 H 7.123340 8.932472 8.899919 9.047122 9.983323 41 H 4.914789 6.885837 6.623644 6.595587 7.520145 42 H 5.282725 6.498347 2.261615 3.352193 3.519843 43 H 4.706715 6.984699 3.837681 2.603981 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626932 6.153011 0.000000 10 N 15.695696 14.242928 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203075 14.611033 13 C 3.610250 2.432011 1.452469 4.904815 12.355802 14 C 4.483245 2.877787 2.440268 3.780551 11.381952 15 C 4.944243 3.761575 3.296689 3.595028 10.954716 16 C 5.571994 4.258214 4.221735 4.006226 11.083951 17 C 6.199383 5.243068 5.179152 4.761572 11.246958 18 C 6.495413 5.925322 5.559357 4.991138 11.046877 19 C 5.731923 5.409007 4.778856 4.963921 11.294049 20 C 4.797389 4.301409 3.553932 4.493536 11.409624 21 C 5.792054 4.344411 3.768661 2.407138 9.950657 22 C 7.092975 5.399507 5.050171 1.301007 8.877004 23 C 9.195568 7.254745 7.183068 2.305865 7.771761 24 C 9.309509 7.570091 7.258344 1.376535 6.867229 25 C 10.638435 8.983629 8.586472 2.458066 5.391642 26 C 11.814015 10.040130 9.743604 3.736209 4.832338 27 C 13.049083 11.342756 10.980055 4.875277 3.509521 28 C 13.227800 11.695886 11.193095 5.073892 2.595351 29 C 12.196361 10.810367 10.208178 4.226505 3.511739 30 C 10.869152 9.437169 8.868935 2.842951 4.834747 31 C 14.587528 13.102578 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182875 33 H 2.148062 3.228302 2.130206 7.348932 14.530962 34 H 5.852318 4.215812 4.461138 4.132523 11.218807 35 H 7.544695 7.008496 6.639011 5.379349 10.710148 36 H 6.048346 4.892944 4.047940 2.562490 9.713029 37 H 10.054409 8.032044 8.076292 3.348298 7.734670 38 H 11.853191 9.949979 9.785367 4.090178 5.634100 39 H 13.958144 12.179163 11.879112 5.838687 3.489160 40 H 12.516025 11.288041 10.588500 4.859937 3.492937 41 H 10.093403 8.813121 8.148609 2.473001 5.652677 42 H 3.932063 3.306639 2.066921 4.959693 12.149497 43 H 4.155089 2.788913 2.084426 5.109005 12.443519 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615561 1.517726 0.000000 15 C 4.686848 4.132752 2.686098 1.563381 0.000000 16 C 5.084480 5.053717 3.897172 2.591248 1.483586 17 C 5.847899 5.775393 4.999215 3.828873 2.455606 18 C 6.439375 5.931839 5.313709 4.368638 2.813881 19 C 5.895253 5.007904 4.508552 3.878459 2.422867 20 C 4.925104 3.926904 3.180543 2.682216 1.473387 21 C 5.491763 4.803321 2.599231 1.472408 1.580949 22 C 6.619235 6.183608 3.883942 2.623134 2.681556 23 C 8.507468 8.410336 6.087210 4.796354 4.887139 24 C 8.804582 8.387378 6.040893 4.837710 4.725725 25 C 10.205469 9.659036 7.320154 6.190958 5.956591 26 C 11.289885 10.874748 8.486775 7.335913 7.195360 27 C 12.582511 12.067849 9.693365 8.585898 8.363921 28 C 12.895332 12.180142 9.884489 8.852862 8.488337 29 C 11.965411 11.114254 8.908439 7.936704 7.474139 30 C 10.600765 9.810969 7.582513 6.567890 6.143268 31 C 14.292707 13.517297 11.244691 10.247857 9.844498 32 H 1.080122 3.133693 4.462259 4.879610 5.460924 33 H 3.147863 1.079564 2.879457 4.061532 4.428819 34 H 5.126845 5.450694 4.160451 2.760789 2.222188 35 H 7.508982 6.985551 6.339664 5.355440 3.795520 36 H 5.968712 4.908460 2.759575 2.182834 2.211310 37 H 9.279249 9.333673 7.032226 5.738466 5.863269 38 H 11.217920 10.984771 8.575617 7.390828 7.389220 39 H 13.433978 13.003523 10.601053 9.479394 9.313294 40 H 12.393771 11.396977 9.300601 8.416587 7.856920 41 H 9.925066 9.005150 6.882752 5.942487 5.413609 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900789 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640671 3.723981 4.034375 3.615484 2.644892 22 C 3.105659 4.125764 4.617396 4.556169 3.865314 23 C 4.750412 5.575494 6.279829 6.589988 6.129374 24 C 4.831549 5.532047 5.924143 6.115336 5.739775 25 C 6.072912 6.588068 6.783638 7.001592 6.786420 26 C 7.186120 7.701056 8.006891 8.321092 8.112615 27 C 8.377359 8.780992 8.950163 9.268027 9.160118 28 C 8.614281 8.901237 8.841552 9.081852 9.078201 29 C 7.718770 7.966610 7.758187 7.896294 7.921143 30 C 6.409066 6.761162 6.653637 6.767128 6.689003 31 C 9.972596 10.183875 10.038390 10.283382 10.352323 32 H 5.621811 6.317622 7.038478 6.644148 5.774745 33 H 5.519307 6.145095 6.051977 4.955765 3.927659 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480369 4.375907 4.345905 3.672898 2.713336 37 H 5.576508 6.345846 7.138288 7.554676 7.138183 38 H 7.280668 7.885927 8.374870 8.740782 8.453089 39 H 9.261339 9.674497 9.915128 10.283291 10.167957 40 H 8.182034 8.328606 7.933723 7.997199 8.113862 41 H 5.817748 6.132856 5.871369 5.859786 5.799004 42 H 4.297555 5.239021 5.254833 4.244340 2.943749 43 H 4.685358 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509037 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950555 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825627 7.727408 6.625284 5.707725 4.232133 32 H 6.319299 7.334489 9.050979 9.470186 10.900880 33 H 5.016721 6.466795 8.799945 8.614409 9.790484 34 H 2.972919 3.099931 4.335898 4.720455 6.054367 35 H 4.843408 5.226929 6.636048 6.188675 6.854067 36 H 1.085254 2.125796 4.475724 3.903578 4.937001 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288763 4.841721 2.741826 2.737994 2.161346 39 H 8.219627 6.866915 5.077291 4.655015 3.405061 40 H 6.945132 6.153844 5.890045 4.632145 3.404444 41 H 4.471620 3.735335 4.030224 2.674308 2.145395 42 H 2.759438 4.155589 6.491564 6.216419 7.363219 43 H 3.069491 4.100686 6.082480 6.126102 7.404695 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926450 13.246252 13.629269 12.750264 11.375227 33 H 11.061276 12.185221 12.180847 11.044586 9.796904 34 H 7.023957 8.288278 8.698330 7.945559 6.617004 35 H 8.030795 8.851984 8.650754 7.577621 6.605703 36 H 6.242937 7.309326 7.307134 6.232011 4.945364 37 H 2.926788 4.257243 5.286565 5.303300 4.303145 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608560 9.725877 9.766385 8.692750 7.427745 43 H 8.476825 9.696892 9.971565 9.082849 7.770748 31 32 33 34 35 31 C 0.000000 32 H 15.040170 0.000000 33 H 13.469717 4.162744 0.000000 34 H 10.087994 5.528109 6.065101 0.000000 35 H 9.758319 8.079756 7.050454 4.189702 0.000000 36 H 8.624445 6.893188 4.890314 3.982095 5.083994 37 H 6.627247 9.743398 9.777978 5.035202 7.434770 38 H 4.584661 11.783578 11.266715 6.958223 8.471104 39 H 2.673483 14.059860 13.158237 9.092038 9.804571 40 H 2.675254 13.221502 11.231834 8.530804 7.677437 41 H 4.599849 10.745033 8.923164 6.177812 5.855931 42 H 11.072873 5.192954 2.573867 4.775424 6.225499 43 H 11.332241 4.806733 3.537302 4.764082 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584398 2.284653 0.000000 39 H 8.301342 4.713441 2.456809 0.000000 40 H 6.560945 6.321018 4.954261 4.298536 0.000000 41 H 4.160466 4.771173 4.292826 4.954337 2.479759 42 H 2.499285 7.500278 8.826212 10.684097 8.967528 43 H 3.207750 6.965523 8.488082 10.552111 9.535279 41 42 43 41 H 0.000000 42 H 6.627404 0.000000 43 H 7.165607 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237902 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896781691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9555946497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000074 -0.000052 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3201 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2149 1829. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001164 -0.000000181 0.000000200 2 9 -0.000000229 -0.000001875 0.000000057 3 9 -0.000001029 0.000000644 -0.000000194 4 8 0.000000865 0.000000349 0.000000160 5 1 0.000001079 0.000000405 0.000000035 6 7 0.000000070 0.000001134 -0.000000016 7 7 0.000000762 0.000000826 0.000000053 8 7 0.000000257 0.000001200 -0.000000014 9 7 0.000000102 0.000000054 0.000000007 10 7 -0.000000754 -0.000000837 -0.000000105 11 6 0.000000448 0.000000934 0.000000030 12 6 -0.000000286 0.000001499 -0.000000070 13 6 0.000000109 0.000001233 -0.000000077 14 6 0.000000425 0.000000858 0.000000006 15 6 -0.000000429 -0.000000264 -0.000000162 16 6 0.000000049 -0.000000739 -0.000000036 17 6 -0.000000559 -0.000001051 -0.000000097 18 6 -0.000001288 -0.000001329 -0.000000061 19 6 -0.000001582 -0.000000196 -0.000000185 20 6 -0.000000831 0.000000016 -0.000000016 21 6 0.000000019 0.000000345 0.000000238 22 6 0.000000411 0.000000126 -0.000000040 23 6 0.000001034 -0.000000515 0.000000181 24 6 0.000000517 -0.000000264 0.000000039 25 6 0.000000204 -0.000000441 0.000000075 26 6 0.000000622 -0.000000606 0.000000138 27 6 0.000000415 -0.000000703 0.000000060 28 6 -0.000000280 -0.000000618 -0.000000039 29 6 -0.000000744 -0.000000415 -0.000000131 30 6 -0.000000489 -0.000000191 -0.000000014 31 6 -0.000000602 -0.000000693 -0.000000020 32 1 0.000000952 0.000000672 0.000000098 33 1 -0.000000723 0.000001712 -0.000000166 34 1 0.000000513 -0.000000830 0.000000095 35 1 -0.000001477 -0.000001505 -0.000000170 36 1 -0.000000367 0.000000811 -0.000000080 37 1 0.000001522 -0.000000743 0.000000253 38 1 0.000001257 -0.000000705 0.000000171 39 1 0.000000780 -0.000000888 0.000000139 40 1 -0.000001300 -0.000000309 -0.000000161 41 1 -0.000000832 -0.000000109 -0.000000105 42 1 -0.000000335 0.000001526 -0.000000112 43 1 0.000000562 0.000001661 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000053 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 20 98 DE= 2.41D-11 DEPred=-2.50D-11 R=-9.63D-01 Trust test=-9.63D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00232 0.00325 0.00842 0.00978 Eigenvalues --- 0.01345 0.01563 0.01576 0.01596 0.01824 Eigenvalues --- 0.01858 0.01939 0.02026 0.02071 0.02097 Eigenvalues --- 0.02113 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02246 0.02260 0.02345 0.02381 Eigenvalues --- 0.02437 0.02516 0.02546 0.02607 0.02869 Eigenvalues --- 0.02994 0.03782 0.04532 0.05286 0.05417 Eigenvalues --- 0.05726 0.05867 0.06464 0.06567 0.07655 Eigenvalues --- 0.08047 0.08803 0.09250 0.10485 0.12144 Eigenvalues --- 0.12834 0.14583 0.15822 0.15900 0.15970 Eigenvalues --- 0.16000 0.16004 0.16018 0.16023 0.16126 Eigenvalues --- 0.16813 0.17330 0.18838 0.20411 0.21628 Eigenvalues --- 0.22023 0.22503 0.22714 0.22938 0.23712 Eigenvalues --- 0.23901 0.24275 0.24545 0.24619 0.24950 Eigenvalues --- 0.24999 0.25404 0.25977 0.27117 0.27966 Eigenvalues --- 0.29764 0.30394 0.31286 0.31688 0.33287 Eigenvalues --- 0.33595 0.33900 0.34358 0.34801 0.34962 Eigenvalues --- 0.35099 0.35255 0.35323 0.35382 0.35406 Eigenvalues --- 0.35429 0.35517 0.35688 0.35795 0.35995 Eigenvalues --- 0.36158 0.36595 0.37180 0.40402 0.42143 Eigenvalues --- 0.42545 0.44427 0.45801 0.46161 0.46516 Eigenvalues --- 0.47457 0.48112 0.48708 0.49757 0.50276 Eigenvalues --- 0.50389 0.51341 0.52526 0.54115 0.54268 Eigenvalues --- 0.56145 0.57212 0.58326 0.60293 0.62045 Eigenvalues --- 0.66754 0.67807 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.55674109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47272 0.52728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.813160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669565 5.269922 7.278495 2 9 0 -1.115080 8.032218 3.889974 3 9 0 3.891431 9.710669 3.949335 4 8 0 3.114481 5.648245 4.846608 5 1 0 3.310374 5.419890 3.916268 6 7 0 5.280763 7.424247 0.936311 7 7 0 4.419023 6.009510 2.463424 8 7 0 4.982843 7.078432 3.075644 9 7 0 2.048247 7.513489 8.466230 10 7 0 -0.476393 9.384220 15.405882 11 6 0 4.621236 6.267881 1.183413 12 6 0 5.485260 7.908080 2.148357 13 6 0 4.947659 7.189111 4.523463 14 6 0 3.542159 6.942819 5.040572 15 6 0 2.431928 8.037997 4.930424 16 6 0 1.069221 7.566267 4.581822 17 6 0 0.118723 8.445187 4.213989 18 6 0 0.358926 9.865686 4.401143 19 6 0 1.646248 10.254512 4.347277 20 6 0 2.669027 9.406418 4.438412 21 6 0 3.080895 7.565691 6.292471 22 6 0 2.302077 6.892503 7.351525 23 6 0 1.021381 5.485232 8.851891 24 6 0 1.322222 6.728946 9.333540 25 6 0 0.937315 7.281650 10.646635 26 6 0 0.399032 6.469713 11.652114 27 6 0 0.031745 7.005740 12.875790 28 6 0 0.204911 8.373575 13.114535 29 6 0 0.748747 9.193471 12.120314 30 6 0 1.110743 8.647288 10.898920 31 6 0 -0.171932 8.933118 14.382030 32 1 0 4.280324 5.596840 0.408722 33 1 0 5.976187 8.836674 2.397683 34 1 0 0.844811 6.509525 4.642411 35 1 0 -0.460517 10.489163 4.752872 36 1 0 3.714624 8.343855 6.705539 37 1 0 0.453310 4.697131 9.323786 38 1 0 0.273970 5.404847 11.488658 39 1 0 -0.383021 6.370453 13.650112 40 1 0 0.883598 10.252703 12.308017 41 1 0 1.532973 9.275205 10.123522 42 1 0 5.318224 8.173747 4.796100 43 1 0 5.597741 6.424128 4.956766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183300 0.000000 3 F 5.978313 5.280708 0.000000 4 O 2.853942 4.948501 4.232261 0.000000 5 H 3.744238 5.139026 4.330070 0.977780 0.000000 6 N 7.609544 7.071108 4.029427 4.810133 4.096342 7 N 5.593874 6.062400 4.023042 2.740787 1.920289 8 N 5.649113 6.225553 2.980468 2.944915 2.500912 9 N 2.566653 5.587292 5.350445 4.209234 5.165102 10 N 9.358792 11.612577 12.265272 11.762234 12.730544 11 C 6.845313 6.583592 4.476129 4.009146 3.147370 12 C 6.916483 6.827381 3.005519 4.243584 3.747897 13 C 4.692482 6.153774 2.793474 2.416450 2.485866 14 C 3.363554 4.919405 2.995628 1.377117 1.907117 15 C 3.709026 3.696463 2.427038 2.486728 2.941881 16 C 3.592445 2.338147 3.600468 2.816382 3.173746 17 C 4.677459 1.340821 3.988083 4.147006 4.407686 18 C 5.578349 2.407404 3.564652 5.057502 5.358288 19 C 5.782622 3.573884 2.344135 4.860322 5.131145 20 C 5.116209 4.063087 1.351309 3.806431 4.071409 21 C 2.869608 4.857555 3.278443 2.401717 3.209901 22 C 1.743036 4.995823 4.694997 2.912522 3.871207 23 C 1.715247 5.972623 7.080011 4.522160 5.440968 24 C 2.544132 6.105028 6.669421 4.951027 5.917197 25 C 3.990941 7.101278 7.712377 6.406901 7.375324 26 C 4.709808 8.061313 9.057232 7.373153 8.331948 27 C 6.084836 9.116674 10.094326 8.707113 9.671472 28 C 6.770320 9.324775 9.968909 9.178869 10.147723 29 C 6.299631 8.518266 8.769769 8.430428 9.386598 30 C 4.982605 7.379561 7.560405 7.045545 8.000744 31 C 8.201849 10.572813 11.223040 10.607317 11.575898 32 H 7.356407 6.867355 5.441578 4.588754 3.643486 33 H 7.422335 7.291101 2.741842 4.934843 4.592066 34 H 3.027503 2.593440 4.473205 2.436165 2.791700 35 H 6.177095 2.685075 4.493459 6.018628 6.373151 36 H 3.736256 5.599157 3.081575 3.328980 4.061161 37 H 2.447566 6.565742 8.114244 5.294485 6.158446 38 H 4.437495 8.159199 9.405717 7.228041 8.158497 39 H 6.783936 9.927622 11.114543 9.500305 10.454304 40 H 7.123338 8.932453 8.899911 9.047126 9.983325 41 H 4.914787 6.885806 6.623635 6.595592 7.520148 42 H 5.282727 6.498346 2.261610 3.352193 3.519843 43 H 4.706718 6.984696 3.837677 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626931 6.153011 0.000000 10 N 15.695694 14.242928 13.680449 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426471 12 C 1.320973 2.200158 1.341864 7.203074 14.611032 13 C 3.610250 2.432011 1.452469 4.904816 12.355803 14 C 4.483244 2.877786 2.440267 3.780551 11.381952 15 C 4.944238 3.761569 3.296686 3.595030 10.954718 16 C 5.571984 4.258202 4.221729 4.006233 11.083959 17 C 6.199366 5.243051 5.179142 4.761583 11.246973 18 C 6.495395 5.925305 5.559347 4.991149 11.046893 19 C 5.731910 5.408995 4.778849 4.963928 11.294058 20 C 4.797382 4.301401 3.553927 4.493536 11.409625 21 C 5.792053 4.344410 3.768661 2.407138 9.950658 22 C 7.092974 5.399507 5.050171 1.301007 8.877005 23 C 9.195570 7.254747 7.183070 2.305865 7.771759 24 C 9.309508 7.570091 7.258344 1.376535 6.867228 25 C 10.638434 8.983629 8.586472 2.458066 5.391641 26 C 11.814011 10.040127 9.743598 3.736206 4.832338 27 C 13.049080 11.342754 10.980051 4.875276 3.509521 28 C 13.227798 11.695885 11.193095 5.073892 2.595351 29 C 12.196361 10.810368 10.208183 4.226508 3.511739 30 C 10.869152 9.437171 8.868941 2.842955 4.834747 31 C 14.587526 13.102577 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182873 33 H 2.148062 3.228302 2.130206 7.348931 14.530961 34 H 5.852312 4.215803 4.461134 4.132528 11.218812 35 H 7.544676 7.008479 6.639002 5.379365 10.710171 36 H 6.048344 4.892943 4.047939 2.562489 9.713029 37 H 10.054412 8.032048 8.076295 3.348298 7.734665 38 H 11.853184 9.949972 9.785355 4.090172 5.634101 39 H 13.958140 12.179159 11.879104 5.838684 3.489160 40 H 12.516026 11.288044 10.588509 4.859942 3.492936 41 H 10.093405 8.813125 8.148620 2.473008 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149498 43 H 4.155089 2.788914 2.084426 5.109007 12.443524 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615561 1.517726 0.000000 15 C 4.686841 4.132749 2.686099 1.563381 0.000000 16 C 5.084467 5.053711 3.897170 2.591247 1.483585 17 C 5.847878 5.775382 4.999212 3.828872 2.455605 18 C 6.439354 5.931827 5.313707 4.368637 2.813880 19 C 5.895237 5.007895 4.508551 3.878459 2.422868 20 C 4.925095 3.926900 3.180542 2.682215 1.473386 21 C 5.491761 4.803321 2.599233 1.472408 1.580950 22 C 6.619234 6.183608 3.883943 2.623135 2.681557 23 C 8.507470 8.410337 6.087212 4.796356 4.887142 24 C 8.804581 8.387378 6.040893 4.837710 4.725727 25 C 10.205468 9.659035 7.320154 6.190958 5.956593 26 C 11.289883 10.874742 8.486767 7.335909 7.195366 27 C 12.582509 12.067844 9.693358 8.585895 8.363927 28 C 12.895331 12.180141 9.884490 8.852862 8.488339 29 C 11.965410 11.114257 8.908449 7.936707 7.474137 30 C 10.600765 9.810972 7.582523 6.567894 6.143265 31 C 14.292706 13.517296 11.244693 10.247858 9.844500 32 H 1.080122 3.133693 4.462259 4.879609 5.460916 33 H 3.147863 1.079564 2.879458 4.061533 4.428819 34 H 5.126836 5.450691 4.160450 2.760789 2.222187 35 H 7.508960 6.985539 6.339664 5.355441 3.795521 36 H 5.968709 4.908458 2.759577 2.182833 2.211310 37 H 9.279253 9.333676 7.032229 5.738469 5.863271 38 H 11.217916 10.984760 8.575600 7.390821 7.389228 39 H 13.433976 13.003515 10.601041 9.479389 9.313303 40 H 12.393771 11.396984 9.300616 8.416593 7.856916 41 H 9.925065 9.005158 6.882771 5.942494 5.413601 42 H 4.143624 2.666275 1.086811 2.174709 2.892608 43 H 3.900790 3.178353 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723984 4.034379 3.615487 2.644891 22 C 3.105664 4.125772 4.617403 4.556174 3.865313 23 C 4.750419 5.575505 6.279839 6.589995 6.129375 24 C 4.831557 5.532061 5.924156 6.115343 5.739775 25 C 6.072921 6.588084 6.783653 7.001600 6.786420 26 C 7.186141 7.701089 8.006923 8.321111 8.112620 27 C 8.377378 8.781023 8.950195 9.268046 9.160123 28 C 8.614289 8.901252 8.841568 9.081861 9.078202 29 C 7.718767 7.966607 7.758184 7.896291 7.921138 30 C 6.409061 6.761157 6.653632 6.767123 6.688997 31 C 9.972604 10.183890 10.038406 10.283391 10.352323 32 H 5.621795 6.317599 7.038454 6.644131 5.774735 33 H 5.519304 6.145088 6.051969 4.955760 3.927657 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345908 3.672899 2.713333 37 H 5.576515 6.345857 7.138297 7.554682 7.138184 38 H 7.280697 7.885974 8.374913 8.740807 8.453096 39 H 9.261365 9.674538 9.915169 10.283316 10.167964 40 H 8.182022 8.328591 7.933708 7.997188 8.113854 41 H 5.817730 6.132831 5.871343 5.859768 5.798992 42 H 4.297555 5.239021 5.254835 4.244342 2.943750 43 H 4.685356 5.886938 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796292 29 C 6.484777 5.518028 4.950551 3.764155 2.421228 30 C 5.125497 4.133105 3.767879 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319296 7.334488 9.050981 9.470185 10.900879 33 H 5.016721 6.466795 8.799947 8.614408 9.790483 34 H 2.972920 3.099934 4.335905 4.720462 6.054373 35 H 4.843413 5.226939 6.636061 6.188692 6.854088 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288754 4.841716 2.741830 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945138 6.153848 5.890041 4.632145 3.404443 41 H 4.471627 3.735339 4.030220 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216418 7.363218 43 H 3.069494 4.100689 6.082483 6.126103 7.404697 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926449 13.246252 13.629267 12.750261 11.375224 33 H 11.061269 12.185214 12.180846 11.044591 9.796910 34 H 7.023976 8.288295 8.698335 7.945553 6.616997 35 H 8.030837 8.852026 8.650776 7.577621 6.605700 36 H 6.242929 7.309319 7.307133 6.232018 4.945372 37 H 2.926791 4.257244 5.286561 5.303294 4.303139 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725868 9.766385 8.692760 7.427756 43 H 8.476813 9.696883 9.971568 9.082865 7.770765 31 32 33 34 35 31 C 0.000000 32 H 15.040168 0.000000 33 H 13.469716 4.162744 0.000000 34 H 10.088000 5.528097 6.065100 0.000000 35 H 9.758342 8.079730 7.050446 4.189702 0.000000 36 H 8.624445 6.893186 4.890314 3.982095 5.084000 37 H 6.627242 9.743402 9.777980 5.035208 7.434782 38 H 4.584661 11.783578 11.266701 6.958252 8.471160 39 H 2.673483 14.059860 13.158227 9.092062 9.804625 40 H 2.675253 13.221498 11.231844 8.530791 7.677420 41 H 4.599849 10.745029 8.923175 6.177793 5.855901 42 H 11.072873 5.192954 2.573867 4.775424 6.225502 43 H 11.332245 4.806734 3.537302 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284665 0.000000 39 H 8.301331 4.713444 2.456810 0.000000 40 H 6.560958 6.321010 4.954261 4.298536 0.000000 41 H 4.160483 4.771165 4.292826 4.954337 2.479760 42 H 2.499286 7.500280 8.826191 10.684082 8.967546 43 H 3.207755 6.965527 8.488056 10.552093 9.535305 41 42 43 41 H 0.000000 42 H 6.627426 0.000000 43 H 7.165637 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237903 0.0641718 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896503789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9555668516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000026 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2017 1933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2754 1313. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001216 -0.000000257 0.000000170 2 9 -0.000000257 -0.000001872 0.000000030 3 9 -0.000001184 0.000000689 -0.000000177 4 8 0.000000976 0.000000347 0.000000101 5 1 0.000001075 0.000000412 0.000000180 6 7 -0.000000055 0.000001255 -0.000000095 7 7 0.000000781 0.000000901 0.000000062 8 7 0.000000186 0.000001221 0.000000030 9 7 0.000000105 0.000000088 -0.000000109 10 7 -0.000000795 -0.000000787 -0.000000005 11 6 0.000000653 0.000000840 0.000000036 12 6 -0.000000280 0.000001361 -0.000000059 13 6 0.000000156 0.000001307 -0.000000028 14 6 0.000000225 0.000000479 0.000000033 15 6 -0.000000078 0.000000103 0.000000015 16 6 -0.000000081 -0.000000728 0.000000029 17 6 -0.000000568 -0.000001276 -0.000000022 18 6 -0.000001073 -0.000000909 -0.000000105 19 6 -0.000001517 -0.000000634 -0.000000142 20 6 -0.000001025 0.000000237 -0.000000188 21 6 0.000000054 0.000000434 -0.000000025 22 6 0.000000312 0.000000175 0.000000100 23 6 0.000001103 -0.000000556 0.000000117 24 6 0.000000507 -0.000000280 0.000000006 25 6 0.000000205 -0.000000396 0.000000064 26 6 0.000000566 -0.000000636 0.000000222 27 6 0.000000384 -0.000000416 0.000000111 28 6 -0.000000348 -0.000000530 0.000000179 29 6 -0.000000817 -0.000000550 0.000000207 30 6 -0.000000433 -0.000000178 -0.000000005 31 6 -0.000000423 -0.000000937 -0.000000564 32 1 0.000000920 0.000000665 0.000000084 33 1 -0.000000724 0.000001698 -0.000000140 34 1 0.000000510 -0.000000885 0.000000069 35 1 -0.000001537 -0.000001514 -0.000000132 36 1 -0.000000419 0.000000760 -0.000000086 37 1 0.000001548 -0.000000729 0.000000224 38 1 0.000001147 -0.000000678 0.000000132 39 1 0.000000701 -0.000000856 0.000000028 40 1 -0.000001206 -0.000000375 -0.000000170 41 1 -0.000000735 -0.000000131 -0.000000105 42 1 -0.000000327 0.000001490 -0.000000090 43 1 0.000000555 0.000001647 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001872 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000090 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 20 99 DE= 1.14D-11 DEPred=-1.81D-11 R=-6.27D-01 Trust test=-6.27D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00232 0.00466 0.00803 0.01009 Eigenvalues --- 0.01337 0.01549 0.01572 0.01626 0.01824 Eigenvalues --- 0.01858 0.01939 0.02018 0.02068 0.02096 Eigenvalues --- 0.02113 0.02151 0.02164 0.02197 0.02210 Eigenvalues --- 0.02213 0.02245 0.02281 0.02345 0.02382 Eigenvalues --- 0.02436 0.02518 0.02544 0.02604 0.02867 Eigenvalues --- 0.03031 0.03772 0.04583 0.05278 0.05450 Eigenvalues --- 0.05730 0.05864 0.06451 0.06571 0.07683 Eigenvalues --- 0.08046 0.08757 0.09243 0.10408 0.12128 Eigenvalues --- 0.12821 0.14457 0.15810 0.15891 0.15969 Eigenvalues --- 0.16000 0.16004 0.16019 0.16024 0.16130 Eigenvalues --- 0.16775 0.17315 0.18827 0.20402 0.21627 Eigenvalues --- 0.22021 0.22484 0.22670 0.22933 0.23700 Eigenvalues --- 0.23899 0.24261 0.24539 0.24617 0.24952 Eigenvalues --- 0.25004 0.25392 0.25980 0.27087 0.27935 Eigenvalues --- 0.29755 0.30352 0.31288 0.31727 0.33274 Eigenvalues --- 0.33595 0.33814 0.34361 0.34783 0.34959 Eigenvalues --- 0.35086 0.35257 0.35325 0.35382 0.35406 Eigenvalues --- 0.35429 0.35518 0.35679 0.35795 0.35996 Eigenvalues --- 0.36158 0.36581 0.37177 0.40466 0.42167 Eigenvalues --- 0.42545 0.44329 0.45800 0.46163 0.46482 Eigenvalues --- 0.47389 0.48108 0.48736 0.49818 0.50272 Eigenvalues --- 0.50389 0.51380 0.52524 0.54099 0.54273 Eigenvalues --- 0.56063 0.57217 0.58339 0.60268 0.62048 Eigenvalues --- 0.66804 0.67842 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.95312822D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32779 0.67221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.211889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669560 5.269926 7.278490 2 9 0 -1.115090 8.032204 3.889980 3 9 0 3.891412 9.710674 3.949319 4 8 0 3.114487 5.648248 4.846609 5 1 0 3.310387 5.419889 3.916271 6 7 0 5.280772 7.424241 0.936312 7 7 0 4.419044 6.009503 2.463430 8 7 0 4.982848 7.078436 3.075647 9 7 0 2.048244 7.513492 8.466227 10 7 0 -0.476375 9.384217 15.405888 11 6 0 4.621259 6.267868 1.183419 12 6 0 5.485259 7.908084 2.148356 13 6 0 4.947657 7.189123 4.523465 14 6 0 3.542157 6.942824 5.040570 15 6 0 2.431922 8.037997 4.930419 16 6 0 1.069216 7.566261 4.581818 17 6 0 0.118713 8.445178 4.213992 18 6 0 0.358911 9.865678 4.401150 19 6 0 1.646230 10.254507 4.347278 20 6 0 2.669014 9.406419 4.438406 21 6 0 3.080889 7.565697 6.292468 22 6 0 2.302072 6.892507 7.351521 23 6 0 1.021377 5.485235 8.851886 24 6 0 1.322218 6.728948 9.333537 25 6 0 0.937314 7.281651 10.646634 26 6 0 0.399003 6.469720 11.652102 27 6 0 0.031721 7.005745 12.875780 28 6 0 0.204920 8.373574 13.114538 29 6 0 0.748783 9.193464 12.120327 30 6 0 1.110774 8.647283 10.898931 31 6 0 -0.171919 8.933115 14.382034 32 1 0 4.280358 5.596818 0.408731 33 1 0 5.976173 8.836686 2.397678 34 1 0 0.844812 6.509518 4.642404 35 1 0 -0.460533 10.489150 4.752884 36 1 0 3.714614 8.343864 6.705536 37 1 0 0.453307 4.697132 9.323781 38 1 0 0.273913 5.404858 11.488637 39 1 0 -0.383068 6.370463 13.650093 40 1 0 0.883659 10.252692 12.308040 41 1 0 1.533025 9.275196 10.123541 42 1 0 5.318215 8.173763 4.796097 43 1 0 5.597744 6.424147 4.956774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183286 0.000000 3 F 5.978315 5.280705 0.000000 4 O 2.853943 4.948505 4.232263 0.000000 5 H 3.744239 5.139039 4.330072 0.977780 0.000000 6 N 7.609543 7.071126 4.029430 4.810131 4.096339 7 N 5.593875 6.062425 4.023049 2.740787 1.920289 8 N 5.649113 6.225565 2.980472 2.944914 2.500911 9 N 2.566653 5.587288 5.350453 4.209233 5.165102 10 N 9.358793 11.612580 12.265281 11.762233 12.730544 11 C 6.845313 6.583620 4.476136 4.009146 3.147369 12 C 6.916481 6.827391 3.005519 4.243582 3.747893 13 C 4.692484 6.153778 2.793478 2.416451 2.485866 14 C 3.363554 4.919406 2.995631 1.377117 1.907118 15 C 3.709023 3.696463 2.427039 2.486729 2.941885 16 C 3.592437 2.338148 3.600466 2.816385 3.173754 17 C 4.677445 1.340821 3.988081 4.147009 4.407697 18 C 5.578335 2.407405 3.564652 5.057505 5.358298 19 C 5.782612 3.573883 2.344135 4.860323 5.131152 20 C 5.116206 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857552 3.278449 2.401718 3.209902 22 C 1.743036 4.995816 4.695003 2.912522 3.871208 23 C 1.715247 5.972609 7.080015 4.522160 5.440968 24 C 2.544133 6.105020 6.669427 4.951027 5.917198 25 C 3.990941 7.101272 7.712385 6.406901 7.375325 26 C 4.709809 8.061289 9.057239 7.373155 8.331950 27 C 6.084836 9.116655 10.094333 8.707114 9.671473 28 C 6.770321 9.324775 9.968917 9.178869 10.147724 29 C 6.299632 8.518284 8.769778 8.430426 9.386598 30 C 4.982606 7.379579 7.560414 7.045543 8.000744 31 C 8.201849 10.572815 11.223048 10.607316 11.575898 32 H 7.356406 6.867390 5.441585 4.588753 3.643485 33 H 7.422333 7.291102 2.741837 4.934840 4.592063 34 H 3.027498 2.593440 4.473202 2.436167 2.791705 35 H 6.177077 2.685076 4.493459 6.018629 6.373160 36 H 3.736257 5.599154 3.081584 3.328980 4.061161 37 H 2.447566 6.565727 8.114248 5.294485 6.158445 38 H 4.437496 8.159158 9.405725 7.228045 8.158500 39 H 6.783936 9.927591 11.114550 9.500306 10.454305 40 H 7.123339 8.932485 8.899920 9.047124 9.983325 41 H 4.914788 6.885842 6.623644 6.595589 7.520147 42 H 5.282730 6.498346 2.261613 3.352193 3.519842 43 H 4.706721 6.984700 3.837681 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626933 6.153010 0.000000 10 N 15.695695 14.242929 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426475 12 C 1.320973 2.200158 1.341864 7.203074 14.611030 13 C 3.610250 2.432011 1.452469 4.904813 12.355796 14 C 4.483244 2.877789 2.440268 3.780551 11.381951 15 C 4.944242 3.761578 3.296689 3.595032 10.954723 16 C 5.571992 4.258217 4.221735 4.006234 11.083965 17 C 6.199383 5.243074 5.179153 4.761579 11.246975 18 C 6.495416 5.925329 5.559359 4.991141 11.046889 19 C 5.731927 5.409015 4.778859 4.963923 11.294056 20 C 4.797392 4.301415 3.553934 4.493537 11.409629 21 C 5.792055 4.344413 3.768662 2.407138 9.950656 22 C 7.092975 5.399509 5.050172 1.301007 8.877004 23 C 9.195569 7.254748 7.183069 2.305865 7.771761 24 C 9.309510 7.570093 7.258344 1.376535 6.867228 25 C 10.638435 8.983631 8.586471 2.458066 5.391642 26 C 11.814014 10.040131 9.743601 3.736209 4.832338 27 C 13.049083 11.342756 10.980052 4.875277 3.509521 28 C 13.227800 11.695887 11.193093 5.073892 2.595351 29 C 12.196362 10.810369 10.208178 4.226506 3.511739 30 C 10.869153 9.437171 8.868935 2.842952 4.834746 31 C 14.587528 13.102579 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182880 33 H 2.148062 3.228302 2.130206 7.348930 14.530956 34 H 5.852313 4.215812 4.461136 4.132534 11.218824 35 H 7.544699 7.008503 6.639013 5.379352 10.710164 36 H 6.048347 4.892946 4.047940 2.562487 9.713025 37 H 10.054410 8.032048 8.076294 3.348298 7.734668 38 H 11.853189 9.949978 9.785363 4.090176 5.634100 39 H 13.958143 12.179162 11.879108 5.838686 3.489160 40 H 12.516026 11.288044 10.588500 4.859938 3.492936 41 H 10.093405 8.813124 8.148611 2.473003 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149491 43 H 4.155089 2.788911 2.084426 5.109001 12.443509 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686850 4.132749 2.686098 1.563381 0.000000 16 C 5.084482 5.053713 3.897172 2.591248 1.483586 17 C 5.847903 5.775391 4.999215 3.828873 2.455606 18 C 6.439382 5.931838 5.313709 4.368638 2.813880 19 C 5.895261 5.007904 4.508552 3.878459 2.422867 20 C 4.925109 3.926903 3.180543 2.682216 1.473387 21 C 5.491765 4.803321 2.599232 1.472408 1.580950 22 C 6.619236 6.183608 3.883942 2.623135 2.681557 23 C 8.507470 8.410336 6.087212 4.796355 4.887140 24 C 8.804584 8.387378 6.040892 4.837710 4.725728 25 C 10.205471 9.659035 7.320152 6.190958 5.956595 26 C 11.289886 10.874745 8.486771 7.335912 7.195365 27 C 12.582512 12.067846 9.693360 8.585897 8.363927 28 C 12.895334 12.180140 9.884484 8.852861 8.488342 29 C 11.965414 11.114253 8.908437 7.936704 7.474145 30 C 10.600768 9.810968 7.582511 6.567891 6.143273 31 C 14.292709 13.517294 11.244686 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879611 5.460927 33 H 3.147863 1.079565 2.879458 4.061530 4.428814 34 H 5.126843 5.450689 4.160450 2.760790 2.222188 35 H 7.508990 6.985551 6.339664 5.355439 3.795520 36 H 5.968713 4.908460 2.759575 2.182834 2.211310 37 H 9.279252 9.333674 7.032229 5.738468 5.863269 38 H 11.217919 10.984767 8.575611 7.390826 7.389225 39 H 13.433978 13.003519 10.601046 9.479392 9.313300 40 H 12.393775 11.396977 9.300599 8.416588 7.856926 41 H 9.925069 9.005150 6.882752 5.942488 5.413612 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900789 3.178354 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371654 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723981 4.034373 3.615482 2.644891 22 C 3.105662 4.125765 4.617393 4.556167 3.865313 23 C 4.750414 5.575493 6.279825 6.589985 6.129372 24 C 4.831556 5.532053 5.924144 6.115336 5.739776 25 C 6.072922 6.588079 6.783644 7.001594 6.786422 26 C 7.186133 7.701070 8.006901 8.321097 8.112618 27 C 8.377372 8.781008 8.950175 9.268033 9.160122 28 C 8.614294 8.901251 8.841562 9.081857 9.078205 29 C 7.718781 7.966621 7.758194 7.896297 7.921146 30 C 6.409075 6.761171 6.653642 6.767129 6.689005 31 C 9.972609 10.183890 10.038402 10.283388 10.352327 32 H 5.621814 6.317630 7.038488 6.644159 5.774752 33 H 5.519301 6.145088 6.051972 4.955761 3.927654 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345902 3.672894 2.713334 37 H 5.576509 6.345845 7.138283 7.554672 7.138181 38 H 7.280680 7.885942 8.374880 8.740787 8.453091 39 H 9.261354 9.674515 9.915141 10.283298 10.167961 40 H 8.182044 8.328616 7.933729 7.997202 8.113865 41 H 5.817755 6.132860 5.871370 5.859786 5.799005 42 H 4.297554 5.239020 5.254832 4.244338 2.943747 43 H 4.685359 5.886941 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319301 7.334491 9.050982 9.470189 10.900883 33 H 5.016720 6.466793 8.799945 8.614407 9.790481 34 H 2.972921 3.099936 4.335905 4.720466 6.054380 35 H 4.843405 5.226925 6.636041 6.188676 6.854073 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945132 6.153845 5.890044 4.632145 3.404443 41 H 4.471621 3.735336 4.030223 2.674308 2.145395 42 H 2.759438 4.155590 6.491566 6.216418 7.363216 43 H 3.069491 4.100686 6.082482 6.126099 7.404690 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246256 13.629273 12.750269 11.375231 33 H 11.061272 12.185216 12.180843 11.044583 9.796902 34 H 7.023973 8.288295 8.698346 7.945572 6.617016 35 H 8.030805 8.851997 8.650765 7.577629 6.605708 36 H 6.242933 7.309321 7.307130 6.232009 4.945362 37 H 2.926789 4.257244 5.286564 5.303299 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608555 9.725871 9.766380 8.692747 7.427743 43 H 8.476816 9.696882 9.971556 9.082843 7.770744 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.088011 5.528108 6.065094 0.000000 35 H 9.758333 8.079767 7.050449 4.189702 0.000000 36 H 8.624441 6.893190 4.890313 3.982097 5.083991 37 H 6.627246 9.743401 9.777978 5.035207 7.434761 38 H 4.584661 11.783580 11.266709 6.958240 8.471115 39 H 2.673483 14.059862 13.158232 9.092057 9.804587 40 H 2.675253 13.221508 11.231832 8.530816 7.677444 41 H 4.599849 10.745038 8.923163 6.177821 5.855930 42 H 11.072867 5.192954 2.573867 4.775423 6.225497 43 H 11.332231 4.806732 3.537305 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584393 2.284657 0.000000 39 H 8.301336 4.713442 2.456809 0.000000 40 H 6.560943 6.321016 4.954261 4.298536 0.000000 41 H 4.160466 4.771171 4.292826 4.954337 2.479759 42 H 2.499285 7.500281 8.826206 10.684090 8.967525 43 H 3.207750 6.965527 8.488071 10.552099 9.535274 41 42 43 41 H 0.000000 42 H 6.627404 0.000000 43 H 7.165606 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893863194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553028046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000008 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2703. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2701 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001214 -0.000000186 0.000000155 2 9 -0.000000279 -0.000001894 0.000000018 3 9 -0.000001152 0.000000679 -0.000000150 4 8 0.000000894 0.000000353 0.000000101 5 1 0.000001087 0.000000369 0.000000091 6 7 0.000000036 0.000001198 0.000000024 7 7 0.000000729 0.000000828 0.000000086 8 7 0.000000243 0.000001203 -0.000000066 9 7 0.000000011 0.000000074 0.000000067 10 7 -0.000000795 -0.000000794 -0.000000047 11 6 0.000000539 0.000000943 0.000000044 12 6 -0.000000260 0.000001474 -0.000000111 13 6 0.000000159 0.000001265 -0.000000014 14 6 0.000000354 0.000000734 0.000000054 15 6 -0.000000433 -0.000000044 -0.000000122 16 6 0.000000024 -0.000000697 -0.000000011 17 6 -0.000000463 -0.000001236 0.000000013 18 6 -0.000001285 -0.000001221 -0.000000146 19 6 -0.000001325 -0.000000315 -0.000000171 20 6 -0.000000939 0.000000031 -0.000000106 21 6 0.000000001 0.000000423 0.000000073 22 6 0.000000446 -0.000000004 -0.000000037 23 6 0.000001121 -0.000000424 0.000000200 24 6 0.000000463 -0.000000303 0.000000109 25 6 0.000000231 -0.000000387 0.000000012 26 6 0.000000687 -0.000000612 0.000000072 27 6 0.000000393 -0.000000763 0.000000083 28 6 -0.000000307 -0.000000604 -0.000000004 29 6 -0.000000722 -0.000000367 -0.000000151 30 6 -0.000000500 -0.000000300 -0.000000072 31 6 -0.000000563 -0.000000720 -0.000000021 32 1 0.000000912 0.000000673 0.000000098 33 1 -0.000000725 0.000001643 -0.000000163 34 1 0.000000517 -0.000000804 0.000000105 35 1 -0.000001542 -0.000001468 -0.000000137 36 1 -0.000000392 0.000000790 -0.000000075 37 1 0.000001539 -0.000000711 0.000000219 38 1 0.000001230 -0.000000677 0.000000171 39 1 0.000000755 -0.000000879 0.000000134 40 1 -0.000001296 -0.000000298 -0.000000149 41 1 -0.000000826 -0.000000121 -0.000000085 42 1 -0.000000339 0.000001493 -0.000000102 43 1 0.000000560 0.000001658 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000683 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 0.000000030 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 20 100 DE= -3.27D-11 DEPred=-4.21D-11 R= 7.77D-01 Trust test= 7.77D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00239 0.00325 0.00852 0.00983 Eigenvalues --- 0.01360 0.01569 0.01577 0.01603 0.01824 Eigenvalues --- 0.01859 0.01939 0.02033 0.02073 0.02097 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02246 0.02265 0.02344 0.02378 Eigenvalues --- 0.02452 0.02517 0.02548 0.02609 0.02891 Eigenvalues --- 0.03011 0.03769 0.04591 0.05295 0.05427 Eigenvalues --- 0.05731 0.05867 0.06460 0.06570 0.07656 Eigenvalues --- 0.08061 0.08795 0.09253 0.10636 0.12193 Eigenvalues --- 0.12824 0.14567 0.15819 0.15891 0.15969 Eigenvalues --- 0.16000 0.16004 0.16016 0.16023 0.16129 Eigenvalues --- 0.16812 0.17328 0.18875 0.20385 0.21576 Eigenvalues --- 0.22021 0.22498 0.22717 0.22933 0.23703 Eigenvalues --- 0.23893 0.24269 0.24535 0.24612 0.24948 Eigenvalues --- 0.25002 0.25443 0.25984 0.27097 0.27934 Eigenvalues --- 0.29756 0.30343 0.31285 0.31720 0.33285 Eigenvalues --- 0.33560 0.33849 0.34362 0.34799 0.34976 Eigenvalues --- 0.35095 0.35259 0.35325 0.35388 0.35405 Eigenvalues --- 0.35430 0.35516 0.35678 0.35796 0.35998 Eigenvalues --- 0.36156 0.36604 0.37168 0.40428 0.42182 Eigenvalues --- 0.42545 0.44288 0.45800 0.46146 0.46509 Eigenvalues --- 0.47444 0.48112 0.48714 0.49787 0.50281 Eigenvalues --- 0.50410 0.51331 0.52531 0.54108 0.54276 Eigenvalues --- 0.56091 0.57200 0.58283 0.60269 0.62023 Eigenvalues --- 0.66681 0.67873 1.28474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.56453718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80547 0.19453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.485216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669563 5.269925 7.278492 2 9 0 -1.115087 8.032207 3.889977 3 9 0 3.891417 9.710673 3.949323 4 8 0 3.114485 5.648248 4.846609 5 1 0 3.310384 5.419889 3.916271 6 7 0 5.280769 7.424242 0.936312 7 7 0 4.419039 6.009504 2.463429 8 7 0 4.982846 7.078435 3.075646 9 7 0 2.048244 7.513492 8.466228 10 7 0 -0.476380 9.384217 15.405887 11 6 0 4.621253 6.267870 1.183418 12 6 0 5.485258 7.908083 2.148356 13 6 0 4.947658 7.189121 4.523464 14 6 0 3.542158 6.942823 5.040571 15 6 0 2.431923 8.037998 4.930420 16 6 0 1.069217 7.566263 4.581819 17 6 0 0.118716 8.445180 4.213991 18 6 0 0.358914 9.865680 4.401146 19 6 0 1.646234 10.254509 4.347276 20 6 0 2.669017 9.406419 4.438407 21 6 0 3.080890 7.565696 6.292469 22 6 0 2.302074 6.892507 7.351523 23 6 0 1.021379 5.485234 8.851887 24 6 0 1.322219 6.728948 9.333538 25 6 0 0.937314 7.281650 10.646634 26 6 0 0.399008 6.469718 11.652104 27 6 0 0.031725 7.005744 12.875782 28 6 0 0.204917 8.373574 13.114538 29 6 0 0.748776 9.193465 12.120325 30 6 0 1.110768 8.647284 10.898929 31 6 0 -0.171922 8.933115 14.382034 32 1 0 4.280349 5.596822 0.408730 33 1 0 5.976175 8.836683 2.397678 34 1 0 0.844812 6.509520 4.642407 35 1 0 -0.460530 10.489154 4.752878 36 1 0 3.714616 8.343863 6.705537 37 1 0 0.453311 4.697131 9.323783 38 1 0 0.273924 5.404856 11.488640 39 1 0 -0.383059 6.370460 13.650097 40 1 0 0.883648 10.252694 12.308036 41 1 0 1.533015 9.275198 10.123539 42 1 0 5.318217 8.173760 4.796097 43 1 0 5.597743 6.424143 4.956772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978315 5.280706 0.000000 4 O 2.853942 4.948504 4.232263 0.000000 5 H 3.744238 5.139036 4.330072 0.977780 0.000000 6 N 7.609542 7.071120 4.029430 4.810131 4.096339 7 N 5.593874 6.062419 4.023048 2.740787 1.920289 8 N 5.649112 6.225561 2.980471 2.944914 2.500911 9 N 2.566653 5.587289 5.350451 4.209233 5.165102 10 N 9.358793 11.612581 12.265279 11.762233 12.730544 11 C 6.845312 6.583612 4.476135 4.009146 3.147369 12 C 6.916481 6.827387 3.005519 4.243582 3.747894 13 C 4.692483 6.153777 2.793476 2.416450 2.485866 14 C 3.363553 4.919406 2.995630 1.377117 1.907118 15 C 3.709024 3.696463 2.427039 2.486729 2.941885 16 C 3.592440 2.338148 3.600467 2.816384 3.173752 17 C 4.677450 1.340821 3.988082 4.147008 4.407694 18 C 5.578341 2.407405 3.564652 5.057504 5.358296 19 C 5.782616 3.573883 2.344135 4.860322 5.131151 20 C 5.116207 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857553 3.278447 2.401717 3.209902 22 C 1.743036 4.995818 4.695001 2.912522 3.871207 23 C 1.715247 5.972614 7.080014 4.522159 5.440967 24 C 2.544133 6.105023 6.669425 4.951027 5.917197 25 C 3.990941 7.101274 7.712383 6.406900 7.375324 26 C 4.709809 8.061295 9.057237 7.373154 8.331949 27 C 6.084836 9.116660 10.094331 8.707113 9.671472 28 C 6.770321 9.324777 9.968915 9.178869 10.147723 29 C 6.299632 8.518282 8.769776 8.430426 9.386598 30 C 4.982606 7.379577 7.560412 7.045543 8.000744 31 C 8.201849 10.572816 11.223046 10.607316 11.575898 32 H 7.356405 6.867380 5.441584 4.588753 3.643485 33 H 7.422332 7.291100 2.741838 4.934841 4.592063 34 H 3.027500 2.593440 4.473203 2.436166 2.791705 35 H 6.177084 2.685075 4.493459 6.018629 6.373158 36 H 3.736256 5.599155 3.081581 3.328980 4.061161 37 H 2.447566 6.565733 8.114247 5.294484 6.158444 38 H 4.437495 8.159167 9.405723 7.228043 8.158499 39 H 6.783936 9.927598 11.114548 9.500305 10.454304 40 H 7.123339 8.932481 8.899918 9.047124 9.983325 41 H 4.914788 6.885837 6.623642 6.595589 7.520148 42 H 5.282728 6.498346 2.261612 3.352193 3.519843 43 H 4.706719 6.984699 3.837680 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695695 14.242929 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203074 14.611031 13 C 3.610250 2.432011 1.452469 4.904814 12.355798 14 C 4.483244 2.877788 2.440268 3.780551 11.381951 15 C 4.944241 3.761577 3.296689 3.595032 10.954722 16 C 5.571989 4.258213 4.221733 4.006234 11.083964 17 C 6.199378 5.243068 5.179149 4.761580 11.246976 18 C 6.495410 5.925323 5.559355 4.991144 11.046893 19 C 5.731922 5.409010 4.778856 4.963925 11.294059 20 C 4.797389 4.301412 3.553932 4.493537 11.409629 21 C 5.792054 4.344412 3.768661 2.407138 9.950657 22 C 7.092975 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983630 8.586472 2.458066 5.391642 26 C 11.814013 10.040129 9.743600 3.736208 4.832338 27 C 13.049082 11.342755 10.980052 4.875277 3.509521 28 C 13.227799 11.695886 11.193093 5.073892 2.595351 29 C 12.196362 10.810369 10.208179 4.226506 3.511739 30 C 10.869153 9.437171 8.868937 2.842953 4.834746 31 C 14.587528 13.102578 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228302 2.130206 7.348930 14.530958 34 H 5.852313 4.215811 4.461136 4.132531 11.218820 35 H 7.544692 7.008497 6.639010 5.379357 10.710170 36 H 6.048346 4.892945 4.047940 2.562488 9.713026 37 H 10.054410 8.032047 8.076294 3.348298 7.734667 38 H 11.853187 9.949976 9.785361 4.090175 5.634100 39 H 13.958142 12.179161 11.879107 5.838686 3.489160 40 H 12.516027 11.288044 10.588502 4.859939 3.492936 41 H 10.093405 8.813124 8.148613 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149494 43 H 4.155090 2.788911 2.084426 5.109002 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686848 4.132749 2.686098 1.563381 0.000000 16 C 5.084478 5.053712 3.897171 2.591248 1.483585 17 C 5.847896 5.775387 4.999214 3.828873 2.455606 18 C 6.439374 5.931834 5.313708 4.368638 2.813880 19 C 5.895254 5.007901 4.508552 3.878459 2.422867 20 C 4.925106 3.926902 3.180542 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681557 23 C 8.507469 8.410336 6.087211 4.796355 4.887141 24 C 8.804583 8.387377 6.040892 4.837710 4.725728 25 C 10.205470 9.659035 7.320152 6.190958 5.956595 26 C 11.289884 10.874745 8.486770 7.335911 7.195365 27 C 12.582511 12.067846 9.693360 8.585896 8.363927 28 C 12.895333 12.180141 9.884486 8.852861 8.488342 29 C 11.965413 11.114254 8.908440 7.936705 7.474143 30 C 10.600767 9.810969 7.582514 6.567892 6.143271 31 C 14.292708 13.517295 11.244688 10.247857 9.844503 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126842 5.450689 4.160450 2.760790 2.222188 35 H 7.508981 6.985546 6.339664 5.355440 3.795520 36 H 5.968712 4.908459 2.759576 2.182834 2.211310 37 H 9.279251 9.333674 7.032228 5.738468 5.863270 38 H 11.217917 10.984765 8.575609 7.390825 7.389225 39 H 13.433977 13.003518 10.601046 9.479391 9.313301 40 H 12.393774 11.396979 9.300603 8.416589 7.856924 41 H 9.925069 9.005152 6.882756 5.942490 5.413610 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723982 4.034375 3.615484 2.644891 22 C 3.105662 4.125767 4.617397 4.556169 3.865313 23 C 4.750416 5.575497 6.279831 6.589989 6.129373 24 C 4.831557 5.532056 5.924149 6.115339 5.739776 25 C 6.072922 6.588081 6.783648 7.001598 6.786422 26 C 7.186134 7.701075 8.006907 8.321102 8.112619 27 C 8.377373 8.781012 8.950181 9.268038 9.160123 28 C 8.614293 8.901253 8.841566 9.081861 9.078205 29 C 7.718778 7.966620 7.758195 7.896299 7.921145 30 C 6.409072 6.761170 6.653643 6.767131 6.689004 31 C 9.972608 10.183892 10.038406 10.283391 10.352327 32 H 5.621809 6.317622 7.038479 6.644152 5.774748 33 H 5.519300 6.145087 6.051969 4.955759 3.927654 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345904 3.672896 2.713334 37 H 5.576511 6.345849 7.138289 7.554676 7.138183 38 H 7.280683 7.885949 8.374888 8.740792 8.453093 39 H 9.261355 9.674520 9.915149 10.283304 10.167962 40 H 8.182040 8.328613 7.933728 7.997202 8.113864 41 H 5.817750 6.132857 5.871368 5.859785 5.799004 42 H 4.297554 5.239020 5.254833 4.244339 2.943748 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319300 7.334490 9.050980 9.470187 10.900881 33 H 5.016720 6.466793 8.799945 8.614407 9.790481 34 H 2.972921 3.099935 4.335904 4.720464 6.054378 35 H 4.843408 5.226931 6.636049 6.188683 6.854080 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288759 4.841719 2.741827 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735337 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216418 7.363217 43 H 3.069492 4.100687 6.082482 6.126100 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246254 13.629272 12.750267 11.375229 33 H 11.061271 12.185216 12.180844 11.044585 9.796904 34 H 7.023972 8.288293 8.698342 7.945567 6.617011 35 H 8.030815 8.852007 8.650772 7.577632 6.605711 36 H 6.242933 7.309321 7.307131 6.232012 4.945365 37 H 2.926789 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608555 9.725871 9.766382 8.692750 7.427746 43 H 8.476815 9.696883 9.971559 9.082848 7.770749 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088007 5.528106 6.065095 0.000000 35 H 9.758340 8.079756 7.050446 4.189702 0.000000 36 H 8.624442 6.893189 4.890313 3.982097 5.083994 37 H 6.627245 9.743400 9.777978 5.035207 7.434770 38 H 4.584661 11.783578 11.266708 6.958240 8.471128 39 H 2.673483 14.059861 13.158231 9.092056 9.804598 40 H 2.675253 13.221506 11.231835 8.530811 7.677444 41 H 4.599849 10.745036 8.923166 6.177815 5.855929 42 H 11.072869 5.192954 2.573867 4.775423 6.225499 43 H 11.332234 4.806732 3.537305 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584391 2.284658 0.000000 39 H 8.301336 4.713442 2.456809 0.000000 40 H 6.560947 6.321015 4.954261 4.298536 0.000000 41 H 4.160470 4.771170 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826203 10.684089 8.967530 43 H 3.207751 6.965525 8.488068 10.552098 9.535281 41 42 43 41 H 0.000000 42 H 6.627409 0.000000 43 H 7.165613 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894463765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553628602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2165 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2500 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 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 0.000001182 -0.000000181 0.000000177 2 9 -0.000000316 -0.000001888 0.000000024 3 9 -0.000001224 0.000000673 -0.000000159 4 8 0.000000935 0.000000333 0.000000110 5 1 0.000001087 0.000000396 0.000000111 6 7 0.000000020 0.000001217 -0.000000003 7 7 0.000000763 0.000000839 0.000000063 8 7 0.000000200 0.000001223 -0.000000047 9 7 0.000000088 0.000000058 0.000000076 10 7 -0.000000776 -0.000000800 -0.000000042 11 6 0.000000575 0.000000897 0.000000060 12 6 -0.000000286 0.000001447 -0.000000099 13 6 0.000000163 0.000001264 -0.000000023 14 6 0.000000324 0.000000723 -0.000000018 15 6 -0.000000377 -0.000000033 -0.000000096 16 6 -0.000000011 -0.000000674 -0.000000014 17 6 -0.000000405 -0.000001335 -0.000000000 18 6 -0.000001297 -0.000001120 -0.000000109 19 6 -0.000001339 -0.000000372 -0.000000168 20 6 -0.000000858 0.000000048 -0.000000116 21 6 -0.000000019 0.000000450 0.000000074 22 6 0.000000407 0.000000028 -0.000000070 23 6 0.000001126 -0.000000419 0.000000175 24 6 0.000000417 -0.000000331 0.000000142 25 6 0.000000240 -0.000000378 0.000000001 26 6 0.000000642 -0.000000587 0.000000055 27 6 0.000000372 -0.000000759 0.000000059 28 6 -0.000000296 -0.000000595 -0.000000006 29 6 -0.000000685 -0.000000379 -0.000000121 30 6 -0.000000463 -0.000000332 -0.000000042 31 6 -0.000000578 -0.000000718 -0.000000045 32 1 0.000000941 0.000000659 0.000000097 33 1 -0.000000737 0.000001671 -0.000000151 34 1 0.000000524 -0.000000796 0.000000081 35 1 -0.000001548 -0.000001472 -0.000000111 36 1 -0.000000391 0.000000786 -0.000000075 37 1 0.000001535 -0.000000715 0.000000213 38 1 0.000001178 -0.000000666 0.000000169 39 1 0.000000716 -0.000000874 0.000000121 40 1 -0.000001255 -0.000000309 -0.000000133 41 1 -0.000000796 -0.000000117 -0.000000078 42 1 -0.000000346 0.000001487 -0.000000097 43 1 0.000000567 0.000001652 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000050 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 20 101 DE= -1.36D-12 DEPred=-2.49D-12 R= 5.49D-01 Trust test= 5.49D-01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 0 Eigenvalues --- 0.00211 0.00230 0.00425 0.00818 0.01005 Eigenvalues --- 0.01350 0.01560 0.01572 0.01616 0.01824 Eigenvalues --- 0.01858 0.01939 0.02018 0.02071 0.02096 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02245 0.02274 0.02346 0.02379 Eigenvalues --- 0.02442 0.02518 0.02544 0.02608 0.02870 Eigenvalues --- 0.03020 0.03770 0.04577 0.05288 0.05457 Eigenvalues --- 0.05734 0.05872 0.06460 0.06571 0.07670 Eigenvalues --- 0.08045 0.08767 0.09247 0.10505 0.12132 Eigenvalues --- 0.12822 0.14541 0.15821 0.15901 0.15970 Eigenvalues --- 0.15999 0.16004 0.16017 0.16022 0.16126 Eigenvalues --- 0.16805 0.17332 0.18834 0.20410 0.21608 Eigenvalues --- 0.22024 0.22501 0.22692 0.22936 0.23709 Eigenvalues --- 0.23906 0.24287 0.24529 0.24614 0.24957 Eigenvalues --- 0.24996 0.25418 0.25981 0.27067 0.27877 Eigenvalues --- 0.29707 0.30294 0.31297 0.31700 0.33284 Eigenvalues --- 0.33536 0.33801 0.34350 0.34801 0.34976 Eigenvalues --- 0.35089 0.35258 0.35322 0.35384 0.35406 Eigenvalues --- 0.35430 0.35522 0.35678 0.35791 0.35997 Eigenvalues --- 0.36118 0.36613 0.37156 0.40410 0.42175 Eigenvalues --- 0.42547 0.44496 0.45801 0.46146 0.46508 Eigenvalues --- 0.47440 0.48113 0.48741 0.49766 0.50147 Eigenvalues --- 0.50409 0.51300 0.52444 0.54172 0.54298 Eigenvalues --- 0.55959 0.57117 0.58327 0.60217 0.61924 Eigenvalues --- 0.66436 0.67718 1.28474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.78696131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11248032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 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0.00000 -0.00001 -0.00001 1.24045 D78 -1.91561 -0.00000 0.00000 -0.00001 -0.00001 -1.91562 D79 -2.70081 -0.00000 0.00000 -0.00001 -0.00001 -2.70083 D80 0.42630 -0.00000 0.00000 -0.00001 -0.00001 0.42629 D81 0.00953 0.00000 0.00000 0.00000 0.00000 0.00953 D82 3.14011 0.00000 0.00000 0.00000 0.00000 3.14012 D83 -3.11980 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D85 -2.95312 -0.00000 0.00000 -0.00004 -0.00004 -2.95316 D86 0.18920 -0.00000 0.00000 -0.00004 -0.00004 0.18916 D87 0.19995 -0.00000 0.00000 -0.00004 -0.00004 0.19990 D88 -2.94092 -0.00000 0.00000 -0.00005 -0.00005 -2.94097 D89 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02304 -0.00000 0.00000 -0.00001 -0.00001 0.02304 D91 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000034 0.000004 NO Predicted change in Energy=-2.230707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669554 5.269933 7.278484 2 9 0 -1.115104 8.032183 3.889990 3 9 0 3.891385 9.710680 3.949292 4 8 0 3.114496 5.648251 4.846611 5 1 0 3.310404 5.419888 3.916276 6 7 0 5.280791 7.424232 0.936315 7 7 0 4.419068 6.009498 2.463439 8 7 0 4.982854 7.078443 3.075650 9 7 0 2.048239 7.513496 8.466224 10 7 0 -0.476350 9.384213 15.405897 11 6 0 4.621291 6.267853 1.183427 12 6 0 5.485263 7.908089 2.148355 13 6 0 4.947655 7.189141 4.523467 14 6 0 3.542155 6.942832 5.040568 15 6 0 2.431914 8.037996 4.930410 16 6 0 1.069209 7.566251 4.581814 17 6 0 0.118698 8.445163 4.213997 18 6 0 0.358887 9.865665 4.401158 19 6 0 1.646204 10.254500 4.347277 20 6 0 2.668994 9.406419 4.438394 21 6 0 3.080880 7.565705 6.292463 22 6 0 2.302066 6.892514 7.351517 23 6 0 1.021371 5.485239 8.851879 24 6 0 1.322213 6.728952 9.333533 25 6 0 0.937312 7.281652 10.646632 26 6 0 0.398960 6.469729 11.652084 27 6 0 0.031685 7.005753 12.875765 28 6 0 0.204932 8.373573 13.114542 29 6 0 0.748835 9.193455 12.120346 30 6 0 1.110819 8.647275 10.898947 31 6 0 -0.171899 8.933113 14.382041 32 1 0 4.280403 5.596792 0.408743 33 1 0 5.976164 8.836699 2.397673 34 1 0 0.844813 6.509506 4.642395 35 1 0 -0.460558 10.489131 4.752901 36 1 0 3.714600 8.343877 6.705531 37 1 0 0.453305 4.697134 9.323774 38 1 0 0.273829 5.404875 11.488604 39 1 0 -0.383137 6.370477 13.650065 40 1 0 0.883749 10.252675 12.308073 41 1 0 1.533100 9.275182 10.123570 42 1 0 5.318201 8.173788 4.796093 43 1 0 5.597748 6.424176 4.956785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183265 0.000000 3 F 5.978318 5.280701 0.000000 4 O 2.853942 4.948512 4.232265 0.000000 5 H 3.744238 5.139056 4.330072 0.977780 0.000000 6 N 7.609543 7.071158 4.029432 4.810131 4.096338 7 N 5.593875 6.062456 4.023053 2.740788 1.920289 8 N 5.649113 6.225582 2.980474 2.944914 2.500909 9 N 2.566653 5.587280 5.350466 4.209233 5.165102 10 N 9.358795 11.612584 12.265296 11.762232 12.730545 11 C 6.845313 6.583659 4.476140 4.009146 3.147369 12 C 6.916481 6.827411 3.005521 4.243581 3.747892 13 C 4.692486 6.153784 2.793482 2.416451 2.485866 14 C 3.363553 4.919408 2.995635 1.377117 1.907118 15 C 3.709018 3.696464 2.427040 2.486729 2.941887 16 C 3.592425 2.338148 3.600463 2.816388 3.173763 17 C 4.677426 1.340821 3.988078 4.147014 4.407710 18 C 5.578316 2.407405 3.564651 5.057508 5.358310 19 C 5.782597 3.573882 2.344135 4.860324 5.131159 20 C 5.116200 4.063087 1.351308 3.806434 4.071417 21 C 2.869608 4.857547 3.278458 2.401718 3.209903 22 C 1.743036 4.995805 4.695011 2.912522 3.871208 23 C 1.715247 5.972587 7.080021 4.522159 5.440967 24 C 2.544133 6.105005 6.669438 4.951027 5.917198 25 C 3.990942 7.101261 7.712398 6.406900 7.375325 26 C 4.709809 8.061250 9.057252 7.373156 8.331951 27 C 6.084837 9.116624 10.094346 8.707115 9.671474 28 C 6.770323 9.324773 9.968932 9.178868 10.147724 29 C 6.299634 8.518309 8.769793 8.430424 9.386597 30 C 4.982608 7.379604 7.560429 7.045540 8.000744 31 C 8.201851 10.572816 11.223063 10.607315 11.575898 32 H 7.356406 6.867438 5.441590 4.588754 3.643485 33 H 7.422333 7.291114 2.741837 4.934839 4.592061 34 H 3.027491 2.593441 4.473198 2.436170 2.791711 35 H 6.177052 2.685077 4.493459 6.018630 6.373171 36 H 3.736258 5.599148 3.081599 3.328980 4.061161 37 H 2.447565 6.565703 8.114253 5.294483 6.158444 38 H 4.437496 8.159094 9.405737 7.228049 8.158503 39 H 6.783936 9.927543 11.114562 9.500308 10.454306 40 H 7.123341 8.932532 8.899936 9.047120 9.983324 41 H 4.914790 6.885895 6.623660 6.595585 7.520146 42 H 5.282732 6.498345 2.261618 3.352193 3.519842 43 H 4.706726 6.984707 3.837686 2.603985 2.706141 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194931 6.626935 6.153010 0.000000 10 N 15.695700 14.242929 13.680441 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823768 15.426480 12 C 1.320973 2.200158 1.341864 7.203076 14.611029 13 C 3.610250 2.432011 1.452469 4.904809 12.355786 14 C 4.483246 2.877791 2.440268 3.780550 11.381949 15 C 4.944250 3.761587 3.296692 3.595036 10.954730 16 C 5.572007 4.258234 4.221743 4.006236 11.083975 17 C 6.199412 5.243101 5.179168 4.761572 11.246978 18 C 6.495450 5.925356 5.559375 4.991129 11.046886 19 C 5.731955 5.409036 4.778871 4.963916 11.294056 20 C 4.797406 4.301428 3.553940 4.493541 11.409636 21 C 5.792059 4.344416 3.768662 2.407138 9.950655 22 C 7.092978 5.399511 5.050172 1.301007 8.877004 23 C 9.195570 7.254748 7.183069 2.305865 7.771764 24 C 9.309513 7.570094 7.258343 1.376535 6.867229 25 C 10.638439 8.983632 8.586470 2.458066 5.391642 26 C 11.814020 10.040134 9.743606 3.736211 4.832338 27 C 13.049088 11.342759 10.980055 4.875279 3.509521 28 C 13.227804 11.695888 11.193090 5.073891 2.595351 29 C 12.196365 10.810368 10.208169 4.226502 3.511739 30 C 10.869156 9.437170 8.868927 2.842948 4.834747 31 C 14.587532 13.102579 12.563668 6.476204 1.159510 32 H 2.149103 2.100317 3.130674 8.577839 16.182889 33 H 2.148062 3.228302 2.130206 7.348930 14.530953 34 H 5.852320 4.215822 4.461139 4.132541 11.218840 35 H 7.544735 7.008530 6.639028 5.379333 10.710154 36 H 6.048351 4.892949 4.047941 2.562486 9.713018 37 H 10.054410 8.032047 8.076293 3.348298 7.734674 38 H 11.853197 9.949984 9.785374 4.090183 5.634099 39 H 13.958149 12.179166 11.879114 5.838689 3.489160 40 H 12.516028 11.288041 10.588487 4.859933 3.492937 41 H 10.093407 8.813122 8.148598 2.472995 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149480 43 H 4.155088 2.788910 2.084426 5.108992 12.443489 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061732 3.615561 1.517726 0.000000 15 C 4.686861 4.132753 2.686096 1.563379 0.000000 16 C 5.084502 5.053722 3.897174 2.591249 1.483586 17 C 5.847938 5.775409 4.999219 3.828874 2.455606 18 C 6.439419 5.931859 5.313711 4.368637 2.813880 19 C 5.895290 5.007922 4.508553 3.878457 2.422865 20 C 4.925126 3.926912 3.180543 2.682216 1.473387 21 C 5.491770 4.803323 2.599230 1.472409 1.580950 22 C 6.619240 6.183609 3.883941 2.623135 2.681557 23 C 8.507471 8.410337 6.087211 4.796355 4.887138 24 C 8.804587 8.387379 6.040889 4.837710 4.725730 25 C 10.205475 9.659036 7.320147 6.190957 5.956599 26 C 11.289890 10.874751 8.486776 7.335915 7.195364 27 C 12.582517 12.067851 9.693362 8.585899 8.363927 28 C 12.895339 12.180140 9.884476 8.852860 8.488349 29 C 11.965419 11.114248 8.908419 7.936699 7.474156 30 C 10.600773 9.810964 7.582494 6.567886 6.143284 31 C 14.292714 13.517293 11.244677 10.247855 9.844511 32 H 1.080122 3.133693 4.462259 4.879615 5.460940 33 H 3.147863 1.079565 2.879458 4.061530 4.428814 34 H 5.126855 5.450691 4.160452 2.760791 2.222188 35 H 7.509029 6.985572 6.339664 5.355436 3.795519 36 H 5.968718 4.908463 2.759573 2.182835 2.211311 37 H 9.279252 9.333673 7.032228 5.738467 5.863267 38 H 11.217924 10.984779 8.575628 7.390835 7.389219 39 H 13.433983 13.003526 10.601054 9.479396 9.313298 40 H 12.393780 11.396968 9.300574 8.416580 7.856941 41 H 9.925074 9.005142 6.882725 5.942480 5.413631 42 H 4.143625 2.666275 1.086811 2.174709 2.892600 43 H 3.900787 3.178353 1.093416 2.121671 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452772 0.000000 19 C 2.759459 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640671 3.723975 4.034364 3.615475 2.644891 22 C 3.105658 4.125754 4.617379 4.556157 3.865312 23 C 4.750406 5.575475 6.279804 6.589970 6.129369 24 C 4.831554 5.532041 5.924128 6.115326 5.739777 25 C 6.072924 6.588070 6.783630 7.001587 6.786425 26 C 7.186120 7.701040 8.006867 8.321076 8.112615 27 C 8.377364 8.780984 8.950146 9.268016 9.160121 28 C 8.614301 8.901250 8.841555 9.081854 9.078211 29 C 7.718802 7.966641 7.758208 7.896308 7.921158 30 C 6.409096 6.761191 6.653656 6.767140 6.689018 31 C 9.972618 10.183892 10.038397 10.283387 10.352333 32 H 5.621838 6.317671 7.038532 6.644193 5.774771 33 H 5.519304 6.145099 6.051985 4.955772 3.927658 34 H 1.082004 2.111288 3.399723 3.841133 3.429483 35 H 3.303435 2.191748 1.088083 2.158246 3.326451 36 H 3.480369 4.375901 4.345892 3.672887 2.713336 37 H 5.576500 6.345825 7.138261 7.554657 7.138177 38 H 7.280654 7.885894 8.374830 8.740757 8.453084 39 H 9.261337 9.674479 9.915101 10.283274 10.167956 40 H 8.182075 8.328653 7.933761 7.997225 8.113883 41 H 5.817792 6.132904 5.871409 5.859813 5.799026 42 H 4.297552 5.239018 5.254827 4.244333 2.943743 43 H 4.685361 5.886945 6.292713 5.536930 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540729 1.475755 0.000000 26 C 6.092569 4.721805 3.032782 2.509038 1.399992 27 C 7.276744 5.973673 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213380 4.271899 2.796293 29 C 6.484769 5.518024 4.950557 3.764155 2.421229 30 C 5.125488 4.133100 3.767885 2.484989 1.399533 31 C 8.825625 7.727407 6.625286 5.707725 4.232134 32 H 6.319307 7.334495 9.050983 9.470194 10.900889 33 H 5.016720 6.466794 8.799945 8.614408 9.790481 34 H 2.972924 3.099939 4.335903 4.720471 6.054388 35 H 4.843392 5.226906 6.636013 6.188651 6.854051 36 H 1.085254 2.125795 4.475724 3.903575 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943459 38 H 6.288768 4.841726 2.741823 2.737995 2.161347 39 H 8.219629 6.866917 5.077290 4.655016 3.405061 40 H 6.945125 6.153841 5.890048 4.632145 3.404444 41 H 4.471612 3.735331 4.030227 2.674308 2.145395 42 H 2.759436 4.155589 6.491567 6.216416 7.363212 43 H 3.069487 4.100683 6.082482 6.126093 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926456 13.246260 13.629281 12.750279 11.375241 33 H 11.061279 12.185221 12.180841 11.044574 9.796894 34 H 7.023967 8.288293 8.698359 7.945599 6.617043 35 H 8.030758 8.851956 8.650751 7.577641 6.605720 36 H 6.242939 7.309324 7.307125 6.231995 4.945348 37 H 2.926786 4.257243 5.286569 5.303306 4.303151 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870288 3.394532 2.146827 1.083420 42 H 8.608563 9.725875 9.766372 8.692727 7.427724 43 H 8.476822 9.696882 9.971540 9.082812 7.770714 31 32 33 34 35 31 C 0.000000 32 H 15.040183 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088026 5.528123 6.065094 0.000000 35 H 9.758322 8.079814 7.050462 4.189704 0.000000 36 H 8.624435 6.893196 4.890315 3.982100 5.083976 37 H 6.627251 9.743401 9.777977 5.035204 7.434732 38 H 4.584660 11.783582 11.266724 6.958219 8.471049 39 H 2.673483 14.059866 13.158241 9.092046 9.804531 40 H 2.675254 13.221519 11.231817 8.530853 7.677480 41 H 4.599849 10.745050 8.923148 6.177862 5.855973 42 H 11.072857 5.192954 2.573866 4.775421 6.225490 43 H 11.332213 4.806730 3.537304 4.764086 7.298527 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584408 2.284644 0.000000 39 H 8.301344 4.713439 2.456808 0.000000 40 H 6.560923 6.321025 4.954261 4.298536 0.000000 41 H 4.160440 4.771180 4.292827 4.954336 2.479759 42 H 2.499284 7.500282 8.826226 10.684100 8.967496 43 H 3.207743 6.965527 8.488095 10.552108 9.535231 41 42 43 41 H 0.000000 42 H 6.627372 0.000000 43 H 7.165561 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890614130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549779147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000016 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1802 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3251 242. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001150 -0.000000178 0.000000203 2 9 -0.000000253 -0.000001924 0.000000036 3 9 -0.000001047 0.000000632 -0.000000154 4 8 0.000000795 0.000000422 0.000000024 5 1 0.000001090 0.000000361 0.000000106 6 7 0.000000090 0.000001066 -0.000000026 7 7 0.000000787 0.000000801 0.000000151 8 7 0.000000295 0.000001120 -0.000000089 9 7 0.000000038 0.000000108 -0.000000038 10 7 -0.000000769 -0.000000831 -0.000000131 11 6 0.000000363 0.000001012 -0.000000058 12 6 -0.000000263 0.000001626 0.000000024 13 6 0.000000077 0.000001256 -0.000000008 14 6 0.000000637 0.000000810 0.000000064 15 6 -0.000000607 -0.000000219 0.000000009 16 6 0.000000168 -0.000000806 -0.000000056 17 6 -0.000000641 -0.000000873 -0.000000117 18 6 -0.000001243 -0.000001368 -0.000000093 19 6 -0.000001516 -0.000000285 -0.000000210 20 6 -0.000000870 0.000000101 -0.000000076 21 6 -0.000000013 0.000000393 0.000000128 22 6 0.000000547 0.000000076 0.000000039 23 6 0.000001038 -0.000000612 0.000000254 24 6 0.000000563 -0.000000226 -0.000000076 25 6 0.000000184 -0.000000443 0.000000127 26 6 0.000000627 -0.000000657 0.000000175 27 6 0.000000399 -0.000000678 0.000000088 28 6 -0.000000300 -0.000000636 -0.000000038 29 6 -0.000000770 -0.000000392 -0.000000055 30 6 -0.000000479 -0.000000162 -0.000000076 31 6 -0.000000572 -0.000000714 -0.000000016 32 1 0.000000928 0.000000674 0.000000107 33 1 -0.000000702 0.000001668 -0.000000184 34 1 0.000000498 -0.000000859 0.000000136 35 1 -0.000001480 -0.000001493 -0.000000172 36 1 -0.000000409 0.000000784 -0.000000104 37 1 0.000001532 -0.000000730 0.000000239 38 1 0.000001265 -0.000000687 0.000000153 39 1 0.000000784 -0.000000874 0.000000120 40 1 -0.000001306 -0.000000311 -0.000000171 41 1 -0.000000826 -0.000000118 -0.000000102 42 1 -0.000000336 0.000001489 -0.000000130 43 1 0.000000544 0.000001677 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000063 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 20 102 DE= 8.46D-11 DEPred=-2.23D-11 R=-3.79D+00 Trust test=-3.79D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00220 0.00233 0.00338 0.00847 0.00992 Eigenvalues --- 0.01354 0.01569 0.01582 0.01614 0.01824 Eigenvalues --- 0.01858 0.01939 0.02030 0.02073 0.02097 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02246 0.02266 0.02345 0.02383 Eigenvalues --- 0.02453 0.02519 0.02548 0.02608 0.02883 Eigenvalues --- 0.03014 0.03751 0.04608 0.05301 0.05439 Eigenvalues --- 0.05735 0.05873 0.06460 0.06558 0.07647 Eigenvalues --- 0.08053 0.08752 0.09249 0.10505 0.12139 Eigenvalues --- 0.12832 0.14530 0.15820 0.15895 0.15974 Eigenvalues --- 0.16000 0.16004 0.16016 0.16028 0.16133 Eigenvalues --- 0.16792 0.17325 0.18877 0.20394 0.21542 Eigenvalues --- 0.22024 0.22512 0.22752 0.22934 0.23755 Eigenvalues --- 0.23903 0.24299 0.24539 0.24614 0.24959 Eigenvalues --- 0.25007 0.25388 0.25981 0.27066 0.27928 Eigenvalues --- 0.29767 0.30284 0.31295 0.31683 0.33301 Eigenvalues --- 0.33445 0.33809 0.34363 0.34793 0.34976 Eigenvalues --- 0.35093 0.35255 0.35323 0.35376 0.35406 Eigenvalues --- 0.35430 0.35521 0.35693 0.35793 0.35994 Eigenvalues --- 0.36111 0.36620 0.37144 0.40425 0.42183 Eigenvalues --- 0.42546 0.44500 0.45800 0.46106 0.46512 Eigenvalues --- 0.47443 0.48119 0.48748 0.49634 0.50242 Eigenvalues --- 0.50418 0.51327 0.52494 0.54098 0.54255 Eigenvalues --- 0.55790 0.57130 0.58078 0.60281 0.61384 Eigenvalues --- 0.65975 0.67625 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.31423952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20365852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 -0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12383 D100 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.122225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669553 5.269925 7.278492 2 9 0 -1.115080 8.032208 3.889958 3 9 0 3.891428 9.710672 3.949342 4 8 0 3.114483 5.648246 4.846609 5 1 0 3.310378 5.419891 3.916269 6 7 0 5.280767 7.424247 0.936315 7 7 0 4.419032 6.009509 2.463428 8 7 0 4.982844 7.078436 3.075648 9 7 0 2.048244 7.513489 8.466230 10 7 0 -0.476375 9.384217 15.405890 11 6 0 4.621246 6.267879 1.183417 12 6 0 5.485259 7.908084 2.148360 13 6 0 4.947658 7.189116 4.523466 14 6 0 3.542157 6.942821 5.040573 15 6 0 2.431924 8.037996 4.930421 16 6 0 1.069220 7.566262 4.581814 17 6 0 0.118722 8.445180 4.213978 18 6 0 0.358921 9.865679 4.401132 19 6 0 1.646241 10.254510 4.347271 20 6 0 2.669022 9.406418 4.438411 21 6 0 3.080889 7.565692 6.292471 22 6 0 2.302071 6.892504 7.351524 23 6 0 1.021371 5.485235 8.851888 24 6 0 1.322216 6.728948 9.333540 25 6 0 0.937313 7.281650 10.646636 26 6 0 0.399022 6.469716 11.652112 27 6 0 0.031741 7.005741 12.875790 28 6 0 0.204919 8.373574 13.114540 29 6 0 0.748763 9.193468 12.120322 30 6 0 1.110754 8.647286 10.898926 31 6 0 -0.171919 8.933115 14.382037 32 1 0 4.280339 5.596835 0.408727 33 1 0 5.976179 8.836682 2.397685 34 1 0 0.844813 6.509520 4.642404 35 1 0 -0.460526 10.489155 4.752856 36 1 0 3.714615 8.343858 6.705540 37 1 0 0.453298 4.697135 9.323783 38 1 0 0.273951 5.404851 11.488653 39 1 0 -0.383032 6.370456 13.650110 40 1 0 0.883624 10.252699 12.308029 41 1 0 1.532990 9.275202 10.123530 42 1 0 5.318221 8.173753 4.796102 43 1 0 5.597742 6.424135 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183295 0.000000 3 F 5.978311 5.280709 0.000000 4 O 2.853946 4.948500 4.232261 0.000000 5 H 3.744242 5.139024 4.330071 0.977780 0.000000 6 N 7.609546 7.071102 4.029434 4.810132 4.096340 7 N 5.593878 6.062399 4.023048 2.740786 1.920289 8 N 5.649116 6.225549 2.980470 2.944914 2.500911 9 N 2.566653 5.587302 5.350440 4.209235 5.165103 10 N 9.358792 11.612603 12.265266 11.762235 12.730545 11 C 6.845315 6.583589 4.476137 4.009146 3.147369 12 C 6.916484 6.827375 3.005522 4.243583 3.747895 13 C 4.692487 6.153773 2.793472 2.416450 2.485866 14 C 3.363556 4.919404 2.995626 1.377117 1.907118 15 C 3.709025 3.696462 2.427038 2.486728 2.941881 16 C 3.592442 2.338147 3.600468 2.816381 3.173744 17 C 4.677454 1.340821 3.988084 4.147004 4.407684 18 C 5.578343 2.407404 3.564652 5.057501 5.358286 19 C 5.782619 3.573885 2.344135 4.860322 5.131145 20 C 5.116206 4.063087 1.351309 3.806431 4.071409 21 C 2.869609 4.857557 3.278439 2.401717 3.209901 22 C 1.743036 4.995827 4.694994 2.912523 3.871208 23 C 1.715247 5.972624 7.080007 4.522163 5.440971 24 C 2.544132 6.105037 6.669416 4.951029 5.917199 25 C 3.990941 7.101292 7.712372 6.406903 7.375326 26 C 4.709808 8.061323 9.057227 7.373155 8.331951 27 C 6.084836 9.116688 10.094320 8.707115 9.671474 28 C 6.770320 9.324797 9.968903 9.178870 10.147725 29 C 6.299631 8.518293 8.769763 8.430429 9.386599 30 C 4.982606 7.379585 7.560400 7.045546 8.000745 31 C 8.201848 10.572838 11.223034 10.607318 11.575899 32 H 7.356409 6.867354 5.441587 4.588753 3.643485 33 H 7.422336 7.291092 2.741841 4.934842 4.592065 34 H 3.027500 2.593439 4.473206 2.436164 2.791698 35 H 6.177089 2.685074 4.493459 6.018627 6.373149 36 H 3.736258 5.599159 3.081569 3.328980 4.061161 37 H 2.447566 6.565742 8.114241 5.294489 6.158450 38 H 4.437495 8.159201 9.405713 7.228044 8.158500 39 H 6.783936 9.927632 11.114537 9.500307 10.454306 40 H 7.123338 8.932486 8.899905 9.047127 9.983326 41 H 4.914787 6.885836 6.623629 6.595592 7.520149 42 H 5.282732 6.498345 2.261606 3.352193 3.519843 43 H 4.706725 6.984695 3.837675 2.603980 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153010 0.000000 10 N 15.695693 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341864 7.203073 14.611028 13 C 3.610250 2.432011 1.452469 4.904814 12.355798 14 C 4.483244 2.877787 2.440267 3.780551 11.381951 15 C 4.944237 3.761571 3.296686 3.595033 10.954723 16 C 5.571981 4.258202 4.221726 4.006240 11.083972 17 C 6.199362 5.243051 5.179138 4.761592 11.246992 18 C 6.495393 5.925306 5.559344 4.991155 11.046910 19 C 5.731910 5.408998 4.778849 4.963932 11.294067 20 C 4.797384 4.301405 3.553927 4.493536 11.409627 21 C 5.792053 4.344411 3.768661 2.407137 9.950656 22 C 7.092975 5.399508 5.050172 1.301007 8.877004 23 C 9.195571 7.254750 7.183072 2.305866 7.771759 24 C 9.309509 7.570092 7.258344 1.376535 6.867228 25 C 10.638434 8.983630 8.586471 2.458066 5.391641 26 C 11.814012 10.040129 9.743598 3.736207 4.832338 27 C 13.049080 11.342755 10.980050 4.875276 3.509521 28 C 13.227798 11.695886 11.193092 5.073892 2.595351 29 C 12.196361 10.810368 10.208180 4.226508 3.511738 30 C 10.869151 9.437171 8.868938 2.842955 4.834746 31 C 14.587526 13.102577 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182876 33 H 2.148062 3.228303 2.130207 7.348929 14.530955 34 H 5.852309 4.215802 4.461132 4.132535 11.218826 35 H 7.544673 7.008480 6.638999 5.379373 10.710194 36 H 6.048344 4.892944 4.047940 2.562487 9.713024 37 H 10.054414 8.032052 8.076298 3.348298 7.734665 38 H 11.853186 9.949975 9.785357 4.090172 5.634101 39 H 13.958140 12.179161 11.879104 5.838685 3.489160 40 H 12.516025 11.288044 10.588504 4.859941 3.492936 41 H 10.093404 8.813124 8.148615 2.473007 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149492 43 H 4.155089 2.788912 2.084426 5.109005 12.443516 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686842 4.132747 2.686099 1.563381 0.000000 16 C 5.084465 5.053706 3.897169 2.591247 1.483585 17 C 5.847876 5.775376 4.999210 3.828872 2.455605 18 C 6.439354 5.931822 5.313705 4.368636 2.813879 19 C 5.895240 5.007892 4.508551 3.878460 2.422869 20 C 4.925098 3.926899 3.180541 2.682215 1.473386 21 C 5.491762 4.803320 2.599233 1.472408 1.580951 22 C 6.619235 6.183608 3.883944 2.623135 2.681558 23 C 8.507472 8.410338 6.087214 4.796357 4.887141 24 C 8.804583 8.387378 6.040893 4.837710 4.725729 25 C 10.205469 9.659034 7.320153 6.190958 5.956596 26 C 11.289884 10.874742 8.486767 7.335910 7.195368 27 C 12.582511 12.067843 9.693358 8.585896 8.363929 28 C 12.895332 12.180139 9.884486 8.852861 8.488343 29 C 11.965411 11.114253 8.908443 7.936706 7.474143 30 C 10.600766 9.810969 7.582518 6.567893 6.143270 31 C 14.292707 13.517292 11.244688 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879610 5.460918 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126834 5.450686 4.160449 2.760789 2.222187 35 H 7.508959 6.985534 6.339663 5.355440 3.795520 36 H 5.968710 4.908458 2.759577 2.182833 2.211310 37 H 9.279256 9.333677 7.032232 5.738471 5.863271 38 H 11.217917 10.984761 8.575603 7.390822 7.389228 39 H 13.433977 13.003515 10.601041 9.479390 9.313304 40 H 12.393772 11.396979 9.300609 8.416591 7.856922 41 H 9.925066 9.005153 6.882763 5.942492 5.413607 42 H 4.143624 2.666275 1.086811 2.174709 2.892608 43 H 3.900789 3.178353 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371657 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723986 4.034380 3.615489 2.644890 22 C 3.105667 4.125775 4.617404 4.556175 3.865312 23 C 4.750421 5.575506 6.279838 6.589994 6.129372 24 C 4.831563 5.532068 5.924160 6.115346 5.739775 25 C 6.072929 6.588095 6.783662 7.001605 6.786421 26 C 7.186146 7.701096 8.006928 8.321113 8.112620 27 C 8.377385 8.781033 8.950202 9.268049 9.160123 28 C 8.614301 8.901268 8.841582 9.081868 9.078203 29 C 7.718781 7.966628 7.758204 7.896302 7.921142 30 C 6.409074 6.761176 6.653650 6.767133 6.689000 31 C 9.972616 10.183908 10.038422 10.283399 10.352325 32 H 5.621796 6.317599 7.038455 6.644136 5.774740 33 H 5.519297 6.145080 6.051961 4.955753 3.927653 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375911 4.345908 3.672899 2.713331 37 H 5.576515 6.345857 7.138295 7.554680 7.138181 38 H 7.280698 7.885975 8.374912 8.740806 8.453094 39 H 9.261370 9.674546 9.915174 10.283318 10.167964 40 H 8.182040 8.328617 7.933732 7.997202 8.113859 41 H 5.817747 6.132855 5.871366 5.859781 5.798997 42 H 4.297554 5.239020 5.254833 4.244341 2.943749 43 H 4.685356 5.886937 6.292711 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319298 7.334489 9.050984 9.470188 10.900881 33 H 5.016720 6.466794 8.799947 8.614407 9.790480 34 H 2.972921 3.099938 4.335908 4.720468 6.054383 35 H 4.843415 5.226941 6.636060 6.188698 6.854099 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288755 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735339 4.030221 2.674308 2.145395 42 H 2.759440 4.155591 6.491568 6.216418 7.363216 43 H 3.069495 4.100690 6.082487 6.126103 7.404695 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246255 13.629271 12.750265 11.375227 33 H 11.061268 12.185212 12.180842 11.044585 9.796904 34 H 7.023982 8.288303 8.698348 7.945568 6.617011 35 H 8.030843 8.852036 8.650795 7.577646 6.605722 36 H 6.242928 7.309317 7.307129 6.232013 4.945366 37 H 2.926790 4.257244 5.286561 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725866 9.766381 8.692753 7.427750 43 H 8.476813 9.696881 9.971562 9.082856 7.770757 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088013 5.528097 6.065095 0.000000 35 H 9.758364 8.079731 7.050438 4.189701 0.000000 36 H 8.624441 6.893187 4.890313 3.982097 5.084002 37 H 6.627243 9.743405 9.777981 5.035210 7.434779 38 H 4.584661 11.783580 11.266702 6.958254 8.471160 39 H 2.673483 14.059863 13.158226 9.092069 9.804632 40 H 2.675253 13.221502 11.231836 8.530809 7.677453 41 H 4.599849 10.745032 8.923168 6.177810 5.855931 42 H 11.072868 5.192954 2.573867 4.775424 6.225501 43 H 11.332238 4.806732 3.537304 4.764079 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584384 2.284663 0.000000 39 H 8.301330 4.713444 2.456810 0.000000 40 H 6.560950 6.321011 4.954261 4.298536 0.000000 41 H 4.160475 4.771166 4.292826 4.954337 2.479760 42 H 2.499287 7.500283 8.826194 10.684082 8.967536 43 H 3.207756 6.965532 8.488061 10.552094 9.535293 41 42 43 41 H 0.000000 42 H 6.627417 0.000000 43 H 7.165626 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894166719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553331512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000026 0.000029 -0.000020 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 926 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3177 1119. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001253 -0.000000251 0.000000099 2 9 -0.000000298 -0.000001865 -0.000000003 3 9 -0.000001106 0.000000759 -0.000000208 4 8 0.000000997 0.000000455 0.000000197 5 1 0.000001116 0.000000408 0.000000229 6 7 -0.000000215 0.000001307 -0.000000138 7 7 0.000000691 0.000000967 -0.000000024 8 7 0.000000266 0.000001230 0.000000094 9 7 0.000000088 0.000000042 0.000000025 10 7 -0.000000794 -0.000000810 -0.000000050 11 6 0.000000800 0.000000776 -0.000000015 12 6 -0.000000244 0.000001320 -0.000000065 13 6 0.000000119 0.000001368 0.000000048 14 6 0.000000152 0.000000225 -0.000000085 15 6 0.000000072 0.000000134 0.000000170 16 6 -0.000000226 -0.000000687 0.000000084 17 6 -0.000000323 -0.000001449 0.000000057 18 6 -0.000001022 -0.000000586 -0.000000147 19 6 -0.000001705 -0.000000880 -0.000000084 20 6 -0.000001131 0.000000241 -0.000000204 21 6 -0.000000044 0.000000522 -0.000000347 22 6 0.000000265 0.000000110 0.000000124 23 6 0.000001126 -0.000000492 0.000000123 24 6 0.000000492 -0.000000251 0.000000087 25 6 0.000000220 -0.000000385 0.000000013 26 6 0.000000677 -0.000000639 0.000000147 27 6 0.000000420 -0.000000794 0.000000039 28 6 -0.000000302 -0.000000548 0.000000006 29 6 -0.000000742 -0.000000369 -0.000000066 30 6 -0.000000477 -0.000000265 -0.000000045 31 6 -0.000000545 -0.000000720 -0.000000093 32 1 0.000000899 0.000000685 0.000000116 33 1 -0.000000685 0.000001654 -0.000000114 34 1 0.000000540 -0.000000796 0.000000052 35 1 -0.000001519 -0.000001557 -0.000000156 36 1 -0.000000428 0.000000769 -0.000000058 37 1 0.000001565 -0.000000713 0.000000188 38 1 0.000001152 -0.000000632 0.000000189 39 1 0.000000707 -0.000000877 0.000000098 40 1 -0.000001254 -0.000000332 -0.000000151 41 1 -0.000000803 -0.000000131 -0.000000080 42 1 -0.000000311 0.000001432 -0.000000074 43 1 0.000000558 0.000001624 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000063 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 20 103 DE= -5.87D-11 DEPred=-3.12D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00204 0.00235 0.00381 0.00825 0.00999 Eigenvalues --- 0.01358 0.01570 0.01577 0.01614 0.01824 Eigenvalues --- 0.01858 0.01939 0.02033 0.02070 0.02096 Eigenvalues --- 0.02112 0.02151 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02245 0.02275 0.02345 0.02383 Eigenvalues --- 0.02448 0.02519 0.02545 0.02607 0.02882 Eigenvalues --- 0.03018 0.03745 0.04578 0.05279 0.05453 Eigenvalues --- 0.05735 0.05868 0.06458 0.06558 0.07618 Eigenvalues --- 0.08041 0.08773 0.09247 0.10595 0.12155 Eigenvalues --- 0.12814 0.14499 0.15817 0.15891 0.15972 Eigenvalues --- 0.15999 0.16004 0.16016 0.16027 0.16132 Eigenvalues --- 0.16789 0.17316 0.18902 0.20388 0.21557 Eigenvalues --- 0.22024 0.22482 0.22690 0.22932 0.23720 Eigenvalues --- 0.23902 0.24314 0.24497 0.24609 0.24955 Eigenvalues --- 0.24995 0.25420 0.25982 0.27066 0.27809 Eigenvalues --- 0.29769 0.30252 0.31323 0.31687 0.33273 Eigenvalues --- 0.33458 0.33809 0.34357 0.34808 0.34968 Eigenvalues --- 0.35088 0.35246 0.35316 0.35384 0.35405 Eigenvalues --- 0.35429 0.35521 0.35680 0.35792 0.35994 Eigenvalues --- 0.36122 0.36607 0.37152 0.40437 0.42177 Eigenvalues --- 0.42546 0.44387 0.45800 0.46142 0.46500 Eigenvalues --- 0.47416 0.48087 0.48663 0.49725 0.50045 Eigenvalues --- 0.50426 0.51403 0.52426 0.54098 0.54227 Eigenvalues --- 0.55851 0.57104 0.57972 0.60243 0.61109 Eigenvalues --- 0.65655 0.67692 1.28466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.13195646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04230747D-03 Quartic linear search produced a step of -0.11674. Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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0.00000 0.00000 2.58369 R35 2.04099 -0.00000 -0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 -0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 -0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 -0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 -0.00000 0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 -0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 -0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 0.00000 -0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 0.00000 1.97377 A22 2.01314 0.00000 0.00000 -0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 -0.00000 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-0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.528565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669556 5.269925 7.278493 2 9 0 -1.115078 8.032203 3.889954 3 9 0 3.891428 9.710674 3.949346 4 8 0 3.114483 5.648246 4.846610 5 1 0 3.310382 5.419889 3.916271 6 7 0 5.280760 7.424252 0.936314 7 7 0 4.419035 6.009508 2.463428 8 7 0 4.982844 7.078436 3.075648 9 7 0 2.048246 7.513489 8.466231 10 7 0 -0.476376 9.384218 15.405890 11 6 0 4.621245 6.267879 1.183417 12 6 0 5.485254 7.908088 2.148359 13 6 0 4.947658 7.189116 4.523466 14 6 0 3.542158 6.942821 5.040574 15 6 0 2.431924 8.037997 4.930423 16 6 0 1.069220 7.566261 4.581816 17 6 0 0.118722 8.445178 4.213975 18 6 0 0.358919 9.865678 4.401126 19 6 0 1.646239 10.254508 4.347267 20 6 0 2.669021 9.406418 4.438412 21 6 0 3.080890 7.565693 6.292472 22 6 0 2.302073 6.892504 7.351525 23 6 0 1.021373 5.485235 8.851889 24 6 0 1.322218 6.728948 9.333541 25 6 0 0.937314 7.281650 10.646637 26 6 0 0.399016 6.469717 11.652110 27 6 0 0.031733 7.005743 12.875788 28 6 0 0.204919 8.373574 13.114541 29 6 0 0.748771 9.193467 12.120325 30 6 0 1.110762 8.647285 10.898929 31 6 0 -0.171919 8.933116 14.382037 32 1 0 4.280338 5.596835 0.408727 33 1 0 5.976171 8.836687 2.397684 34 1 0 0.844814 6.509520 4.642407 35 1 0 -0.460529 10.489152 4.752848 36 1 0 3.714617 8.343859 6.705540 37 1 0 0.453300 4.697135 9.323784 38 1 0 0.273938 5.404854 11.488649 39 1 0 -0.383046 6.370459 13.650105 40 1 0 0.883638 10.252696 12.308034 41 1 0 1.533004 9.275199 10.123536 42 1 0 5.318222 8.173752 4.796103 43 1 0 5.597741 6.424134 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978310 5.280710 0.000000 4 O 2.853944 4.948497 4.232262 0.000000 5 H 3.744240 5.139024 4.330075 0.977780 0.000000 6 N 7.609544 7.071092 4.029433 4.810131 4.096341 7 N 5.593878 6.062398 4.023052 2.740788 1.920291 8 N 5.649115 6.225546 2.980472 2.944915 2.500912 9 N 2.566653 5.587307 5.350439 4.209234 5.165102 10 N 9.358793 11.612608 12.265263 11.762234 12.730545 11 C 6.845314 6.583584 4.476140 4.009147 3.147371 12 C 6.916482 6.827367 3.005520 4.243583 3.747895 13 C 4.692485 6.153771 2.793473 2.416450 2.485865 14 C 3.363555 4.919403 2.995627 1.377117 1.907118 15 C 3.709024 3.696463 2.427038 2.486729 2.941884 16 C 3.592441 2.338147 3.600469 2.816380 3.173747 17 C 4.677455 1.340821 3.988084 4.147003 4.407685 18 C 5.578347 2.407404 3.564653 5.057501 5.358288 19 C 5.782620 3.573884 2.344135 4.860322 5.131147 20 C 5.116206 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857559 3.278438 2.401717 3.209901 22 C 1.743036 4.995830 4.694993 2.912523 3.871208 23 C 1.715247 5.972626 7.080006 4.522161 5.440970 24 C 2.544133 6.105041 6.669414 4.951028 5.917198 25 C 3.990941 7.101296 7.712370 6.406901 7.375325 26 C 4.709809 8.061322 9.057225 7.373155 8.331950 27 C 6.084836 9.116688 10.094318 8.707114 9.671473 28 C 6.770321 9.324802 9.968901 9.178870 10.147724 29 C 6.299631 8.518302 8.769760 8.430428 9.386598 30 C 4.982606 7.379595 7.560397 7.045544 8.000745 31 C 8.201849 10.572842 11.223031 10.607317 11.575898 32 H 7.356408 6.867348 5.441590 4.588754 3.643486 33 H 7.422333 7.291083 2.741836 4.934841 4.592064 34 H 3.027498 2.593439 4.473207 2.436163 2.791701 35 H 6.177093 2.685074 4.493459 6.018627 6.373151 36 H 3.736257 5.599161 3.081567 3.328980 4.061160 37 H 2.447566 6.565744 8.114239 5.294487 6.158447 38 H 4.437495 8.159197 9.405712 7.228044 8.158499 39 H 6.783936 9.927629 11.114535 9.500306 10.454306 40 H 7.123339 8.932499 8.899902 9.047125 9.983326 41 H 4.914788 6.885850 6.623626 6.595590 7.520148 42 H 5.282730 6.498345 2.261608 3.352193 3.519842 43 H 4.706723 6.984693 3.837676 2.603979 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626933 6.153010 0.000000 10 N 15.695691 14.242929 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341865 7.203071 14.611027 13 C 3.610250 2.432010 1.452469 4.904814 12.355799 14 C 4.483242 2.877788 2.440267 3.780551 11.381951 15 C 4.944235 3.761574 3.296687 3.595032 10.954721 16 C 5.571977 4.258204 4.221726 4.006240 11.083971 17 C 6.199354 5.243051 5.179137 4.761595 11.246995 18 C 6.495384 5.925306 5.559343 4.991162 11.046915 19 C 5.731902 5.408999 4.778848 4.963935 11.294070 20 C 4.797380 4.301407 3.553928 4.493537 11.409627 21 C 5.792051 4.344412 3.768661 2.407137 9.950657 22 C 7.092973 5.399509 5.050172 1.301007 8.877004 23 C 9.195569 7.254750 7.183071 2.305865 7.771760 24 C 9.309507 7.570093 7.258344 1.376535 6.867228 25 C 10.638432 8.983631 8.586471 2.458066 5.391641 26 C 11.814011 10.040131 9.743600 3.736208 4.832338 27 C 13.049079 11.342757 10.980051 4.875276 3.509521 28 C 13.227795 11.695887 11.193093 5.073892 2.595351 29 C 12.196358 10.810369 10.208179 4.226507 3.511739 30 C 10.869149 9.437172 8.868937 2.842954 4.834746 31 C 14.587523 13.102579 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182876 33 H 2.148062 3.228302 2.130206 7.348926 14.530952 34 H 5.852306 4.215806 4.461132 4.132533 11.218823 35 H 7.544664 7.008480 6.638998 5.379381 10.710202 36 H 6.048342 4.892945 4.047939 2.562487 9.713025 37 H 10.054411 8.032052 8.076297 3.348298 7.734666 38 H 11.853185 9.949977 9.785360 4.090174 5.634100 39 H 13.958139 12.179163 11.879106 5.838685 3.489160 40 H 12.516022 11.288044 10.588502 4.859940 3.492936 41 H 10.093400 8.813125 8.148613 2.473006 5.652677 42 H 3.932064 3.306639 2.066921 4.959690 12.149492 43 H 4.155090 2.788910 2.084426 5.109005 12.443517 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686843 4.132745 2.686099 1.563382 0.000000 16 C 5.084465 5.053703 3.897169 2.591246 1.483585 17 C 5.847873 5.775370 4.999210 3.828871 2.455605 18 C 6.439350 5.931815 5.313706 4.368638 2.813880 19 C 5.895237 5.007886 4.508552 3.878460 2.422869 20 C 4.925098 3.926895 3.180543 2.682215 1.473386 21 C 5.491762 4.803318 2.599233 1.472408 1.580950 22 C 6.619235 6.183606 3.883943 2.623135 2.681557 23 C 8.507471 8.410336 6.087213 4.796356 4.887140 24 C 8.804583 8.387376 6.040893 4.837710 4.725728 25 C 10.205469 9.659032 7.320153 6.190958 5.956594 26 C 11.289884 10.874742 8.486769 7.335911 7.195366 27 C 12.582511 12.067843 9.693359 8.585896 8.363927 28 C 12.895332 12.180137 9.884486 8.852861 8.488341 29 C 11.965411 11.114250 8.908442 7.936705 7.474142 30 C 10.600765 9.810966 7.582516 6.567892 6.143269 31 C 14.292706 13.517291 11.244688 10.247857 9.844503 32 H 1.080122 3.133693 4.462259 4.879610 5.460920 33 H 3.147863 1.079564 2.879459 4.061529 4.428811 34 H 5.126835 5.450684 4.160448 2.760788 2.222187 35 H 7.508955 6.985527 6.339664 5.355442 3.795521 36 H 5.968710 4.908456 2.759577 2.182833 2.211310 37 H 9.279254 9.333675 7.032231 5.738470 5.863269 38 H 11.217918 10.984762 8.575606 7.390824 7.389226 39 H 13.433977 13.003515 10.601044 9.479391 9.313302 40 H 12.393771 11.396975 9.300606 8.416589 7.856922 41 H 9.925066 9.005149 6.882760 5.942491 5.413608 42 H 4.143625 2.666275 1.086811 2.174710 2.892609 43 H 3.900788 3.178355 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640674 3.723988 4.034383 3.615490 2.644890 22 C 3.105667 4.125778 4.617409 4.556177 3.865313 23 C 4.750419 5.575508 6.279842 6.589995 6.129372 24 C 4.831562 5.532071 5.924165 6.115349 5.739775 25 C 6.072928 6.588098 6.783667 7.001608 6.786421 26 C 7.186143 7.701095 8.006930 8.321114 8.112619 27 C 8.377382 8.781033 8.950205 9.268050 9.160122 28 C 8.614300 8.901271 8.841588 9.081872 9.078203 29 C 7.718782 7.966635 7.758214 7.896308 7.921143 30 C 6.409076 6.761184 6.653660 6.767139 6.689001 31 C 9.972615 10.183911 10.038428 10.283403 10.352325 32 H 5.621796 6.317596 7.038452 6.644132 5.774740 33 H 5.519292 6.145072 6.051953 4.955745 3.927647 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375914 4.345913 3.672903 2.713333 37 H 5.576514 6.345858 7.138298 7.554682 7.138181 38 H 7.280693 7.885971 8.374912 8.740805 8.453093 39 H 9.261365 9.674543 9.915174 10.283318 10.167962 40 H 8.182042 8.328626 7.933745 7.997210 8.113861 41 H 5.817751 6.132866 5.871381 5.859791 5.798999 42 H 4.297555 5.239021 5.254836 4.244344 2.943752 43 H 4.685355 5.886936 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950552 3.764155 2.421228 30 C 5.125495 4.133104 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319298 7.334489 9.050983 9.470188 10.900881 33 H 5.016717 6.466791 8.799944 8.614404 9.790478 34 H 2.972920 3.099936 4.335904 4.720466 6.054380 35 H 4.843419 5.226947 6.636065 6.188706 6.854107 36 H 1.085254 2.125795 4.475724 3.903575 4.936998 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288757 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890042 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759440 4.155590 6.491566 6.216418 7.363216 43 H 3.069494 4.100689 6.082486 6.126103 7.404695 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246255 13.629270 12.750265 11.375227 33 H 11.061267 12.185211 12.180839 11.044580 9.796900 34 H 7.023977 8.288298 8.698345 7.945568 6.617011 35 H 8.030847 8.852040 8.650803 7.577660 6.605736 36 H 6.242930 7.309319 7.307130 6.232012 4.945366 37 H 2.926790 4.257243 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608551 9.725868 9.766381 8.692751 7.427748 43 H 8.476816 9.696884 9.971563 9.082854 7.770756 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088010 5.528098 6.065091 0.000000 35 H 9.758372 8.079726 7.050429 4.189701 0.000000 36 H 8.624442 6.893187 4.890310 3.982096 5.084008 37 H 6.627244 9.743403 9.777978 5.035206 7.434784 38 H 4.584661 11.783580 11.266703 6.958247 8.471160 39 H 2.673483 14.059862 13.158226 9.092062 9.804633 40 H 2.675253 13.221502 11.231831 8.530809 7.677469 41 H 4.599849 10.745032 8.923162 6.177812 5.855950 42 H 11.072868 5.192954 2.573868 4.775424 6.225505 43 H 11.332239 4.806731 3.537307 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584387 2.284661 0.000000 39 H 8.301333 4.713443 2.456810 0.000000 40 H 6.560948 6.321013 4.954261 4.298536 0.000000 41 H 4.160472 4.771168 4.292826 4.954337 2.479759 42 H 2.499287 7.500282 8.826198 10.684085 8.967533 43 H 3.207756 6.965530 8.488066 10.552098 9.535290 41 42 43 41 H 0.000000 42 H 6.627413 0.000000 43 H 7.165622 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893940992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553105813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2701 2500. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001197 -0.000000187 0.000000171 2 9 -0.000000367 -0.000001906 0.000000017 3 9 -0.000001169 0.000000687 -0.000000235 4 8 0.000001049 0.000000378 0.000000101 5 1 0.000001033 0.000000421 0.000000130 6 7 0.000000067 0.000001176 -0.000000100 7 7 0.000000689 0.000000980 0.000000087 8 7 0.000000128 0.000001202 -0.000000047 9 7 0.000000088 0.000000036 -0.000000050 10 7 -0.000000788 -0.000000797 -0.000000033 11 6 0.000000581 0.000000862 0.000000065 12 6 -0.000000249 0.000001348 0.000000012 13 6 0.000000183 0.000001290 -0.000000033 14 6 0.000000237 0.000000408 0.000000071 15 6 -0.000000152 0.000000069 -0.000000092 16 6 -0.000000032 -0.000000746 0.000000035 17 6 -0.000000432 -0.000001226 0.000000046 18 6 -0.000001189 -0.000001023 -0.000000096 19 6 -0.000001383 -0.000000414 -0.000000106 20 6 -0.000001038 0.000000090 -0.000000131 21 6 -0.000000009 0.000000452 -0.000000032 22 6 0.000000333 0.000000129 0.000000003 23 6 0.000001156 -0.000000497 0.000000137 24 6 0.000000462 -0.000000293 0.000000068 25 6 0.000000231 -0.000000393 0.000000078 26 6 0.000000611 -0.000000595 0.000000136 27 6 0.000000508 -0.000000572 0.000000121 28 6 -0.000000319 -0.000000570 0.000000060 29 6 -0.000000875 -0.000000469 0.000000025 30 6 -0.000000451 -0.000000244 0.000000005 31 6 -0.000000495 -0.000000834 -0.000000308 32 1 0.000000908 0.000000677 0.000000078 33 1 -0.000000691 0.000001682 -0.000000141 34 1 0.000000532 -0.000000824 0.000000029 35 1 -0.000001551 -0.000001507 -0.000000129 36 1 -0.000000414 0.000000807 -0.000000076 37 1 0.000001538 -0.000000749 0.000000228 38 1 0.000001239 -0.000000700 0.000000190 39 1 0.000000806 -0.000000892 0.000000114 40 1 -0.000001332 -0.000000325 -0.000000199 41 1 -0.000000875 -0.000000097 -0.000000149 42 1 -0.000000337 0.000001506 -0.000000096 43 1 0.000000569 0.000001659 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000076 Search for a local minimum. Step number 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 20 104 DE= 1.55D-11 DEPred=-4.53D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00141 0.00232 0.00289 0.00859 0.00990 Eigenvalues --- 0.01353 0.01565 0.01571 0.01607 0.01824 Eigenvalues --- 0.01859 0.01939 0.02029 0.02070 0.02096 Eigenvalues --- 0.02112 0.02151 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02246 0.02264 0.02346 0.02383 Eigenvalues --- 0.02453 0.02518 0.02547 0.02605 0.02902 Eigenvalues --- 0.03005 0.03783 0.04537 0.05323 0.05449 Eigenvalues --- 0.05739 0.05866 0.06458 0.06549 0.07605 Eigenvalues --- 0.08047 0.08799 0.09248 0.10544 0.12157 Eigenvalues --- 0.12821 0.14553 0.15820 0.15890 0.15972 Eigenvalues --- 0.16000 0.16004 0.16015 0.16025 0.16131 Eigenvalues --- 0.16788 0.17314 0.18889 0.20435 0.21576 Eigenvalues --- 0.22023 0.22488 0.22709 0.22929 0.23733 Eigenvalues --- 0.23901 0.24323 0.24494 0.24617 0.24954 Eigenvalues --- 0.25003 0.25491 0.25986 0.27139 0.27795 Eigenvalues --- 0.29724 0.30222 0.31315 0.31701 0.33271 Eigenvalues --- 0.33501 0.33796 0.34350 0.34804 0.34970 Eigenvalues --- 0.35088 0.35244 0.35313 0.35381 0.35405 Eigenvalues --- 0.35428 0.35520 0.35680 0.35792 0.35998 Eigenvalues --- 0.36144 0.36627 0.37140 0.40444 0.42166 Eigenvalues --- 0.42545 0.44421 0.45799 0.46121 0.46508 Eigenvalues --- 0.47432 0.48089 0.48587 0.49790 0.50120 Eigenvalues --- 0.50476 0.51469 0.52437 0.54138 0.54221 Eigenvalues --- 0.56095 0.57172 0.58027 0.60254 0.61333 Eigenvalues --- 0.65920 0.68050 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.43266720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40139 0.59861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 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-0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.738605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669552 5.269927 7.278491 2 9 0 -1.115086 8.032210 3.889964 3 9 0 3.891420 9.710670 3.949326 4 8 0 3.114481 5.648247 4.846609 5 1 0 3.310377 5.419890 3.916270 6 7 0 5.280781 7.424242 0.936317 7 7 0 4.419032 6.009510 2.463428 8 7 0 4.982847 7.078435 3.075649 9 7 0 2.048241 7.513491 8.466228 10 7 0 -0.476371 9.384215 15.405891 11 6 0 4.621253 6.267876 1.183418 12 6 0 5.485270 7.908080 2.148362 13 6 0 4.947656 7.189118 4.523467 14 6 0 3.542155 6.942822 5.040572 15 6 0 2.431921 8.037996 4.930418 16 6 0 1.069216 7.566263 4.581812 17 6 0 0.118717 8.445182 4.213981 18 6 0 0.358916 9.865681 4.401139 19 6 0 1.646236 10.254509 4.347273 20 6 0 2.669018 9.406418 4.438406 21 6 0 3.080885 7.565695 6.292469 22 6 0 2.302068 6.892507 7.351522 23 6 0 1.021371 5.485236 8.851887 24 6 0 1.322216 6.728949 9.333539 25 6 0 0.937313 7.281651 10.646636 26 6 0 0.399022 6.469715 11.652111 27 6 0 0.031742 7.005740 12.875790 28 6 0 0.204921 8.373573 13.114541 29 6 0 0.748765 9.193468 12.120322 30 6 0 1.110755 8.647286 10.898926 31 6 0 -0.171916 8.933114 14.382037 32 1 0 4.280346 5.596833 0.408728 33 1 0 5.976194 8.836675 2.397687 34 1 0 0.844810 6.509520 4.642398 35 1 0 -0.460528 10.489155 4.752870 36 1 0 3.714610 8.343862 6.705537 37 1 0 0.453301 4.697135 9.323783 38 1 0 0.273949 5.404852 11.488651 39 1 0 -0.383031 6.370455 13.650109 40 1 0 0.883627 10.252698 12.308030 41 1 0 1.532991 9.275203 10.123531 42 1 0 5.318217 8.173756 4.796102 43 1 0 5.597739 6.424138 4.956775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183293 0.000000 3 F 5.978314 5.280706 0.000000 4 O 2.853944 4.948503 4.232261 0.000000 5 H 3.744239 5.139030 4.330069 0.977780 0.000000 6 N 7.609548 7.071122 4.029430 4.810135 4.096344 7 N 5.593876 6.062407 4.023040 2.740787 1.920290 8 N 5.649115 6.225558 2.980468 2.944916 2.500913 9 N 2.566653 5.587298 5.350449 4.209234 5.165102 10 N 9.358792 11.612599 12.265279 11.762233 12.730544 11 C 6.845316 6.583604 4.476129 4.009148 3.147372 12 C 6.916486 6.827392 3.005522 4.243586 3.747898 13 C 4.692485 6.153776 2.793474 2.416450 2.485867 14 C 3.363555 4.919405 2.995628 1.377117 1.907117 15 C 3.709024 3.696463 2.427038 2.486727 2.941880 16 C 3.592442 2.338148 3.600466 2.816383 3.173746 17 C 4.677452 1.340821 3.988081 4.147007 4.407689 18 C 5.578340 2.407405 3.564652 5.057502 5.358290 19 C 5.782615 3.573883 2.344135 4.860322 5.131146 20 C 5.116207 4.063087 1.351309 3.806431 4.071409 21 C 2.869609 4.857555 3.278445 2.401717 3.209901 22 C 1.743036 4.995823 4.695000 2.912522 3.871207 23 C 1.715247 5.972622 7.080013 4.522161 5.440969 24 C 2.544132 6.105034 6.669424 4.951027 5.917198 25 C 3.990941 7.101288 7.712382 6.406901 7.375325 26 C 4.709808 8.061318 9.057236 7.373154 8.331949 27 C 6.084836 9.116684 10.094331 8.707113 9.671472 28 C 6.770321 9.324793 9.968915 9.178869 10.147723 29 C 6.299631 8.518290 8.769775 8.430428 9.386598 30 C 4.982606 7.379582 7.560411 7.045545 8.000745 31 C 8.201848 10.572833 11.223046 10.607316 11.575898 32 H 7.356409 6.867368 5.441577 4.588755 3.643487 33 H 7.422338 7.291111 2.741849 4.934845 4.592068 34 H 3.027503 2.593440 4.473203 2.436166 2.791699 35 H 6.177082 2.685076 4.493459 6.018627 6.373152 36 H 3.736257 5.599155 3.081578 3.328980 4.061161 37 H 2.447566 6.565741 8.114246 5.294487 6.158447 38 H 4.437495 8.159196 9.405721 7.228042 8.158498 39 H 6.783935 9.927627 11.114547 9.500305 10.454304 40 H 7.123338 8.932484 8.899918 9.047126 9.983326 41 H 4.914788 6.885834 6.623641 6.595591 7.520148 42 H 5.282730 6.498346 2.261611 3.352193 3.519844 43 H 4.706721 6.984698 3.837678 2.603981 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626931 6.153010 0.000000 10 N 15.695696 14.242926 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426473 12 C 1.320973 2.200158 1.341864 7.203076 14.611031 13 C 3.610250 2.432011 1.452469 4.904813 12.355795 14 C 4.483246 2.877786 2.440268 3.780551 11.381951 15 C 4.944243 3.761569 3.296687 3.595034 10.954726 16 C 5.571991 4.258203 4.221731 4.006241 11.083974 17 C 6.199379 5.243056 5.179147 4.761588 11.246989 18 C 6.495411 5.925311 5.559352 4.991149 11.046904 19 C 5.731923 5.409000 4.778854 4.963928 11.294066 20 C 4.797390 4.301403 3.553929 4.493538 11.409632 21 C 5.792056 4.344410 3.768662 2.407137 9.950657 22 C 7.092977 5.399507 5.050172 1.301007 8.877004 23 C 9.195574 7.254748 7.183071 2.305866 7.771759 24 C 9.309512 7.570091 7.258343 1.376535 6.867228 25 C 10.638437 8.983629 8.586471 2.458066 5.391641 26 C 11.814015 10.040128 9.743598 3.736207 4.832338 27 C 13.049083 11.342754 10.980050 4.875276 3.509521 28 C 13.227801 11.695885 11.193092 5.073892 2.595351 29 C 12.196365 10.810368 10.208180 4.226507 3.511738 30 C 10.869155 9.437170 8.868938 2.842955 4.834746 31 C 14.587529 13.102576 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228302 2.130206 7.348933 14.530959 34 H 5.852315 4.215802 4.461134 4.132539 11.218831 35 H 7.544693 7.008485 6.639007 5.379361 10.710183 36 H 6.048346 4.892943 4.047940 2.562486 9.713024 37 H 10.054416 8.032050 8.076297 3.348298 7.734665 38 H 11.853188 9.949973 9.785357 4.090173 5.634100 39 H 13.958143 12.179159 11.879103 5.838685 3.489160 40 H 12.516029 11.288043 10.588504 4.859941 3.492936 41 H 10.093408 8.813124 8.148616 2.473007 5.652676 42 H 3.932063 3.306639 2.066921 4.959689 12.149489 43 H 4.155088 2.788914 2.084426 5.109001 12.443509 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615563 1.517726 0.000000 15 C 4.686843 4.132753 2.686098 1.563380 0.000000 16 C 5.084472 5.053716 3.897170 2.591248 1.483585 17 C 5.847888 5.775392 4.999213 3.828872 2.455605 18 C 6.439366 5.931838 5.313707 4.368636 2.813879 19 C 5.895247 5.007905 4.508551 3.878458 2.422867 20 C 4.925100 3.926906 3.180541 2.682214 1.473387 21 C 5.491763 4.803323 2.599232 1.472408 1.580951 22 C 6.619236 6.183610 3.883942 2.623135 2.681558 23 C 8.507473 8.410340 6.087212 4.796356 4.887143 24 C 8.804584 8.387380 6.040891 4.837710 4.725730 25 C 10.205471 9.659036 7.320151 6.190958 5.956598 26 C 11.289885 10.874744 8.486765 7.335910 7.195370 27 C 12.582512 12.067845 9.693355 8.585895 8.363931 28 C 12.895333 12.180141 9.884483 8.852861 8.488346 29 C 11.965413 11.114257 8.908441 7.936706 7.474146 30 C 10.600768 9.810972 7.582515 6.567893 6.143273 31 C 14.292708 13.517295 11.244685 10.247857 9.844507 32 H 1.080122 3.133693 4.462259 4.879610 5.460919 33 H 3.147863 1.079565 2.879458 4.061535 4.428824 34 H 5.126837 5.450693 4.160450 2.760790 2.222188 35 H 7.508973 6.985551 6.339663 5.355438 3.795519 36 H 5.968711 4.908461 2.759577 2.182834 2.211310 37 H 9.279256 9.333679 7.032229 5.738470 5.863272 38 H 11.217918 10.984763 8.575600 7.390822 7.389230 39 H 13.433978 13.003516 10.601039 9.479389 9.313306 40 H 12.393774 11.396983 9.300606 8.416591 7.856926 41 H 9.925069 9.005157 6.882761 5.942492 5.413611 42 H 4.143624 2.666275 1.086811 2.174709 2.892607 43 H 3.900790 3.178351 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723983 4.034375 3.615484 2.644890 22 C 3.105667 4.125771 4.617398 4.556170 3.865313 23 C 4.750422 5.575504 6.279834 6.589991 6.129374 24 C 4.831564 5.532064 5.924154 6.115342 5.739777 25 C 6.072931 6.588092 6.783656 7.001602 6.786424 26 C 7.186147 7.701092 8.006922 8.321110 8.112623 27 C 8.377386 8.781030 8.950196 9.268047 9.160127 28 C 8.614303 8.901265 8.841576 9.081866 9.078208 29 C 7.718784 7.966626 7.758199 7.896301 7.921147 30 C 6.409077 6.761174 6.653644 6.767131 6.689005 31 C 9.972618 10.183905 10.038416 10.283398 10.352330 32 H 5.621800 6.317610 7.038467 6.644141 5.774740 33 H 5.519310 6.145098 6.051982 4.955771 3.927665 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375907 4.345902 3.672894 2.713332 37 H 5.576517 6.345856 7.138292 7.554678 7.138184 38 H 7.280699 7.885970 8.374906 8.740803 8.453097 39 H 9.261371 9.674542 9.915167 10.283315 10.167967 40 H 8.182043 8.328615 7.933728 7.997202 8.113865 41 H 5.817750 6.132853 5.871362 5.859780 5.799002 42 H 4.297555 5.239021 5.254833 4.244340 2.943749 43 H 4.685357 5.886939 6.292711 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232132 32 H 6.319298 7.334490 9.050984 9.470189 10.900882 33 H 5.016725 6.466798 8.799950 8.614410 9.790484 34 H 2.972923 3.099941 4.335912 4.720473 6.054388 35 H 4.843407 5.226931 6.636052 6.188688 6.854088 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735339 4.030221 2.674308 2.145395 42 H 2.759439 4.155589 6.491565 6.216416 7.363213 43 H 3.069493 4.100687 6.082482 6.126098 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926453 13.246256 13.629272 12.750266 11.375229 33 H 11.061271 12.185215 12.180846 11.044589 9.796909 34 H 7.023987 8.288308 8.698353 7.945574 6.617017 35 H 8.030832 8.852024 8.650783 7.577635 6.605711 36 H 6.242928 7.309317 7.307129 6.232012 4.945366 37 H 2.926790 4.257243 5.286561 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725864 9.766378 8.692750 7.427747 43 H 8.476808 9.696875 9.971556 9.082850 7.770752 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.088018 5.528098 6.065104 0.000000 35 H 9.758352 8.079744 7.050459 4.189702 0.000000 36 H 8.624440 6.893187 4.890316 3.982098 5.083992 37 H 6.627243 9.743405 9.777983 5.035215 7.434772 38 H 4.584661 11.783580 11.266704 6.958258 8.471148 39 H 2.673483 14.059863 13.158229 9.092073 9.804619 40 H 2.675253 13.221504 11.231841 8.530815 7.677442 41 H 4.599849 10.745034 8.923173 6.177816 5.855920 42 H 11.072865 5.192953 2.573867 4.775424 6.225499 43 H 11.332231 4.806734 3.537300 4.764081 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584384 2.284662 0.000000 39 H 8.301330 4.713443 2.456810 0.000000 40 H 6.560949 6.321012 4.954261 4.298536 0.000000 41 H 4.160474 4.771167 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826193 10.684080 8.967533 43 H 3.207754 6.965526 8.488056 10.552088 9.535286 41 42 43 41 H 0.000000 42 H 6.627414 0.000000 43 H 7.165621 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892429488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551594327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3210 3167. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1936 35. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001247 -0.000000253 0.000000114 2 9 -0.000000242 -0.000001861 0.000000025 3 9 -0.000001208 0.000000741 -0.000000151 4 8 0.000000981 0.000000377 0.000000204 5 1 0.000001109 0.000000393 0.000000073 6 7 -0.000000174 0.000001292 0.000000013 7 7 0.000000771 0.000000890 0.000000026 8 7 0.000000165 0.000001231 0.000000037 9 7 0.000000067 -0.000000023 0.000000017 10 7 -0.000000777 -0.000000825 -0.000000092 11 6 0.000000728 0.000000867 0.000000040 12 6 -0.000000232 0.000001313 -0.000000162 13 6 0.000000225 0.000001291 -0.000000058 14 6 0.000000245 0.000000351 -0.000000035 15 6 -0.000000087 0.000000195 0.000000007 16 6 -0.000000128 -0.000000707 0.000000105 17 6 -0.000000533 -0.000001299 0.000000013 18 6 -0.000001318 -0.000001070 -0.000000152 19 6 -0.000001262 -0.000000501 -0.000000141 20 6 -0.000000982 0.000000156 -0.000000179 21 6 -0.000000050 0.000000455 -0.000000131 22 6 0.000000240 0.000000120 0.000000142 23 6 0.000001140 -0.000000398 0.000000116 24 6 0.000000503 -0.000000260 0.000000072 25 6 0.000000246 -0.000000369 0.000000004 26 6 0.000000656 -0.000000570 0.000000079 27 6 0.000000398 -0.000000815 0.000000039 28 6 -0.000000286 -0.000000642 -0.000000056 29 6 -0.000000685 -0.000000357 -0.000000165 30 6 -0.000000453 -0.000000333 -0.000000056 31 6 -0.000000625 -0.000000636 0.000000117 32 1 0.000000896 0.000000672 0.000000089 33 1 -0.000000735 0.000001675 -0.000000126 34 1 0.000000522 -0.000000860 0.000000107 35 1 -0.000001563 -0.000001483 -0.000000167 36 1 -0.000000365 0.000000798 -0.000000066 37 1 0.000001530 -0.000000731 0.000000197 38 1 0.000001185 -0.000000677 0.000000194 39 1 0.000000733 -0.000000880 0.000000139 40 1 -0.000001287 -0.000000282 -0.000000138 41 1 -0.000000834 -0.000000118 -0.000000090 42 1 -0.000000330 0.000001509 -0.000000066 43 1 0.000000567 0.000001623 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001861 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000042 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 20 105 DE= -2.82D-11 DEPred=-1.74D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00158 0.00226 0.00356 0.00808 0.01015 Eigenvalues --- 0.01349 0.01563 0.01574 0.01613 0.01824 Eigenvalues --- 0.01859 0.01939 0.02019 0.02069 0.02095 Eigenvalues --- 0.02112 0.02151 0.02164 0.02196 0.02210 Eigenvalues --- 0.02212 0.02246 0.02271 0.02345 0.02375 Eigenvalues --- 0.02446 0.02517 0.02547 0.02600 0.02884 Eigenvalues --- 0.03010 0.03783 0.04543 0.05321 0.05458 Eigenvalues --- 0.05742 0.05880 0.06458 0.06546 0.07643 Eigenvalues --- 0.08046 0.08788 0.09248 0.10589 0.12173 Eigenvalues --- 0.12799 0.14527 0.15800 0.15880 0.15972 Eigenvalues --- 0.15999 0.16004 0.16016 0.16025 0.16130 Eigenvalues --- 0.16802 0.17312 0.18848 0.20374 0.21596 Eigenvalues --- 0.22021 0.22498 0.22687 0.22915 0.23736 Eigenvalues --- 0.23889 0.24299 0.24505 0.24607 0.24955 Eigenvalues --- 0.25007 0.25491 0.25986 0.27143 0.27814 Eigenvalues --- 0.29710 0.30232 0.31329 0.31703 0.33244 Eigenvalues --- 0.33525 0.33768 0.34345 0.34790 0.34971 Eigenvalues --- 0.35088 0.35244 0.35315 0.35382 0.35405 Eigenvalues --- 0.35428 0.35522 0.35677 0.35791 0.35998 Eigenvalues --- 0.36155 0.36615 0.37133 0.40402 0.42184 Eigenvalues --- 0.42545 0.44188 0.45797 0.46076 0.46494 Eigenvalues --- 0.47347 0.48100 0.48612 0.49777 0.50127 Eigenvalues --- 0.50467 0.51422 0.52450 0.54149 0.54236 Eigenvalues --- 0.56026 0.57193 0.58098 0.60243 0.61551 Eigenvalues --- 0.66105 0.68220 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.98631642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57551514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 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2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 0.00000 0.00000 -0.00000 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-0.00723 D96 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000014 0.000004 NO Predicted change in Energy=-5.344293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669563 5.269926 7.278492 2 9 0 -1.115087 8.032203 3.889973 3 9 0 3.891416 9.710675 3.949326 4 8 0 3.114486 5.648249 4.846610 5 1 0 3.310388 5.419889 3.916273 6 7 0 5.280765 7.424242 0.936312 7 7 0 4.419044 6.009502 2.463431 8 7 0 4.982847 7.078436 3.075647 9 7 0 2.048244 7.513492 8.466228 10 7 0 -0.476376 9.384216 15.405889 11 6 0 4.621256 6.267868 1.183420 12 6 0 5.485253 7.908086 2.148355 13 6 0 4.947658 7.189123 4.523465 14 6 0 3.542158 6.942824 5.040572 15 6 0 2.431923 8.037998 4.930420 16 6 0 1.069217 7.566262 4.581819 17 6 0 0.118715 8.445178 4.213987 18 6 0 0.358912 9.865678 4.401140 19 6 0 1.646232 10.254508 4.347272 20 6 0 2.669015 9.406420 4.438406 21 6 0 3.080889 7.565698 6.292469 22 6 0 2.302073 6.892508 7.351523 23 6 0 1.021379 5.485234 8.851887 24 6 0 1.322219 6.728948 9.333538 25 6 0 0.937314 7.281650 10.646635 26 6 0 0.399001 6.469719 11.652102 27 6 0 0.031719 7.005745 12.875780 28 6 0 0.204919 8.373573 13.114539 29 6 0 0.748784 9.193463 12.120329 30 6 0 1.110776 8.647282 10.898933 31 6 0 -0.171919 8.933114 14.382036 32 1 0 4.280354 5.596818 0.408732 33 1 0 5.976165 8.836689 2.397677 34 1 0 0.844813 6.509519 4.642408 35 1 0 -0.460533 10.489151 4.752870 36 1 0 3.714615 8.343865 6.705537 37 1 0 0.453311 4.697131 9.323783 38 1 0 0.273910 5.404859 11.488636 39 1 0 -0.383071 6.370462 13.650093 40 1 0 0.883662 10.252691 12.308043 41 1 0 1.533028 9.275195 10.123544 42 1 0 5.318217 8.173762 4.796098 43 1 0 5.597744 6.424145 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853941 4.948503 4.232263 0.000000 5 H 3.744237 5.139037 4.330073 0.977780 0.000000 6 N 7.609540 7.071114 4.029431 4.810130 4.096338 7 N 5.593874 6.062421 4.023053 2.740788 1.920289 8 N 5.649112 6.225559 2.980472 2.944914 2.500910 9 N 2.566653 5.587292 5.350449 4.209233 5.165102 10 N 9.358794 11.612589 12.265277 11.762232 12.730544 11 C 6.845311 6.583611 4.476140 4.009145 3.147368 12 C 6.916479 6.827381 3.005518 4.243581 3.747892 13 C 4.692483 6.153776 2.793476 2.416450 2.485865 14 C 3.363553 4.919405 2.995630 1.377117 1.907118 15 C 3.709024 3.696463 2.427039 2.486729 2.941886 16 C 3.592439 2.338148 3.600468 2.816384 3.173754 17 C 4.677450 1.340821 3.988083 4.147007 4.407695 18 C 5.578341 2.407405 3.564653 5.057504 5.358297 19 C 5.782616 3.573883 2.344135 4.860323 5.131152 20 C 5.116207 4.063087 1.351309 3.806432 4.071414 21 C 2.869608 4.857554 3.278445 2.401717 3.209902 22 C 1.743036 4.995820 4.695000 2.912522 3.871207 23 C 1.715247 5.972615 7.080012 4.522158 5.440967 24 C 2.544133 6.105026 6.669424 4.951026 5.917197 25 C 3.990941 7.101278 7.712382 6.406900 7.375324 26 C 4.709809 8.061294 9.057236 7.373154 8.331949 27 C 6.084836 9.116661 10.094330 8.707113 9.671472 28 C 6.770322 9.324783 9.968914 9.178868 10.147723 29 C 6.299632 8.518292 8.769774 8.430426 9.386598 30 C 4.982607 7.379587 7.560410 7.045542 8.000744 31 C 8.201850 10.572823 11.223045 10.607315 11.575898 32 H 7.356404 6.867381 5.441590 4.588753 3.643484 33 H 7.422330 7.291091 2.741833 4.934839 4.592062 34 H 3.027498 2.593440 4.473204 2.436166 2.791707 35 H 6.177085 2.685075 4.493459 6.018629 6.373159 36 H 3.736257 5.599156 3.081579 3.328980 4.061161 37 H 2.447565 6.565734 8.114245 5.294483 6.158444 38 H 4.437495 8.159162 9.405722 7.228044 8.158499 39 H 6.783936 9.927596 11.114546 9.500305 10.454304 40 H 7.123339 8.932495 8.899916 9.047123 9.983325 41 H 4.914789 6.885852 6.623640 6.595588 7.520147 42 H 5.282729 6.498345 2.261611 3.352193 3.519842 43 H 4.706719 6.984698 3.837679 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626934 6.153010 0.000000 10 N 15.695694 14.242930 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203073 14.611029 13 C 3.610250 2.432010 1.452469 4.904814 12.355797 14 C 4.483243 2.877790 2.440267 3.780551 11.381951 15 C 4.944239 3.761580 3.296689 3.595032 10.954723 16 C 5.571986 4.258217 4.221732 4.006234 11.083966 17 C 6.199373 5.243071 5.179148 4.761583 11.246982 18 C 6.495405 5.925325 5.559354 4.991148 11.046900 19 C 5.731918 5.409013 4.778856 4.963928 11.294064 20 C 4.797387 4.301415 3.553932 4.493538 11.409630 21 C 5.792053 4.344414 3.768661 2.407138 9.950657 22 C 7.092973 5.399509 5.050171 1.301007 8.877004 23 C 9.195567 7.254747 7.183068 2.305865 7.771761 24 C 9.309508 7.570093 7.258343 1.376535 6.867229 25 C 10.638433 8.983631 8.586471 2.458066 5.391642 26 C 11.814012 10.040130 9.743601 3.736209 4.832338 27 C 13.049081 11.342756 10.980053 4.875277 3.509521 28 C 13.227799 11.695887 11.193093 5.073892 2.595351 29 C 12.196361 10.810370 10.208178 4.226506 3.511739 30 C 10.869151 9.437172 8.868935 2.842952 4.834747 31 C 14.587527 13.102579 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182879 33 H 2.148062 3.228302 2.130206 7.348928 14.530956 34 H 5.852310 4.215814 4.461136 4.132531 11.218821 35 H 7.544686 7.008499 6.639009 5.379362 10.710179 36 H 6.048345 4.892947 4.047940 2.562488 9.713026 37 H 10.054408 8.032047 8.076293 3.348298 7.734668 38 H 11.853187 9.949977 9.785363 4.090177 5.634100 39 H 13.958141 12.179162 11.879108 5.838687 3.489160 40 H 12.516025 11.288044 10.588500 4.859938 3.492937 41 H 10.093404 8.813125 8.148611 2.473002 5.652677 42 H 3.932064 3.306639 2.066921 4.959691 12.149493 43 H 4.155090 2.788909 2.084426 5.109002 12.443511 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615559 1.517726 0.000000 15 C 4.686849 4.132746 2.686098 1.563381 0.000000 16 C 5.084479 5.053708 3.897171 2.591248 1.483585 17 C 5.847896 5.775382 4.999213 3.828873 2.455606 18 C 6.439374 5.931828 5.313708 4.368638 2.813880 19 C 5.895255 5.007896 4.508552 3.878459 2.422868 20 C 4.925108 3.926899 3.180543 2.682216 1.473387 21 C 5.491764 4.803319 2.599232 1.472408 1.580950 22 C 6.619235 6.183606 3.883942 2.623135 2.681557 23 C 8.507468 8.410334 6.087211 4.796355 4.887140 24 C 8.804582 8.387376 6.040892 4.837710 4.725728 25 C 10.205470 9.659033 7.320152 6.190958 5.956595 26 C 11.289884 10.874744 8.486771 7.335911 7.195365 27 C 12.582511 12.067845 9.693361 8.585897 8.363927 28 C 12.895334 12.180139 9.884485 8.852861 8.488343 29 C 11.965414 11.114252 8.908438 7.936704 7.474145 30 C 10.600768 9.810967 7.582512 6.567891 6.143273 31 C 14.292709 13.517293 11.244687 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879611 5.460927 33 H 3.147863 1.079564 2.879458 4.061528 4.428809 34 H 5.126842 5.450686 4.160450 2.760789 2.222188 35 H 7.508981 6.985540 6.339664 5.355440 3.795521 36 H 5.968713 4.908458 2.759576 2.182834 2.211310 37 H 9.279250 9.333672 7.032227 5.738467 5.863270 38 H 11.217918 10.984766 8.575612 7.390826 7.389224 39 H 13.433977 13.003518 10.601047 9.479392 9.313300 40 H 12.393775 11.396976 9.300600 8.416588 7.856926 41 H 9.925069 9.005149 6.882753 5.942488 5.413613 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723983 4.034376 3.615485 2.644891 22 C 3.105662 4.125768 4.617399 4.556171 3.865313 23 C 4.750416 5.575499 6.279833 6.589990 6.129373 24 C 4.831557 5.532058 5.924152 6.115342 5.739776 25 C 6.072923 6.588084 6.783653 7.001601 6.786423 26 C 7.186133 7.701075 8.006909 8.321103 8.112619 27 C 8.377373 8.781013 8.950184 9.268040 9.160123 28 C 8.614295 8.901257 8.841573 9.081865 9.078206 29 C 7.718782 7.966628 7.758205 7.896306 7.921147 30 C 6.409076 6.761178 6.653653 6.767137 6.689006 31 C 9.972610 10.183897 10.038412 10.283396 10.352328 32 H 5.621812 6.317623 7.038480 6.644154 5.774751 33 H 5.519294 6.145078 6.051960 4.955750 3.927647 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345906 3.672898 2.713334 37 H 5.576511 6.345851 7.138291 7.554678 7.138182 38 H 7.280680 7.885946 8.374887 8.740792 8.453092 39 H 9.261353 9.674519 9.915150 10.283305 10.167961 40 H 8.182045 8.328624 7.933741 7.997211 8.113867 41 H 5.817757 6.132868 5.871382 5.859794 5.799007 42 H 4.297554 5.239020 5.254833 4.244340 2.943749 43 H 4.685358 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276742 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518026 4.950554 3.764155 2.421228 30 C 5.125494 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319301 7.334490 9.050980 9.470187 10.900882 33 H 5.016717 6.466791 8.799943 8.614405 9.790479 34 H 2.972920 3.099934 4.335903 4.720463 6.054378 35 H 4.843410 5.226933 6.636052 6.188687 6.854086 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945133 6.153845 5.890044 4.632145 3.404443 41 H 4.471621 3.735336 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216418 7.363217 43 H 3.069492 4.100687 6.082481 6.126099 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246254 13.629272 12.750268 11.375230 33 H 11.061270 12.185214 12.180842 11.044581 9.796900 34 H 7.023970 8.288292 8.698343 7.945570 6.617014 35 H 8.030818 8.852011 8.650780 7.577645 6.605723 36 H 6.242934 7.309322 7.307131 6.232010 4.945363 37 H 2.926788 4.257243 5.286564 5.303299 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608556 9.725872 9.766381 8.692748 7.427744 43 H 8.476817 9.696884 9.971558 9.082844 7.770745 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088008 5.528108 6.065090 0.000000 35 H 9.758349 8.079757 7.050437 4.189702 0.000000 36 H 8.624442 6.893190 4.890311 3.982096 5.083996 37 H 6.627246 9.743399 9.777975 5.035206 7.434773 38 H 4.584661 11.783578 11.266708 6.958236 8.471126 39 H 2.673483 14.059861 13.158231 9.092053 9.804599 40 H 2.675254 13.221507 11.231830 8.530815 7.677461 41 H 4.599849 10.745038 8.923160 6.177820 5.855947 42 H 11.072868 5.192954 2.573867 4.775423 6.225500 43 H 11.332233 4.806731 3.537308 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584394 2.284656 0.000000 39 H 8.301338 4.713441 2.456809 0.000000 40 H 6.560944 6.321017 4.954261 4.298536 0.000000 41 H 4.160466 4.771171 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826207 10.684091 8.967527 43 H 3.207752 6.965525 8.488073 10.552101 9.535276 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165607 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893815055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552979922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000014 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2012 737. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2107 1843. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001211 -0.000000137 0.000000212 2 9 -0.000000399 -0.000001930 0.000000010 3 9 -0.000001012 0.000000728 -0.000000229 4 8 0.000000958 0.000000461 0.000000186 5 1 0.000001078 0.000000371 0.000000032 6 7 0.000000053 0.000001168 0.000000117 7 7 0.000000620 0.000000787 0.000000092 8 7 0.000000316 0.000001236 -0.000000085 9 7 0.000000120 0.000000071 -0.000000002 10 7 -0.000000768 -0.000000819 -0.000000099 11 6 0.000000520 0.000000949 -0.000000067 12 6 -0.000000202 0.000001513 -0.000000113 13 6 0.000000048 0.000001284 0.000000096 14 6 0.000000291 0.000000666 0.000000023 15 6 -0.000000423 -0.000000106 -0.000000060 16 6 0.000000074 -0.000000776 -0.000000036 17 6 -0.000000301 -0.000001107 -0.000000020 18 6 -0.000001155 -0.000001122 -0.000000107 19 6 -0.000001559 -0.000000414 -0.000000137 20 6 -0.000001109 0.000000017 -0.000000050 21 6 0.000000015 0.000000418 0.000000053 22 6 0.000000443 0.000000038 -0.000000104 23 6 0.000001084 -0.000000496 0.000000183 24 6 0.000000442 -0.000000328 0.000000105 25 6 0.000000209 -0.000000403 0.000000071 26 6 0.000000667 -0.000000598 0.000000129 27 6 0.000000426 -0.000000682 0.000000066 28 6 -0.000000283 -0.000000600 -0.000000051 29 6 -0.000000773 -0.000000430 -0.000000081 30 6 -0.000000515 -0.000000240 -0.000000030 31 6 -0.000000581 -0.000000721 -0.000000027 32 1 0.000000926 0.000000658 0.000000101 33 1 -0.000000712 0.000001624 -0.000000177 34 1 0.000000522 -0.000000772 0.000000086 35 1 -0.000001512 -0.000001499 -0.000000148 36 1 -0.000000393 0.000000775 -0.000000070 37 1 0.000001521 -0.000000731 0.000000232 38 1 0.000001246 -0.000000702 0.000000170 39 1 0.000000776 -0.000000886 0.000000146 40 1 -0.000001309 -0.000000302 -0.000000159 41 1 -0.000000828 -0.000000099 -0.000000120 42 1 -0.000000328 0.000001489 -0.000000117 43 1 0.000000596 0.000001648 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000052 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 20 106 DE= 4.09D-12 DEPred=-5.34D-12 R=-7.66D-01 Trust test=-7.66D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00146 0.00221 0.00300 0.00850 0.00997 Eigenvalues --- 0.01347 0.01564 0.01575 0.01606 0.01824 Eigenvalues --- 0.01860 0.01939 0.02037 0.02071 0.02097 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02246 0.02265 0.02346 0.02378 Eigenvalues --- 0.02453 0.02517 0.02549 0.02605 0.02885 Eigenvalues --- 0.02999 0.03788 0.04551 0.05325 0.05457 Eigenvalues --- 0.05737 0.05873 0.06462 0.06554 0.07652 Eigenvalues --- 0.08037 0.08812 0.09249 0.10584 0.12121 Eigenvalues --- 0.12820 0.14526 0.15817 0.15892 0.15972 Eigenvalues --- 0.16000 0.16004 0.16016 0.16026 0.16131 Eigenvalues --- 0.16803 0.17316 0.18884 0.20387 0.21570 Eigenvalues --- 0.22022 0.22498 0.22706 0.22925 0.23732 Eigenvalues --- 0.23886 0.24352 0.24507 0.24616 0.24957 Eigenvalues --- 0.25003 0.25474 0.25985 0.27111 0.27837 Eigenvalues --- 0.29726 0.30258 0.31336 0.31720 0.33259 Eigenvalues --- 0.33503 0.33780 0.34347 0.34798 0.34962 Eigenvalues --- 0.35088 0.35245 0.35316 0.35381 0.35405 Eigenvalues --- 0.35428 0.35520 0.35678 0.35792 0.36001 Eigenvalues --- 0.36166 0.36608 0.37135 0.40339 0.42165 Eigenvalues --- 0.42545 0.44304 0.45805 0.46140 0.46502 Eigenvalues --- 0.47385 0.48109 0.48605 0.49799 0.50182 Eigenvalues --- 0.50493 0.51447 0.52451 0.54180 0.54225 Eigenvalues --- 0.56320 0.57212 0.58044 0.60275 0.61708 Eigenvalues --- 0.66208 0.68429 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.03377939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25216 0.74784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 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-0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000011 0.000004 NO Predicted change in Energy=-1.431694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669555 5.269927 7.278491 2 9 0 -1.115083 8.032210 3.889962 3 9 0 3.891424 9.710673 3.949333 4 8 0 3.114482 5.648248 4.846609 5 1 0 3.310382 5.419889 3.916271 6 7 0 5.280767 7.424244 0.936315 7 7 0 4.419038 6.009505 2.463430 8 7 0 4.982846 7.078434 3.075648 9 7 0 2.048243 7.513491 8.466229 10 7 0 -0.476375 9.384215 15.405891 11 6 0 4.621251 6.267872 1.183419 12 6 0 5.485258 7.908083 2.148359 13 6 0 4.947657 7.189117 4.523467 14 6 0 3.542156 6.942822 5.040572 15 6 0 2.431923 8.037998 4.930420 16 6 0 1.069218 7.566264 4.581815 17 6 0 0.118719 8.445183 4.213980 18 6 0 0.358918 9.865682 4.401134 19 6 0 1.646239 10.254510 4.347271 20 6 0 2.669020 9.406419 4.438408 21 6 0 3.080888 7.565695 6.292470 22 6 0 2.302071 6.892507 7.351523 23 6 0 1.021373 5.485235 8.851887 24 6 0 1.322217 6.728948 9.333539 25 6 0 0.937314 7.281650 10.646636 26 6 0 0.399020 6.469715 11.652110 27 6 0 0.031738 7.005740 12.875788 28 6 0 0.204920 8.373572 13.114540 29 6 0 0.748766 9.193467 12.120323 30 6 0 1.110757 8.647285 10.898927 31 6 0 -0.171919 8.933113 14.382037 32 1 0 4.280346 5.596826 0.408730 33 1 0 5.976175 8.836683 2.397682 34 1 0 0.844811 6.509522 4.642404 35 1 0 -0.460527 10.489157 4.752861 36 1 0 3.714614 8.343861 6.705538 37 1 0 0.453302 4.697134 9.323782 38 1 0 0.273945 5.404852 11.488649 39 1 0 -0.383037 6.370455 13.650107 40 1 0 0.883630 10.252697 12.308032 41 1 0 1.532995 9.275202 10.123533 42 1 0 5.318219 8.173755 4.796101 43 1 0 5.597741 6.424137 4.956774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978312 5.280707 0.000000 4 O 2.853943 4.948501 4.232262 0.000000 5 H 3.744239 5.139032 4.330073 0.977780 0.000000 6 N 7.609543 7.071107 4.029431 4.810131 4.096339 7 N 5.593875 6.062410 4.023050 2.740787 1.920289 8 N 5.649114 6.225555 2.980471 2.944914 2.500911 9 N 2.566653 5.587300 5.350446 4.209233 5.165102 10 N 9.358793 11.612600 12.265274 11.762233 12.730544 11 C 6.845312 6.583599 4.476137 4.009145 3.147369 12 C 6.916481 6.827377 3.005519 4.243582 3.747894 13 C 4.692484 6.153775 2.793475 2.416450 2.485865 14 C 3.363554 4.919405 2.995628 1.377117 1.907118 15 C 3.709024 3.696463 2.427038 2.486728 2.941884 16 C 3.592441 2.338147 3.600468 2.816382 3.173750 17 C 4.677453 1.340821 3.988083 4.147006 4.407691 18 C 5.578344 2.407404 3.564652 5.057502 5.358293 19 C 5.782618 3.573884 2.344135 4.860322 5.131149 20 C 5.116207 4.063087 1.351309 3.806431 4.071412 21 C 2.869608 4.857556 3.278443 2.401717 3.209902 22 C 1.743036 4.995824 4.694997 2.912522 3.871208 23 C 1.715247 5.972623 7.080011 4.522160 5.440968 24 C 2.544132 6.105035 6.669421 4.951027 5.917198 25 C 3.990941 7.101289 7.712378 6.406901 7.375325 26 C 4.709809 8.061317 9.057233 7.373153 8.331949 27 C 6.084836 9.116683 10.094327 8.707113 9.671472 28 C 6.770321 9.324794 9.968910 9.178869 10.147724 29 C 6.299631 8.518292 8.769771 8.430427 9.386599 30 C 4.982606 7.379585 7.560407 7.045544 8.000745 31 C 8.201849 10.572834 11.223042 10.607316 11.575898 32 H 7.356406 6.867366 5.441587 4.588753 3.643485 33 H 7.422332 7.291091 2.741837 4.934840 4.592063 34 H 3.027500 2.593440 4.473205 2.436165 2.791703 35 H 6.177088 2.685075 4.493459 6.018628 6.373156 36 H 3.736257 5.599157 3.081574 3.328980 4.061161 37 H 2.447566 6.565741 8.114244 5.294485 6.158446 38 H 4.437495 8.159194 9.405718 7.228042 8.158498 39 H 6.783936 9.927625 11.114544 9.500305 10.454304 40 H 7.123339 8.932486 8.899913 9.047125 9.983326 41 H 4.914788 6.885837 6.623637 6.595591 7.520149 42 H 5.282729 6.498345 2.261609 3.352193 3.519842 43 H 4.706721 6.984696 3.837678 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153010 0.000000 10 N 15.695694 14.242929 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203072 14.611029 13 C 3.610250 2.432011 1.452469 4.904813 12.355797 14 C 4.483243 2.877788 2.440267 3.780551 11.381951 15 C 4.944238 3.761575 3.296688 3.595033 10.954724 16 C 5.571983 4.258210 4.221730 4.006239 11.083971 17 C 6.199367 5.243061 5.179144 4.761589 11.246990 18 C 6.495398 5.925316 5.559350 4.991154 11.046909 19 C 5.731913 5.409006 4.778853 4.963931 11.294068 20 C 4.797385 4.301410 3.553930 4.493538 11.409631 21 C 5.792053 4.344412 3.768661 2.407137 9.950657 22 C 7.092974 5.399509 5.050171 1.301007 8.877004 23 C 9.195568 7.254748 7.183069 2.305865 7.771760 24 C 9.309508 7.570092 7.258343 1.376535 6.867228 25 C 10.638433 8.983630 8.586471 2.458066 5.391641 26 C 11.814011 10.040128 9.743598 3.736207 4.832338 27 C 13.049080 11.342755 10.980050 4.875276 3.509521 28 C 13.227798 11.695886 11.193093 5.073892 2.595351 29 C 12.196361 10.810370 10.208180 4.226507 3.511739 30 C 10.869152 9.437172 8.868938 2.842954 4.834747 31 C 14.587526 13.102578 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182878 33 H 2.148062 3.228302 2.130206 7.348928 14.530956 34 H 5.852309 4.215808 4.461134 4.132535 11.218825 35 H 7.544679 7.008490 6.639005 5.379370 10.710191 36 H 6.048344 4.892945 4.047940 2.562487 9.713025 37 H 10.054410 8.032049 8.076295 3.348298 7.734666 38 H 11.853184 9.949974 9.785357 4.090173 5.634101 39 H 13.958139 12.179160 11.879104 5.838685 3.489160 40 H 12.516026 11.288045 10.588504 4.859940 3.492936 41 H 10.093405 8.813126 8.148616 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149492 43 H 4.155090 2.788911 2.084426 5.109002 12.443512 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686845 4.132746 2.686099 1.563381 0.000000 16 C 5.084472 5.053707 3.897170 2.591247 1.483585 17 C 5.847886 5.775379 4.999212 3.828872 2.455605 18 C 6.439363 5.931825 5.313707 4.368638 2.813880 19 C 5.895247 5.007894 4.508552 3.878459 2.422868 20 C 4.925102 3.926898 3.180542 2.682215 1.473386 21 C 5.491763 4.803319 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681558 23 C 8.507470 8.410336 6.087212 4.796356 4.887142 24 C 8.804582 8.387376 6.040891 4.837710 4.725729 25 C 10.205469 9.659033 7.320152 6.190958 5.956597 26 C 11.289883 10.874742 8.486766 7.335910 7.195368 27 C 12.582510 12.067843 9.693357 8.585895 8.363930 28 C 12.895333 12.180139 9.884485 8.852861 8.488344 29 C 11.965413 11.114254 8.908442 7.936706 7.474144 30 C 10.600767 9.810969 7.582516 6.567893 6.143272 31 C 14.292708 13.517293 11.244687 10.247857 9.844505 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079564 2.879458 4.061530 4.428812 34 H 5.126838 5.450686 4.160450 2.760789 2.222187 35 H 7.508969 6.985537 6.339664 5.355441 3.795521 36 H 5.968711 4.908458 2.759577 2.182833 2.211310 37 H 9.279252 9.333674 7.032229 5.738469 5.863271 38 H 11.217916 10.984761 8.575602 7.390822 7.389228 39 H 13.433976 13.003514 10.601041 9.479390 9.313304 40 H 12.393774 11.396980 9.300607 8.416591 7.856924 41 H 9.925068 9.005154 6.882761 5.942492 5.413609 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900789 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640673 3.723984 4.034378 3.615487 2.644890 22 C 3.105665 4.125773 4.617402 4.556173 3.865313 23 C 4.750420 5.575505 6.279838 6.589993 6.129374 24 C 4.831562 5.532066 5.924159 6.115346 5.739777 25 C 6.072928 6.588093 6.783661 7.001605 6.786424 26 C 7.186144 7.701092 8.006925 8.321112 8.112622 27 C 8.377383 8.781030 8.950200 9.268049 9.160126 28 C 8.614300 8.901266 8.841581 9.081869 9.078207 29 C 7.718781 7.966627 7.758204 7.896304 7.921146 30 C 6.409075 6.761176 6.653651 6.767135 6.689004 31 C 9.972615 10.183905 10.038421 10.283401 10.352329 32 H 5.621803 6.317610 7.038467 6.644143 5.774744 33 H 5.519296 6.145079 6.051961 4.955752 3.927650 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345907 3.672898 2.713333 37 H 5.576515 6.345856 7.138295 7.554680 7.138183 38 H 7.280695 7.885970 8.374909 8.740805 8.453096 39 H 9.261367 9.674541 9.915171 10.283317 10.167966 40 H 8.182041 8.328617 7.933734 7.997205 8.113864 41 H 5.817748 6.132856 5.871369 5.859785 5.799001 42 H 4.297555 5.239021 5.254834 4.244341 2.943749 43 H 4.685357 5.886938 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133104 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319299 7.334489 9.050981 9.470187 10.900881 33 H 5.016719 6.466792 8.799944 8.614405 9.790479 34 H 2.972921 3.099937 4.335907 4.720468 6.054382 35 H 4.843413 5.226938 6.636059 6.188696 6.854097 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741829 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735338 4.030221 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216417 7.363215 43 H 3.069493 4.100687 6.082482 6.126099 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246254 13.629271 12.750266 11.375229 33 H 11.061267 12.185212 12.180842 11.044584 9.796904 34 H 7.023980 8.288302 8.698347 7.945569 6.617012 35 H 8.030839 8.852032 8.650792 7.577645 6.605722 36 H 6.242929 7.309318 7.307130 6.232013 4.945367 37 H 2.926790 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725867 9.766381 8.692752 7.427749 43 H 8.476810 9.696878 9.971558 9.082851 7.770753 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088012 5.528101 6.065093 0.000000 35 H 9.758361 8.079743 7.050438 4.189702 0.000000 36 H 8.624442 6.893188 4.890312 3.982096 5.083999 37 H 6.627244 9.743401 9.777978 5.035210 7.434779 38 H 4.584661 11.783578 11.266702 6.958251 8.471154 39 H 2.673483 14.059861 13.158226 9.092066 9.804627 40 H 2.675253 13.221505 11.231836 8.530810 7.677453 41 H 4.599849 10.745035 8.923167 6.177812 5.855932 42 H 11.072868 5.192954 2.573867 4.775424 6.225501 43 H 11.332234 4.806732 3.537306 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284662 0.000000 39 H 8.301332 4.713443 2.456810 0.000000 40 H 6.560950 6.321012 4.954261 4.298536 0.000000 41 H 4.160474 4.771167 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826195 10.684083 8.967535 43 H 3.207754 6.965526 8.488059 10.552091 9.535287 41 42 43 41 H 0.000000 42 H 6.627415 0.000000 43 H 7.165621 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893218490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552383332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000013 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001200 -0.000000327 0.000000139 2 9 -0.000000227 -0.000001866 0.000000052 3 9 -0.000001243 0.000000685 -0.000000153 4 8 0.000000994 0.000000331 0.000000117 5 1 0.000001063 0.000000416 0.000000145 6 7 -0.000000045 0.000001264 -0.000000134 7 7 0.000000809 0.000000963 0.000000059 8 7 0.000000135 0.000001132 -0.000000026 9 7 0.000000018 -0.000000013 0.000000028 10 7 -0.000000783 -0.000000817 -0.000000079 11 6 0.000000595 0.000000801 0.000000104 12 6 -0.000000257 0.000001402 0.000000037 13 6 0.000000201 0.000001307 -0.000000068 14 6 0.000000254 0.000000522 -0.000000015 15 6 -0.000000154 0.000000045 0.000000028 16 6 -0.000000080 -0.000000712 -0.000000004 17 6 -0.000000569 -0.000001265 -0.000000048 18 6 -0.000001189 -0.000001021 -0.000000095 19 6 -0.000001471 -0.000000511 -0.000000148 20 6 -0.000000873 0.000000192 -0.000000217 21 6 0.000000040 0.000000461 -0.000000055 22 6 0.000000312 0.000000185 0.000000146 23 6 0.000001133 -0.000000450 0.000000193 24 6 0.000000522 -0.000000204 -0.000000003 25 6 0.000000217 -0.000000400 0.000000036 26 6 0.000000631 -0.000000574 0.000000075 27 6 0.000000355 -0.000000740 0.000000037 28 6 -0.000000293 -0.000000603 -0.000000030 29 6 -0.000000681 -0.000000390 -0.000000080 30 6 -0.000000439 -0.000000317 -0.000000044 31 6 -0.000000570 -0.000000704 -0.000000022 32 1 0.000000928 0.000000658 0.000000073 33 1 -0.000000715 0.000001705 -0.000000151 34 1 0.000000521 -0.000000864 0.000000085 35 1 -0.000001534 -0.000001501 -0.000000132 36 1 -0.000000392 0.000000781 -0.000000068 37 1 0.000001543 -0.000000734 0.000000209 38 1 0.000001150 -0.000000664 0.000000164 39 1 0.000000691 -0.000000868 0.000000110 40 1 -0.000001237 -0.000000318 -0.000000127 41 1 -0.000000775 -0.000000132 -0.000000065 42 1 -0.000000338 0.000001486 -0.000000084 43 1 0.000000552 0.000001659 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000065 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 20 107 DE= -1.23D-11 DEPred=-1.43D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00233 0.00444 0.00820 0.01024 Eigenvalues --- 0.01327 0.01561 0.01571 0.01631 0.01824 Eigenvalues --- 0.01859 0.01939 0.02019 0.02067 0.02095 Eigenvalues --- 0.02112 0.02151 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02245 0.02279 0.02346 0.02375 Eigenvalues --- 0.02451 0.02520 0.02545 0.02603 0.02880 Eigenvalues --- 0.03040 0.03782 0.04597 0.05324 0.05472 Eigenvalues --- 0.05741 0.05873 0.06454 0.06553 0.07690 Eigenvalues --- 0.08032 0.08770 0.09246 0.10549 0.12147 Eigenvalues --- 0.12795 0.14512 0.15809 0.15886 0.15972 Eigenvalues --- 0.15999 0.16004 0.16016 0.16026 0.16132 Eigenvalues --- 0.16784 0.17316 0.18874 0.20369 0.21576 Eigenvalues --- 0.22022 0.22484 0.22681 0.22921 0.23736 Eigenvalues --- 0.23886 0.24317 0.24502 0.24608 0.24957 Eigenvalues --- 0.25005 0.25482 0.25979 0.27091 0.27819 Eigenvalues --- 0.29738 0.30249 0.31337 0.31699 0.33244 Eigenvalues --- 0.33509 0.33763 0.34348 0.34786 0.34961 Eigenvalues --- 0.35088 0.35243 0.35315 0.35381 0.35405 Eigenvalues --- 0.35428 0.35521 0.35677 0.35791 0.36001 Eigenvalues --- 0.36177 0.36605 0.37128 0.40389 0.42171 Eigenvalues --- 0.42544 0.44129 0.45803 0.46139 0.46499 Eigenvalues --- 0.47386 0.48114 0.48634 0.49810 0.50152 Eigenvalues --- 0.50471 0.51408 0.52461 0.54139 0.54219 Eigenvalues --- 0.56130 0.57245 0.57974 0.60277 0.61622 Eigenvalues --- 0.66194 0.68407 1.28456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.26798327D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33859 0.66141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 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0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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=-1.353889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669556 5.269927 7.278490 2 9 0 -1.115088 8.032205 3.889971 3 9 0 3.891414 9.710673 3.949322 4 8 0 3.114484 5.648248 4.846609 5 1 0 3.310384 5.419890 3.916271 6 7 0 5.280777 7.424242 0.936315 7 7 0 4.419039 6.009507 2.463430 8 7 0 4.982848 7.078436 3.075648 9 7 0 2.048243 7.513491 8.466228 10 7 0 -0.476372 9.384216 15.405890 11 6 0 4.621257 6.267872 1.183419 12 6 0 5.485265 7.908083 2.148359 13 6 0 4.947656 7.189122 4.523466 14 6 0 3.542156 6.942824 5.040571 15 6 0 2.431921 8.037997 4.930418 16 6 0 1.069216 7.566261 4.581815 17 6 0 0.118714 8.445178 4.213986 18 6 0 0.358912 9.865678 4.401143 19 6 0 1.646231 10.254508 4.347275 20 6 0 2.669014 9.406418 4.438405 21 6 0 3.080887 7.565696 6.292468 22 6 0 2.302070 6.892507 7.351522 23 6 0 1.021374 5.485235 8.851887 24 6 0 1.322217 6.728949 9.333538 25 6 0 0.937313 7.281651 10.646635 26 6 0 0.399009 6.469718 11.652106 27 6 0 0.031728 7.005744 12.875784 28 6 0 0.204921 8.373573 13.114540 29 6 0 0.748778 9.193465 12.120326 30 6 0 1.110768 8.647284 10.898930 31 6 0 -0.171916 8.933115 14.382036 32 1 0 4.280353 5.596825 0.408730 33 1 0 5.976183 8.836681 2.397682 34 1 0 0.844811 6.509518 4.642401 35 1 0 -0.460533 10.489151 4.752876 36 1 0 3.714611 8.343863 6.705536 37 1 0 0.453304 4.697133 9.323782 38 1 0 0.273924 5.404856 11.488641 39 1 0 -0.383055 6.370460 13.650099 40 1 0 0.883651 10.252694 12.308038 41 1 0 1.533015 9.275198 10.123539 42 1 0 5.318215 8.173761 4.796100 43 1 0 5.597742 6.424144 4.956775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183289 0.000000 3 F 5.978315 5.280705 0.000000 4 O 2.853943 4.948504 4.232263 0.000000 5 H 3.744239 5.139035 4.330071 0.977780 0.000000 6 N 7.609545 7.071124 4.029430 4.810133 4.096341 7 N 5.593876 6.062416 4.023046 2.740787 1.920290 8 N 5.649115 6.225562 2.980471 2.944915 2.500912 9 N 2.566653 5.587294 5.350451 4.209233 5.165102 10 N 9.358793 11.612592 12.265279 11.762233 12.730544 11 C 6.845314 6.583612 4.476133 4.009147 3.147370 12 C 6.916484 6.827392 3.005521 4.243584 3.747896 13 C 4.692484 6.153777 2.793477 2.416450 2.485866 14 C 3.363554 4.919406 2.995630 1.377117 1.907118 15 C 3.709024 3.696463 2.427039 2.486728 2.941883 16 C 3.592439 2.338148 3.600466 2.816384 3.173751 17 C 4.677448 1.340821 3.988081 4.147008 4.407693 18 C 5.578337 2.407405 3.564652 5.057504 5.358295 19 C 5.782613 3.573883 2.344135 4.860322 5.131150 20 C 5.116206 4.063087 1.351309 3.806432 4.071411 21 C 2.869608 4.857553 3.278447 2.401717 3.209902 22 C 1.743036 4.995820 4.695001 2.912522 3.871208 23 C 1.715247 5.972615 7.080014 4.522160 5.440969 24 C 2.544133 6.105027 6.669426 4.951027 5.917198 25 C 3.990941 7.101281 7.712384 6.406901 7.375325 26 C 4.709809 8.061302 9.057238 7.373154 8.331950 27 C 6.084836 9.116668 10.094332 8.707114 9.671473 28 C 6.770321 9.324785 9.968916 9.178869 10.147724 29 C 6.299632 8.518290 8.769776 8.430427 9.386598 30 C 4.982606 7.379584 7.560413 7.045543 8.000744 31 C 8.201849 10.572826 11.223047 10.607316 11.575898 32 H 7.356408 6.867380 5.441582 4.588754 3.643486 33 H 7.422336 7.291107 2.741844 4.934843 4.592065 34 H 3.027501 2.593440 4.473203 2.436166 2.791702 35 H 6.177079 2.685076 4.493459 6.018628 6.373157 36 H 3.736257 5.599155 3.081582 3.328980 4.061161 37 H 2.447566 6.565734 8.114247 5.294486 6.158446 38 H 4.437495 8.159173 9.405723 7.228044 8.158499 39 H 6.783936 9.927606 11.114549 9.500306 10.454305 40 H 7.123339 8.932490 8.899919 9.047124 9.983325 41 H 4.914788 6.885844 6.623642 6.595590 7.520148 42 H 5.282730 6.498346 2.261613 3.352193 3.519843 43 H 4.706721 6.984699 3.837680 2.603981 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626932 6.153010 0.000000 10 N 15.695696 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203075 14.611030 13 C 3.610250 2.432011 1.452469 4.904812 12.355795 14 C 4.483245 2.877788 2.440268 3.780551 11.381951 15 C 4.944243 3.761574 3.296689 3.595033 10.954724 16 C 5.571991 4.258211 4.221733 4.006238 11.083971 17 C 6.199382 5.243066 5.179150 4.761584 11.246983 18 C 6.495414 5.925321 5.559356 4.991145 11.046898 19 C 5.731926 5.409008 4.778857 4.963925 11.294061 20 C 4.797392 4.301409 3.553932 4.493538 11.409630 21 C 5.792055 4.344412 3.768662 2.407137 9.950656 22 C 7.092976 5.399508 5.050172 1.301007 8.877004 23 C 9.195571 7.254748 7.183070 2.305865 7.771760 24 C 9.309511 7.570092 7.258344 1.376535 6.867228 25 C 10.638436 8.983630 8.586471 2.458066 5.391642 26 C 11.814015 10.040130 9.743600 3.736208 4.832338 27 C 13.049083 11.342755 10.980051 4.875276 3.509521 28 C 13.227800 11.695886 11.193092 5.073892 2.595351 29 C 12.196363 10.810368 10.208178 4.226506 3.511739 30 C 10.869154 9.437170 8.868936 2.842953 4.834747 31 C 14.587528 13.102578 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182879 33 H 2.148062 3.228302 2.130206 7.348931 14.530958 34 H 5.852314 4.215807 4.461136 4.132537 11.218829 35 H 7.544697 7.008495 6.639011 5.379358 10.710175 36 H 6.048346 4.892944 4.047940 2.562487 9.713024 37 H 10.054413 8.032049 8.076296 3.348298 7.734668 38 H 11.853189 9.949976 9.785361 4.090175 5.634100 39 H 13.958143 12.179161 11.879106 5.838686 3.489160 40 H 12.516027 11.288043 10.588501 4.859939 3.492936 41 H 10.093406 8.813123 8.148612 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149490 43 H 4.155089 2.788913 2.084426 5.109000 12.443508 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615562 1.517726 0.000000 15 C 4.686847 4.132752 2.686098 1.563381 0.000000 16 C 5.084477 5.053715 3.897171 2.591248 1.483585 17 C 5.847896 5.775392 4.999214 3.828873 2.455606 18 C 6.439375 5.931839 5.313708 4.368637 2.813880 19 C 5.895255 5.007906 4.508552 3.878458 2.422867 20 C 4.925105 3.926906 3.180542 2.682215 1.473387 21 C 5.491764 4.803322 2.599232 1.472408 1.580950 22 C 6.619236 6.183609 3.883942 2.623135 2.681557 23 C 8.507472 8.410338 6.087212 4.796356 4.887141 24 C 8.804584 8.387379 6.040891 4.837710 4.725729 25 C 10.205471 9.659036 7.320151 6.190958 5.956597 26 C 11.289886 10.874745 8.486768 7.335911 7.195367 27 C 12.582512 12.067846 9.693358 8.585896 8.363929 28 C 12.895334 12.180141 9.884483 8.852861 8.488344 29 C 11.965414 11.114254 8.908437 7.936705 7.474146 30 C 10.600768 9.810970 7.582512 6.567891 6.143273 31 C 14.292709 13.517294 11.244685 10.247857 9.844506 32 H 1.080122 3.133693 4.462259 4.879610 5.460923 33 H 3.147863 1.079564 2.879458 4.061533 4.428819 34 H 5.126840 5.450691 4.160450 2.760790 2.222188 35 H 7.508982 6.985552 6.339664 5.355439 3.795520 36 H 5.968712 4.908460 2.759576 2.182834 2.211310 37 H 9.279254 9.333676 7.032229 5.738469 5.863270 38 H 11.217919 10.984766 8.575607 7.390825 7.389227 39 H 13.433978 13.003518 10.601044 9.479391 9.313303 40 H 12.393774 11.396978 9.300600 8.416588 7.856926 41 H 9.925069 9.005153 6.882754 5.942489 5.413613 42 H 4.143624 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178352 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034374 3.615483 2.644890 22 C 3.105664 4.125768 4.617396 4.556168 3.865313 23 C 4.750418 5.575498 6.279829 6.589987 6.129373 24 C 4.831560 5.532059 5.924150 6.115339 5.739776 25 C 6.072927 6.588086 6.783650 7.001598 6.786423 26 C 7.186139 7.701080 8.006910 8.321102 8.112620 27 C 8.377379 8.781018 8.950184 9.268039 9.160124 28 C 8.614299 8.901259 8.841570 9.081862 9.078206 29 C 7.718784 7.966626 7.758199 7.896300 7.921147 30 C 6.409078 6.761175 6.653646 6.767132 6.689005 31 C 9.972614 10.183899 10.038410 10.283393 10.352328 32 H 5.621808 6.317621 7.038478 6.644151 5.774747 33 H 5.519306 6.145094 6.051978 4.955767 3.927660 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345902 3.672894 2.713333 37 H 5.576513 6.345850 7.138287 7.554675 7.138182 38 H 7.280688 7.885953 8.374890 8.740793 8.453093 39 H 9.261361 9.674526 9.915152 10.283305 10.167963 40 H 8.182046 8.328620 7.933732 7.997204 8.113866 41 H 5.817755 6.132862 5.871371 5.859786 5.799005 42 H 4.297554 5.239021 5.254833 4.244340 2.943749 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319300 7.334491 9.050983 9.470189 10.900883 33 H 5.016722 6.466796 8.799948 8.614409 9.790482 34 H 2.972922 3.099939 4.335908 4.720470 6.054384 35 H 4.843406 5.226929 6.636046 6.188682 6.854081 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288759 4.841719 2.741827 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890043 4.632145 3.404443 41 H 4.471622 3.735337 4.030222 2.674308 2.145395 42 H 2.759438 4.155589 6.491565 6.216417 7.363214 43 H 3.069492 4.100686 6.082482 6.126098 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926453 13.246256 13.629273 12.750268 11.375230 33 H 11.061272 12.185216 12.180844 11.044585 9.796905 34 H 7.023979 8.288301 8.698350 7.945575 6.617018 35 H 8.030817 8.852010 8.650776 7.577635 6.605713 36 H 6.242931 7.309319 7.307129 6.232009 4.945363 37 H 2.926789 4.257243 5.286563 5.303297 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608552 9.725868 9.766378 8.692747 7.427743 43 H 8.476813 9.696879 9.971555 9.082844 7.770746 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088015 5.528103 6.065099 0.000000 35 H 9.758344 8.079756 7.050455 4.189702 0.000000 36 H 8.624440 6.893189 4.890315 3.982098 5.083992 37 H 6.627245 9.743403 9.777981 5.035211 7.434766 38 H 4.584661 11.783580 11.266708 6.958247 8.471128 39 H 2.673483 14.059863 13.158231 9.092064 9.804601 40 H 2.675253 13.221506 11.231835 8.530818 7.677448 41 H 4.599849 10.745036 8.923166 6.177822 5.855932 42 H 11.072865 5.192954 2.573867 4.775424 6.225499 43 H 11.332230 4.806733 3.537302 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584390 2.284659 0.000000 39 H 8.301334 4.713442 2.456809 0.000000 40 H 6.560945 6.321015 4.954261 4.298536 0.000000 41 H 4.160468 4.771170 4.292826 4.954337 2.479759 42 H 2.499285 7.500280 8.826201 10.684086 8.967527 43 H 3.207751 6.965526 8.488066 10.552095 9.535277 41 42 43 41 H 0.000000 42 H 6.627406 0.000000 43 H 7.165610 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892531880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551696749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000007 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 471. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 471. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2743 1278. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001225 -0.000000179 0.000000161 2 9 -0.000000300 -0.000001899 0.000000002 3 9 -0.000001182 0.000000681 -0.000000115 4 8 0.000000960 0.000000343 0.000000073 5 1 0.000001067 0.000000391 0.000000135 6 7 -0.000000072 0.000001212 -0.000000087 7 7 0.000000823 0.000000844 0.000000070 8 7 0.000000176 0.000001190 0.000000055 9 7 0.000000088 0.000000078 -0.000000059 10 7 -0.000000786 -0.000000813 -0.000000071 11 6 0.000000602 0.000000964 0.000000048 12 6 -0.000000293 0.000001362 -0.000000120 13 6 0.000000190 0.000001292 -0.000000026 14 6 0.000000329 0.000000556 0.000000054 15 6 -0.000000262 0.000000108 -0.000000041 16 6 -0.000000033 -0.000000719 0.000000077 17 6 -0.000000481 -0.000001242 0.000000016 18 6 -0.000001257 -0.000001146 -0.000000165 19 6 -0.000001310 -0.000000399 -0.000000185 20 6 -0.000000958 0.000000067 -0.000000134 21 6 -0.000000011 0.000000421 -0.000000004 22 6 0.000000366 0.000000077 0.000000015 23 6 0.000001110 -0.000000474 0.000000117 24 6 0.000000476 -0.000000325 0.000000114 25 6 0.000000229 -0.000000385 0.000000060 26 6 0.000000687 -0.000000615 0.000000123 27 6 0.000000441 -0.000000698 0.000000097 28 6 -0.000000303 -0.000000619 -0.000000013 29 6 -0.000000787 -0.000000384 -0.000000068 30 6 -0.000000507 -0.000000271 -0.000000064 31 6 -0.000000563 -0.000000723 -0.000000065 32 1 0.000000912 0.000000683 0.000000098 33 1 -0.000000727 0.000001708 -0.000000131 34 1 0.000000513 -0.000000827 0.000000105 35 1 -0.000001560 -0.000001471 -0.000000161 36 1 -0.000000407 0.000000789 -0.000000092 37 1 0.000001531 -0.000000728 0.000000219 38 1 0.000001233 -0.000000685 0.000000183 39 1 0.000000773 -0.000000880 0.000000128 40 1 -0.000001314 -0.000000305 -0.000000166 41 1 -0.000000840 -0.000000105 -0.000000124 42 1 -0.000000343 0.000001492 -0.000000093 43 1 0.000000565 0.000001636 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000050 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 20 108 DE= -7.73D-12 DEPred=-1.35D-11 R= 5.71D-01 Trust test= 5.71D-01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00166 0.00234 0.00344 0.00858 0.00990 Eigenvalues --- 0.01355 0.01564 0.01581 0.01610 0.01824 Eigenvalues --- 0.01860 0.01939 0.02030 0.02070 0.02096 Eigenvalues --- 0.02113 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02246 0.02263 0.02346 0.02390 Eigenvalues --- 0.02453 0.02519 0.02547 0.02608 0.02896 Eigenvalues --- 0.03016 0.03764 0.04554 0.05313 0.05451 Eigenvalues --- 0.05742 0.05885 0.06471 0.06560 0.07625 Eigenvalues --- 0.08038 0.08818 0.09250 0.10580 0.12181 Eigenvalues --- 0.12846 0.14572 0.15823 0.15898 0.15972 Eigenvalues --- 0.15999 0.16004 0.16016 0.16026 0.16130 Eigenvalues --- 0.16824 0.17324 0.18901 0.20403 0.21598 Eigenvalues --- 0.22024 0.22497 0.22732 0.22935 0.23739 Eigenvalues --- 0.23906 0.24318 0.24502 0.24616 0.24954 Eigenvalues --- 0.25001 0.25517 0.25985 0.27208 0.27832 Eigenvalues --- 0.29743 0.30320 0.31341 0.31726 0.33266 Eigenvalues --- 0.33514 0.33827 0.34350 0.34790 0.34958 Eigenvalues --- 0.35092 0.35244 0.35315 0.35379 0.35405 Eigenvalues --- 0.35428 0.35522 0.35677 0.35792 0.36001 Eigenvalues --- 0.36166 0.36617 0.37118 0.40403 0.42170 Eigenvalues --- 0.42547 0.44549 0.45802 0.46119 0.46524 Eigenvalues --- 0.47418 0.48109 0.48671 0.49766 0.50118 Eigenvalues --- 0.50503 0.51405 0.52448 0.54186 0.54229 Eigenvalues --- 0.56356 0.57243 0.57928 0.60308 0.61711 Eigenvalues --- 0.66140 0.68699 1.28473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.02178419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61971 0.38029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.140948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669559 5.269927 7.278492 2 9 0 -1.115083 8.032208 3.889964 3 9 0 3.891423 9.710675 3.949334 4 8 0 3.114484 5.648249 4.846610 5 1 0 3.310386 5.419889 3.916273 6 7 0 5.280760 7.424243 0.936313 7 7 0 4.419045 6.009500 2.463432 8 7 0 4.982846 7.078434 3.075648 9 7 0 2.048244 7.513492 8.466229 10 7 0 -0.476376 9.384214 15.405890 11 6 0 4.621253 6.267867 1.183421 12 6 0 5.485249 7.908086 2.148356 13 6 0 4.947658 7.189120 4.523466 14 6 0 3.542157 6.942824 5.040573 15 6 0 2.431924 8.037999 4.930421 16 6 0 1.069218 7.566264 4.581817 17 6 0 0.118719 8.445182 4.213981 18 6 0 0.358917 9.865681 4.401134 19 6 0 1.646237 10.254511 4.347270 20 6 0 2.669019 9.406421 4.438408 21 6 0 3.080889 7.565697 6.292470 22 6 0 2.302072 6.892508 7.351523 23 6 0 1.021376 5.485235 8.851887 24 6 0 1.322218 6.728948 9.333539 25 6 0 0.937314 7.281650 10.646636 26 6 0 0.399011 6.469717 11.652107 27 6 0 0.031729 7.005742 12.875784 28 6 0 0.204919 8.373572 13.114540 29 6 0 0.748775 9.193465 12.120327 30 6 0 1.110766 8.647284 10.898930 31 6 0 -0.171919 8.933113 14.382037 32 1 0 4.280352 5.596817 0.408733 33 1 0 5.976160 8.836690 2.397677 34 1 0 0.844812 6.509522 4.642406 35 1 0 -0.460529 10.489156 4.752860 36 1 0 3.714615 8.343863 6.705538 37 1 0 0.453307 4.697133 9.323783 38 1 0 0.273928 5.404855 11.488643 39 1 0 -0.383053 6.370458 13.650100 40 1 0 0.883645 10.252693 12.308038 41 1 0 1.533011 9.275198 10.123539 42 1 0 5.318219 8.173758 4.796099 43 1 0 5.597743 6.424141 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183295 0.000000 3 F 5.978312 5.280708 0.000000 4 O 2.853942 4.948501 4.232263 0.000000 5 H 3.744238 5.139034 4.330075 0.977780 0.000000 6 N 7.609539 7.071102 4.029432 4.810128 4.096336 7 N 5.593875 6.062417 4.023057 2.740788 1.920289 8 N 5.649112 6.225554 2.980474 2.944913 2.500909 9 N 2.566653 5.587298 5.350445 4.209233 5.165102 10 N 9.358793 11.612598 12.265273 11.762233 12.730544 11 C 6.845310 6.583602 4.476143 4.009144 3.147367 12 C 6.916478 6.827370 3.005517 4.243579 3.747891 13 C 4.692483 6.153775 2.793475 2.416450 2.485864 14 C 3.363553 4.919405 2.995629 1.377117 1.907118 15 C 3.709024 3.696463 2.427038 2.486729 2.941887 16 C 3.592441 2.338148 3.600468 2.816383 3.173753 17 C 4.677454 1.340821 3.988083 4.147006 4.407694 18 C 5.578345 2.407404 3.564653 5.057503 5.358296 19 C 5.782619 3.573884 2.344135 4.860323 5.131152 20 C 5.116207 4.063087 1.351309 3.806432 4.071414 21 C 2.869608 4.857556 3.278442 2.401717 3.209902 22 C 1.743036 4.995824 4.694997 2.912522 3.871208 23 C 1.715247 5.972622 7.080010 4.522159 5.440967 24 C 2.544133 6.105033 6.669421 4.951026 5.917197 25 C 3.990941 7.101287 7.712378 6.406900 7.375325 26 C 4.709809 8.061310 9.057232 7.373153 8.331949 27 C 6.084836 9.116676 10.094326 8.707112 9.671472 28 C 6.770321 9.324792 9.968910 9.178868 10.147724 29 C 6.299632 8.518295 8.769770 8.430426 9.386598 30 C 4.982606 7.379589 7.560406 7.045543 8.000745 31 C 8.201849 10.572832 11.223041 10.607316 11.575898 32 H 7.356404 6.867373 5.441594 4.588752 3.643483 33 H 7.422328 7.291079 2.741827 4.934837 4.592060 34 H 3.027499 2.593439 4.473205 2.436165 2.791706 35 H 6.177091 2.685075 4.493459 6.018629 6.373159 36 H 3.736257 5.599158 3.081574 3.328980 4.061161 37 H 2.447566 6.565741 8.114244 5.294484 6.158445 38 H 4.437495 8.159182 9.405718 7.228042 8.158498 39 H 6.783935 9.927615 11.114543 9.500305 10.454304 40 H 7.123339 8.932493 8.899912 9.047124 9.983326 41 H 4.914788 6.885847 6.623636 6.595590 7.520148 42 H 5.282729 6.498345 2.261608 3.352193 3.519842 43 H 4.706720 6.984696 3.837678 2.603981 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626934 6.153010 0.000000 10 N 15.695693 14.242930 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203071 14.611028 13 C 3.610250 2.432010 1.452469 4.904814 12.355798 14 C 4.483241 2.877790 2.440267 3.780550 11.381951 15 C 4.944235 3.761581 3.296688 3.595032 10.954723 16 C 5.571979 4.258216 4.221730 4.006237 11.083969 17 C 6.199362 5.243069 5.179144 4.761588 11.246988 18 C 6.495394 5.925324 5.559351 4.991154 11.046909 19 C 5.731910 5.409013 4.778854 4.963932 11.294069 20 C 4.797383 4.301417 3.553932 4.493538 11.409631 21 C 5.792051 4.344414 3.768661 2.407138 9.950657 22 C 7.092971 5.399510 5.050171 1.301007 8.877004 23 C 9.195565 7.254747 7.183068 2.305865 7.771760 24 C 9.309506 7.570093 7.258343 1.376535 6.867228 25 C 10.638431 8.983631 8.586471 2.458066 5.391642 26 C 11.814010 10.040130 9.743599 3.736208 4.832338 27 C 13.049078 11.342756 10.980051 4.875276 3.509521 28 C 13.227797 11.695888 11.193093 5.073892 2.595351 29 C 12.196360 10.810371 10.208179 4.226507 3.511739 30 C 10.869150 9.437173 8.868937 2.842953 4.834747 31 C 14.587525 13.102580 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228302 2.130206 7.348925 14.530954 34 H 5.852305 4.215814 4.461134 4.132532 11.218823 35 H 7.544675 7.008498 6.639006 5.379371 10.710192 36 H 6.048344 4.892947 4.047940 2.562488 9.713026 37 H 10.054406 8.032048 8.076293 3.348298 7.734667 38 H 11.853183 9.949975 9.785359 4.090175 5.634100 39 H 13.958138 12.179161 11.879105 5.838686 3.489160 40 H 12.516025 11.288047 10.588503 4.859939 3.492936 41 H 10.093403 8.813127 8.148614 2.473005 5.652677 42 H 3.932064 3.306639 2.066921 4.959692 12.149494 43 H 4.155091 2.788908 2.084426 5.109003 12.443512 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615557 1.517726 0.000000 15 C 4.686848 4.132742 2.686099 1.563382 0.000000 16 C 5.084475 5.053702 3.897170 2.591247 1.483585 17 C 5.847889 5.775372 4.999212 3.828872 2.455606 18 C 6.439368 5.931818 5.313708 4.368638 2.813880 19 C 5.895251 5.007888 4.508552 3.878460 2.422868 20 C 4.925107 3.926894 3.180543 2.682216 1.473386 21 C 5.491763 4.803317 2.599232 1.472408 1.580950 22 C 6.619234 6.183604 3.883942 2.623135 2.681557 23 C 8.507468 8.410333 6.087211 4.796355 4.887141 24 C 8.804582 8.387374 6.040892 4.837710 4.725728 25 C 10.205469 9.659031 7.320152 6.190958 5.956596 26 C 11.289883 10.874741 8.486769 7.335910 7.195367 27 C 12.582510 12.067842 9.693359 8.585896 8.363928 28 C 12.895333 12.180137 9.884485 8.852861 8.488343 29 C 11.965414 11.114251 8.908440 7.936705 7.474144 30 C 10.600767 9.810966 7.582515 6.567892 6.143272 31 C 14.292708 13.517292 11.244688 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879611 5.460927 33 H 3.147863 1.079564 2.879458 4.061526 4.428804 34 H 5.126839 5.450681 4.160449 2.760789 2.222187 35 H 7.508974 6.985531 6.339664 5.355441 3.795521 36 H 5.968712 4.908457 2.759577 2.182833 2.211310 37 H 9.279250 9.333671 7.032228 5.738468 5.863270 38 H 11.217915 10.984761 8.575607 7.390824 7.389226 39 H 13.433976 13.003514 10.601044 9.479390 9.313302 40 H 12.393775 11.396976 9.300604 8.416589 7.856925 41 H 9.925069 9.005150 6.882758 5.942490 5.413611 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640673 3.723985 4.034379 3.615488 2.644891 22 C 3.105664 4.125772 4.617403 4.556174 3.865313 23 C 4.750418 5.575504 6.279838 6.589994 6.129374 24 C 4.831560 5.532064 5.924159 6.115346 5.739777 25 C 6.072926 6.588091 6.783661 7.001606 6.786423 26 C 7.186139 7.701086 8.006921 8.321110 8.112620 27 C 8.377378 8.781024 8.950196 9.268047 9.160124 28 C 8.614298 8.901264 8.841581 9.081870 9.078206 29 C 7.718782 7.966630 7.758209 7.896307 7.921146 30 C 6.409076 6.761179 6.653655 6.767138 6.689005 31 C 9.972613 10.183904 10.038421 10.283401 10.352328 32 H 5.621808 6.317617 7.038474 6.644151 5.774751 33 H 5.519286 6.145067 6.051948 4.955740 3.927640 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345908 3.672899 2.713333 37 H 5.576514 6.345856 7.138296 7.554681 7.138183 38 H 7.280688 7.885961 8.374902 8.740801 8.453094 39 H 9.261361 9.674533 9.915164 10.283314 10.167964 40 H 8.182043 8.328623 7.933741 7.997210 8.113865 41 H 5.817752 6.132864 5.871379 5.859792 5.799004 42 H 4.297554 5.239020 5.254833 4.244340 2.943749 43 H 4.685357 5.886939 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727407 6.625283 5.707724 4.232133 32 H 6.319300 7.334490 9.050979 9.470187 10.900881 33 H 5.016714 6.466788 8.799941 8.614402 9.790477 34 H 2.972920 3.099935 4.335905 4.720465 6.054379 35 H 4.843414 5.226940 6.636060 6.188697 6.854097 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288758 4.841718 2.741828 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735337 4.030222 2.674308 2.145395 42 H 2.759440 4.155591 6.491566 6.216418 7.363217 43 H 3.069493 4.100687 6.082482 6.126100 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246254 13.629272 12.750268 11.375230 33 H 11.061266 12.185211 12.180839 11.044580 9.796899 34 H 7.023975 8.288296 8.698345 7.945569 6.617012 35 H 8.030835 8.852028 8.650793 7.577651 6.605728 36 H 6.242932 7.309320 7.307131 6.232012 4.945365 37 H 2.926789 4.257243 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608554 9.725870 9.766382 8.692751 7.427748 43 H 8.476814 9.696881 9.971559 9.082849 7.770750 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088010 5.528105 6.065084 0.000000 35 H 9.758361 8.079751 7.050425 4.189702 0.000000 36 H 8.624442 6.893190 4.890309 3.982096 5.084001 37 H 6.627245 9.743398 9.777974 5.035208 7.434781 38 H 4.584661 11.783577 11.266703 6.958243 8.471146 39 H 2.673483 14.059860 13.158226 9.092059 9.804619 40 H 2.675253 13.221507 11.231831 8.530811 7.677462 41 H 4.599849 10.745037 8.923161 6.177815 5.855945 42 H 11.072869 5.192954 2.573867 4.775423 6.225501 43 H 11.332234 4.806730 3.537310 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584390 2.284659 0.000000 39 H 8.301335 4.713442 2.456809 0.000000 40 H 6.560947 6.321015 4.954261 4.298536 0.000000 41 H 4.160471 4.771169 4.292826 4.954337 2.479759 42 H 2.499287 7.500281 8.826201 10.684088 8.967532 43 H 3.207753 6.965526 8.488066 10.552096 9.535283 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165615 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893483596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552648458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000002 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3256. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3455 1168. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3256. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1182 223. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001156 -0.000000308 0.000000131 2 9 -0.000000221 -0.000001870 0.000000054 3 9 -0.000001111 0.000000703 -0.000000228 4 8 0.000000951 0.000000335 0.000000151 5 1 0.000001077 0.000000417 0.000000102 6 7 0.000000068 0.000001170 0.000000005 7 7 0.000000566 0.000000945 0.000000049 8 7 0.000000228 0.000001188 -0.000000050 9 7 0.000000030 -0.000000006 0.000000108 10 7 -0.000000777 -0.000000807 -0.000000074 11 6 0.000000571 0.000000878 0.000000020 12 6 -0.000000159 0.000001443 -0.000000069 13 6 0.000000146 0.000001276 -0.000000014 14 6 0.000000295 0.000000673 -0.000000021 15 6 -0.000000252 -0.000000122 -0.000000033 16 6 -0.000000061 -0.000000697 -0.000000069 17 6 -0.000000543 -0.000001217 -0.000000054 18 6 -0.000001181 -0.000001046 -0.000000081 19 6 -0.000001527 -0.000000511 -0.000000113 20 6 -0.000000985 0.000000188 -0.000000122 21 6 0.000000015 0.000000458 0.000000011 22 6 0.000000372 0.000000128 0.000000094 23 6 0.000001122 -0.000000446 0.000000208 24 6 0.000000526 -0.000000199 0.000000001 25 6 0.000000212 -0.000000405 0.000000024 26 6 0.000000660 -0.000000597 0.000000072 27 6 0.000000385 -0.000000771 0.000000063 28 6 -0.000000299 -0.000000597 -0.000000018 29 6 -0.000000705 -0.000000371 -0.000000136 30 6 -0.000000472 -0.000000300 -0.000000062 31 6 -0.000000582 -0.000000704 0.000000003 32 1 0.000000912 0.000000669 0.000000098 33 1 -0.000000686 0.000001640 -0.000000158 34 1 0.000000525 -0.000000856 0.000000083 35 1 -0.000001506 -0.000001522 -0.000000122 36 1 -0.000000377 0.000000782 -0.000000060 37 1 0.000001538 -0.000000717 0.000000207 38 1 0.000001207 -0.000000668 0.000000177 39 1 0.000000742 -0.000000876 0.000000133 40 1 -0.000001280 -0.000000305 -0.000000141 41 1 -0.000000821 -0.000000129 -0.000000077 42 1 -0.000000329 0.000001496 -0.000000090 43 1 0.000000567 0.000001657 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000679 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 0.000000051 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 20 109 DE= -2.50D-11 DEPred=-6.14D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00238 0.00303 0.00829 0.01012 Eigenvalues --- 0.01317 0.01563 0.01575 0.01613 0.01823 Eigenvalues --- 0.01860 0.01939 0.02042 0.02069 0.02097 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02212 0.02246 0.02271 0.02346 0.02373 Eigenvalues --- 0.02448 0.02518 0.02549 0.02603 0.02886 Eigenvalues --- 0.03026 0.03799 0.04543 0.05336 0.05485 Eigenvalues --- 0.05742 0.05874 0.06463 0.06563 0.07646 Eigenvalues --- 0.08076 0.08754 0.09248 0.10506 0.12139 Eigenvalues --- 0.12808 0.14541 0.15813 0.15887 0.15972 Eigenvalues --- 0.15999 0.16004 0.16016 0.16026 0.16133 Eigenvalues --- 0.16755 0.17322 0.18895 0.20386 0.21601 Eigenvalues --- 0.22020 0.22483 0.22711 0.22917 0.23741 Eigenvalues --- 0.23890 0.24386 0.24499 0.24616 0.24956 Eigenvalues --- 0.25009 0.25542 0.25993 0.27122 0.27818 Eigenvalues --- 0.29741 0.30218 0.31338 0.31715 0.33243 Eigenvalues --- 0.33532 0.33727 0.34352 0.34791 0.34968 Eigenvalues --- 0.35099 0.35245 0.35314 0.35381 0.35406 Eigenvalues --- 0.35428 0.35524 0.35676 0.35791 0.36002 Eigenvalues --- 0.36166 0.36612 0.37125 0.40415 0.42175 Eigenvalues --- 0.42543 0.44239 0.45806 0.46176 0.46504 Eigenvalues --- 0.47429 0.48125 0.48599 0.49852 0.50266 Eigenvalues --- 0.50481 0.51443 0.52461 0.54155 0.54213 Eigenvalues --- 0.56200 0.57333 0.57841 0.60287 0.61521 Eigenvalues --- 0.66122 0.68684 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=-4.70549272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69673 0.30327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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-0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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=-1.417548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669552 5.269925 7.278492 2 9 0 -1.115084 8.032214 3.889968 3 9 0 3.891424 9.710667 3.949327 4 8 0 3.114480 5.648245 4.846608 5 1 0 3.310372 5.419891 3.916267 6 7 0 5.280782 7.424245 0.936316 7 7 0 4.419019 6.009518 2.463423 8 7 0 4.982846 7.078434 3.075647 9 7 0 2.048244 7.513489 8.466229 10 7 0 -0.476379 9.384219 15.405887 11 6 0 4.621242 6.267886 1.183414 12 6 0 5.485277 7.908077 2.148363 13 6 0 4.947657 7.189113 4.523466 14 6 0 3.542156 6.942819 5.040572 15 6 0 2.431924 8.037994 4.930419 16 6 0 1.069218 7.566263 4.581814 17 6 0 0.118719 8.445183 4.213984 18 6 0 0.358921 9.865682 4.401143 19 6 0 1.646242 10.254508 4.347277 20 6 0 2.669022 9.406416 4.438408 21 6 0 3.080888 7.565691 6.292470 22 6 0 2.302070 6.892504 7.351523 23 6 0 1.021371 5.485235 8.851889 24 6 0 1.322217 6.728948 9.333540 25 6 0 0.937313 7.281651 10.646636 26 6 0 0.399034 6.469714 11.652116 27 6 0 0.031751 7.005739 12.875793 28 6 0 0.204917 8.373575 13.114538 29 6 0 0.748750 9.193471 12.120315 30 6 0 1.110743 8.647289 10.898920 31 6 0 -0.171922 8.933117 14.382034 32 1 0 4.280327 5.596849 0.408721 33 1 0 5.976212 8.836666 2.397691 34 1 0 0.844810 6.509521 4.642400 35 1 0 -0.460523 10.489157 4.752875 36 1 0 3.714615 8.343857 6.705538 37 1 0 0.453298 4.697136 9.323784 38 1 0 0.273973 5.404848 11.488660 39 1 0 -0.383012 6.370453 13.650117 40 1 0 0.883602 10.252704 12.308019 41 1 0 1.532971 9.275206 10.123522 42 1 0 5.318220 8.173750 4.796103 43 1 0 5.597739 6.424131 4.956771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978315 5.280705 0.000000 4 O 2.853946 4.948503 4.232260 0.000000 5 H 3.744241 5.139025 4.330066 0.977780 0.000000 6 N 7.609552 7.071124 4.029426 4.810138 4.096347 7 N 5.593877 6.062394 4.023030 2.740786 1.920290 8 N 5.649118 6.225557 2.980464 2.944917 2.500915 9 N 2.566653 5.587297 5.350449 4.209234 5.165102 10 N 9.358792 11.612590 12.265278 11.762234 12.730544 11 C 6.845318 6.583595 4.476120 4.009149 3.147373 12 C 6.916490 6.827398 3.005524 4.243589 3.747901 13 C 4.692486 6.153776 2.793474 2.416450 2.485868 14 C 3.363556 4.919405 2.995627 1.377117 1.907117 15 C 3.709025 3.696463 2.427038 2.486727 2.941877 16 C 3.592443 2.338147 3.600466 2.816382 3.173742 17 C 4.677452 1.340821 3.988081 4.147006 4.407684 18 C 5.578340 2.407404 3.564652 5.057502 5.358286 19 C 5.782615 3.573884 2.344135 4.860321 5.131143 20 C 5.116207 4.063087 1.351309 3.806430 4.071405 21 C 2.869609 4.857555 3.278446 2.401717 3.209901 22 C 1.743036 4.995823 4.695000 2.912523 3.871207 23 C 1.715247 5.972621 7.080013 4.522162 5.440970 24 C 2.544132 6.105031 6.669424 4.951029 5.917198 25 C 3.990940 7.101284 7.712382 6.406902 7.375325 26 C 4.709808 8.061321 9.057236 7.373154 8.331949 27 C 6.084835 9.116684 10.094330 8.707114 9.671473 28 C 6.770320 9.324786 9.968914 9.178870 10.147724 29 C 6.299631 8.518275 8.769774 8.430429 9.386598 30 C 4.982605 7.379569 7.560410 7.045546 8.000745 31 C 8.201848 10.572825 11.223045 10.607317 11.575898 32 H 7.356411 6.867353 5.441565 4.588756 3.643488 33 H 7.422343 7.291125 2.741859 4.934849 4.592072 34 H 3.027504 2.593440 4.473203 2.436165 2.791694 35 H 6.177082 2.685075 4.493459 6.018626 6.373148 36 H 3.736257 5.599155 3.081579 3.328980 4.061160 37 H 2.447566 6.565739 8.114246 5.294488 6.158449 38 H 4.437495 8.159207 9.405720 7.228041 8.158498 39 H 6.783935 9.927632 11.114547 9.500306 10.454305 40 H 7.123338 8.932463 8.899917 9.047128 9.983326 41 H 4.914787 6.885813 6.623640 6.595593 7.520148 42 H 5.282730 6.498347 2.261613 3.352193 3.519844 43 H 4.706722 6.984697 3.837678 2.603980 2.706141 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626928 6.153010 0.000000 10 N 15.695697 14.242925 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426471 12 C 1.320973 2.200158 1.341864 7.203078 14.611033 13 C 3.610250 2.432011 1.452469 4.904813 12.355798 14 C 4.483247 2.877783 2.440268 3.780551 11.381952 15 C 4.944243 3.761560 3.296686 3.595034 10.954724 16 C 5.571992 4.258192 4.221730 4.006240 11.083970 17 C 6.199381 5.243044 5.179145 4.761586 11.246983 18 C 6.495411 5.925298 5.559350 4.991147 11.046896 19 C 5.731922 5.408987 4.778851 4.963925 11.294059 20 C 4.797389 4.301392 3.553927 4.493537 11.409629 21 C 5.792057 4.344406 3.768662 2.407137 9.950657 22 C 7.092979 5.399505 5.050173 1.301007 8.877005 23 C 9.195577 7.254748 7.183073 2.305866 7.771759 24 C 9.309513 7.570090 7.258344 1.376535 6.867228 25 C 10.638438 8.983627 8.586472 2.458066 5.391641 26 C 11.814016 10.040126 9.743597 3.736206 4.832338 27 C 13.049084 11.342752 10.980049 4.875275 3.509521 28 C 13.227801 11.695883 11.193093 5.073892 2.595351 29 C 12.196365 10.810365 10.208182 4.226508 3.511739 30 C 10.869156 9.437168 8.868940 2.842956 4.834746 31 C 14.587530 13.102575 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182874 33 H 2.148062 3.228303 2.130206 7.348937 14.530964 34 H 5.852318 4.215793 4.461134 4.132539 11.218828 35 H 7.544693 7.008472 6.639005 5.379359 10.710173 36 H 6.048346 4.892940 4.047939 2.562486 9.713025 37 H 10.054420 8.032051 8.076299 3.348298 7.734664 38 H 11.853188 9.949971 9.785354 4.090171 5.634101 39 H 13.958144 12.179158 11.879102 5.838684 3.489160 40 H 12.516030 11.288041 10.588507 4.859942 3.492936 41 H 10.093409 8.813121 8.148619 2.473009 5.652677 42 H 3.932062 3.306638 2.066921 4.959689 12.149491 43 H 4.155087 2.788919 2.084426 5.109003 12.443515 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615566 1.517726 0.000000 15 C 4.686837 4.132757 2.686098 1.563380 0.000000 16 C 5.084464 5.053722 3.897170 2.591248 1.483585 17 C 5.847879 5.775398 4.999213 3.828872 2.455605 18 C 6.439355 5.931844 5.313707 4.368636 2.813879 19 C 5.895237 5.007910 4.508551 3.878458 2.422867 20 C 4.925091 3.926910 3.180541 2.682214 1.473387 21 C 5.491761 4.803326 2.599233 1.472408 1.580951 22 C 6.619235 6.183613 3.883943 2.623136 2.681558 23 C 8.507474 8.410344 6.087213 4.796357 4.887142 24 C 8.804583 8.387382 6.040892 4.837711 4.725730 25 C 10.205470 9.659039 7.320152 6.190958 5.956597 26 C 11.289884 10.874745 8.486763 7.335909 7.195370 27 C 12.582511 12.067847 9.693354 8.585895 8.363931 28 C 12.895332 12.180144 9.884485 8.852862 8.488344 29 C 11.965411 11.114260 8.908445 7.936707 7.474143 30 C 10.600765 9.810976 7.582519 6.567894 6.143270 31 C 14.292706 13.517297 11.244688 10.247858 9.844505 32 H 1.080122 3.133693 4.462259 4.879608 5.460910 33 H 3.147863 1.079564 2.879457 4.061539 4.428833 34 H 5.126832 5.450699 4.160450 2.760790 2.222188 35 H 7.508962 6.985556 6.339662 5.355438 3.795519 36 H 5.968708 4.908462 2.759577 2.182834 2.211310 37 H 9.279259 9.333683 7.032231 5.738471 5.863272 38 H 11.217918 10.984762 8.575596 7.390820 7.389231 39 H 13.433977 13.003517 10.601037 9.479389 9.313307 40 H 12.393771 11.396987 9.300612 8.416593 7.856922 41 H 9.925065 9.005161 6.882768 5.942494 5.413606 42 H 4.143624 2.666274 1.086811 2.174709 2.892607 43 H 3.900792 3.178348 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723983 4.034375 3.615483 2.644890 22 C 3.105667 4.125771 4.617398 4.556169 3.865313 23 C 4.750422 5.575503 6.279832 6.589989 6.129374 24 C 4.831563 5.532063 5.924152 6.115340 5.739776 25 C 6.072929 6.588088 6.783652 7.001598 6.786422 26 C 7.186149 7.701095 8.006923 8.321110 8.112622 27 C 8.377387 8.781030 8.950196 9.268045 9.160126 28 C 8.614300 8.901260 8.841570 9.081861 9.078205 29 C 7.718777 7.966614 7.758186 7.896291 7.921142 30 C 6.409070 6.761163 6.653632 6.767122 6.689000 31 C 9.972615 10.183899 10.038409 10.283392 10.352327 32 H 5.621789 6.317596 7.038451 6.644127 5.774728 33 H 5.519321 6.145112 6.051996 4.955785 3.927677 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375908 4.345902 3.672894 2.713332 37 H 5.576516 6.345854 7.138289 7.554676 7.138183 38 H 7.280704 7.885978 8.374912 8.740805 8.453097 39 H 9.261374 9.674546 9.915170 10.283316 10.167967 40 H 8.182033 8.328600 7.933710 7.997189 8.113858 41 H 5.817739 6.132836 5.871343 5.859766 5.798995 42 H 4.297556 5.239022 5.254834 4.244341 2.943750 43 H 4.685357 5.886938 6.292711 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796291 29 C 6.484776 5.518028 4.950551 3.764155 2.421228 30 C 5.125496 4.133105 3.767879 2.484989 1.399533 31 C 8.825626 7.727408 6.625281 5.707724 4.232133 32 H 6.319295 7.334488 9.050985 9.470187 10.900880 33 H 5.016730 6.466802 8.799955 8.614414 9.790488 34 H 2.972923 3.099941 4.335912 4.720472 6.054386 35 H 4.843407 5.226931 6.636050 6.188685 6.854083 36 H 1.085254 2.125795 4.475724 3.903574 4.936997 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288753 4.841715 2.741830 2.737992 2.161346 39 H 8.219621 6.866912 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890040 4.632145 3.404443 41 H 4.471627 3.735340 4.030220 2.674308 2.145395 42 H 2.759439 4.155589 6.491565 6.216416 7.363214 43 H 3.069494 4.100688 6.082484 6.126101 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246254 13.629269 12.750261 11.375224 33 H 11.061273 12.185217 12.180850 11.044595 9.796915 34 H 7.023989 8.288309 8.698350 7.945567 6.617010 35 H 8.030834 8.852024 8.650776 7.577620 6.605696 36 H 6.242926 7.309315 7.307130 6.232015 4.945369 37 H 2.926791 4.257243 5.286560 5.303293 4.303138 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608545 9.725862 9.766379 8.692754 7.427751 43 H 8.476807 9.696876 9.971561 9.082858 7.770760 31 32 33 34 35 31 C 0.000000 32 H 15.040169 0.000000 33 H 13.469719 4.162744 0.000000 34 H 10.088015 5.528090 6.065114 0.000000 35 H 9.758343 8.079728 7.050473 4.189702 0.000000 36 H 8.624441 6.893184 4.890320 3.982099 5.083992 37 H 6.627242 9.743407 9.777988 5.035214 7.434769 38 H 4.584662 11.783581 11.266704 6.958264 8.471156 39 H 2.673483 14.059863 13.158230 9.092076 9.804624 40 H 2.675253 13.221498 11.231849 8.530806 7.677420 41 H 4.599849 10.745028 8.923181 6.177806 5.855898 42 H 11.072867 5.192953 2.573867 4.775425 6.225500 43 H 11.332237 4.806738 3.537295 4.764080 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584379 2.284666 0.000000 39 H 8.301328 4.713444 2.456810 0.000000 40 H 6.560954 6.321009 4.954261 4.298536 0.000000 41 H 4.160480 4.771164 4.292826 4.954337 2.479760 42 H 2.499286 7.500281 8.826186 10.684076 8.967540 43 H 3.207755 6.965529 8.488051 10.552086 9.535298 41 42 43 41 H 0.000000 42 H 6.627421 0.000000 43 H 7.165633 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894340986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553505732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000008 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3291 3181. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001314 -0.000000029 0.000000195 2 9 -0.000000423 -0.000001899 -0.000000038 3 9 -0.000001396 0.000000718 -0.000000039 4 8 0.000001106 0.000000389 0.000000047 5 1 0.000001042 0.000000400 0.000000261 6 7 -0.000000264 0.000001380 -0.000000265 7 7 0.000001061 0.000000975 0.000000042 8 7 0.000000056 0.000001201 0.000000067 9 7 0.000000236 0.000000136 -0.000000312 10 7 -0.000000784 -0.000000818 -0.000000040 11 6 0.000000761 0.000000712 0.000000146 12 6 -0.000000382 0.000001253 0.000000071 13 6 0.000000245 0.000001331 -0.000000091 14 6 0.000000113 0.000000235 0.000000055 15 6 -0.000000109 0.000000390 0.000000051 16 6 -0.000000014 -0.000000726 0.000000233 17 6 -0.000000334 -0.000001517 0.000000089 18 6 -0.000001309 -0.000000894 -0.000000165 19 6 -0.000001201 -0.000000463 -0.000000225 20 6 -0.000000853 -0.000000012 -0.000000248 21 6 -0.000000033 0.000000410 -0.000000186 22 6 0.000000281 0.000000089 -0.000000067 23 6 0.000001153 -0.000000571 -0.000000000 24 6 0.000000326 -0.000000467 0.000000255 25 6 0.000000233 -0.000000354 0.000000070 26 6 0.000000565 -0.000000622 0.000000228 27 6 0.000000407 -0.000000521 0.000000078 28 6 -0.000000301 -0.000000598 0.000000032 29 6 -0.000000787 -0.000000486 0.000000150 30 6 -0.000000433 -0.000000195 0.000000046 31 6 -0.000000499 -0.000000808 -0.000000321 32 1 0.000000933 0.000000674 0.000000076 33 1 -0.000000768 0.000001754 -0.000000115 34 1 0.000000526 -0.000000729 0.000000071 35 1 -0.000001611 -0.000001449 -0.000000146 36 1 -0.000000441 0.000000767 -0.000000106 37 1 0.000001534 -0.000000744 0.000000234 38 1 0.000001126 -0.000000680 0.000000156 39 1 0.000000699 -0.000000863 0.000000049 40 1 -0.000001227 -0.000000359 -0.000000167 41 1 -0.000000753 -0.000000096 -0.000000144 42 1 -0.000000345 0.000001447 -0.000000075 43 1 0.000000547 0.000001637 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000120 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 20 110 DE= 4.50D-11 DEPred=-1.42D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00223 0.00243 0.00500 0.00829 0.01028 Eigenvalues --- 0.01346 0.01558 0.01572 0.01635 0.01824 Eigenvalues --- 0.01861 0.01938 0.02020 0.02068 0.02095 Eigenvalues --- 0.02112 0.02151 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02246 0.02279 0.02347 0.02382 Eigenvalues --- 0.02457 0.02520 0.02552 0.02605 0.02884 Eigenvalues --- 0.03028 0.03792 0.04659 0.05330 0.05460 Eigenvalues --- 0.05751 0.05895 0.06472 0.06575 0.07664 Eigenvalues --- 0.08045 0.08764 0.09248 0.10552 0.12265 Eigenvalues --- 0.12804 0.14569 0.15809 0.15892 0.15972 Eigenvalues --- 0.15999 0.16004 0.16018 0.16026 0.16130 Eigenvalues --- 0.16812 0.17319 0.18901 0.20387 0.21567 Eigenvalues --- 0.22023 0.22466 0.22721 0.22930 0.23752 Eigenvalues --- 0.23893 0.24330 0.24499 0.24604 0.24957 Eigenvalues --- 0.25007 0.25575 0.25991 0.27046 0.27829 Eigenvalues --- 0.29756 0.30301 0.31353 0.31708 0.33215 Eigenvalues --- 0.33474 0.33787 0.34349 0.34774 0.34955 Eigenvalues --- 0.35090 0.35247 0.35316 0.35382 0.35405 Eigenvalues --- 0.35428 0.35520 0.35679 0.35793 0.36002 Eigenvalues --- 0.36201 0.36608 0.37120 0.40411 0.42173 Eigenvalues --- 0.42545 0.44120 0.45806 0.46155 0.46505 Eigenvalues --- 0.47356 0.48142 0.48657 0.49833 0.50068 Eigenvalues --- 0.50498 0.51378 0.52469 0.54172 0.54217 Eigenvalues --- 0.56115 0.57259 0.57871 0.60306 0.61535 Eigenvalues --- 0.66077 0.68398 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.09319878D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23291355D-03 Quartic linear search produced a step of -0.86928. Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 -0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 -0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 -0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 -0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R46 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 -0.00000 -0.00000 -0.00000 1.55264 A2 1.86642 0.00000 0.00000 -0.00000 0.00000 1.86643 A3 1.79340 -0.00000 -0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A6 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00239 -0.00000 0.00000 -0.00000 0.00000 2.00240 A10 2.15729 -0.00000 -0.00000 0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 -0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 -0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 0.00000 1.88687 A17 1.90424 -0.00000 -0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.523596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669569 5.269923 7.278493 2 9 0 -1.115096 8.032196 3.889990 3 9 0 3.891402 9.710674 3.949308 4 8 0 3.114489 5.648248 4.846609 5 1 0 3.310388 5.419890 3.916270 6 7 0 5.280782 7.424240 0.936312 7 7 0 4.419041 6.009509 2.463428 8 7 0 4.982849 7.078440 3.075645 9 7 0 2.048243 7.513492 8.466226 10 7 0 -0.476377 9.384221 15.405885 11 6 0 4.621262 6.267871 1.183417 12 6 0 5.485268 7.908083 2.148355 13 6 0 4.947656 7.189128 4.523463 14 6 0 3.542157 6.942826 5.040569 15 6 0 2.431920 8.037996 4.930418 16 6 0 1.069213 7.566257 4.581821 17 6 0 0.118707 8.445172 4.213999 18 6 0 0.358903 9.865673 4.401157 19 6 0 1.646221 10.254504 4.347280 20 6 0 2.669007 9.406418 4.438403 21 6 0 3.080889 7.565698 6.292467 22 6 0 2.302075 6.892507 7.351521 23 6 0 1.021386 5.485232 8.851888 24 6 0 1.322221 6.728948 9.333538 25 6 0 0.937314 7.281651 10.646633 26 6 0 0.398986 6.469724 11.652095 27 6 0 0.031704 7.005750 12.875773 28 6 0 0.204919 8.373576 13.114536 29 6 0 0.748799 9.193462 12.120331 30 6 0 1.110790 8.647280 10.898935 31 6 0 -0.171920 8.933118 14.382032 32 1 0 4.280359 5.596823 0.408729 33 1 0 5.976187 8.836682 2.397678 34 1 0 0.844812 6.509513 4.642406 35 1 0 -0.460541 10.489143 4.752897 36 1 0 3.714613 8.343866 6.705534 37 1 0 0.453321 4.697127 9.323785 38 1 0 0.273882 5.404865 11.488626 39 1 0 -0.383098 6.370471 13.650081 40 1 0 0.883688 10.252688 12.308048 41 1 0 1.533054 9.275190 10.123551 42 1 0 5.318212 8.173768 4.796095 43 1 0 5.597744 6.424153 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183287 0.000000 3 F 5.978318 5.280703 0.000000 4 O 2.853942 4.948507 4.232263 0.000000 5 H 3.744238 5.139041 4.330069 0.977780 0.000000 6 N 7.609547 7.071144 4.029430 4.810134 4.096343 7 N 5.593874 6.062426 4.023042 2.740787 1.920289 8 N 5.649114 6.225571 2.980470 2.944915 2.500912 9 N 2.566653 5.587280 5.350457 4.209234 5.165102 10 N 9.358794 11.612569 12.265285 11.762233 12.730544 11 C 6.845315 6.583629 4.476130 4.009148 3.147371 12 C 6.916484 6.827408 3.005524 4.243585 3.747897 13 C 4.692482 6.153781 2.793479 2.416451 2.485866 14 C 3.363553 4.919407 2.995632 1.377117 1.907117 15 C 3.709024 3.696464 2.427039 2.486728 2.941883 16 C 3.592439 2.338148 3.600465 2.816385 3.173754 17 C 4.677446 1.340821 3.988080 4.147010 4.407698 18 C 5.578335 2.407405 3.564652 5.057505 5.358299 19 C 5.782611 3.573882 2.344135 4.860322 5.131151 20 C 5.116207 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857551 3.278452 2.401718 3.209902 22 C 1.743036 4.995812 4.695006 2.912522 3.871208 23 C 1.715247 5.972605 7.080018 4.522159 5.440968 24 C 2.544133 6.105012 6.669431 4.951027 5.917198 25 C 3.990941 7.101262 7.712389 6.406901 7.375325 26 C 4.709809 8.061268 9.057244 7.373156 8.331951 27 C 6.084837 9.116635 10.094338 8.707115 9.671474 28 C 6.770322 9.324764 9.968922 9.178869 10.147724 29 C 6.299633 8.518283 8.769782 8.430425 9.386597 30 C 4.982607 7.379581 7.560419 7.045542 8.000743 31 C 8.201850 10.572804 11.223052 10.607316 11.575898 32 H 7.356408 6.867398 5.441577 4.588755 3.643486 33 H 7.422337 7.291124 2.741851 4.934844 4.592066 34 H 3.027501 2.593440 4.473201 2.436167 2.791705 35 H 6.177075 2.685077 4.493459 6.018628 6.373160 36 H 3.736256 5.599152 3.081590 3.328980 4.061161 37 H 2.447565 6.565725 8.114251 5.294484 6.158445 38 H 4.437496 8.159129 9.405730 7.228048 8.158502 39 H 6.783936 9.927564 11.114554 9.500308 10.454307 40 H 7.123340 8.932492 8.899924 9.047122 9.983323 41 H 4.914789 6.885855 6.623649 6.595587 7.520145 42 H 5.282728 6.498348 2.261618 3.352193 3.519843 43 H 4.706717 6.984701 3.837683 2.603981 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194930 6.626932 6.153011 0.000000 10 N 15.695699 14.242927 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426475 12 C 1.320973 2.200158 1.341864 7.203078 14.611033 13 C 3.610250 2.432011 1.452469 4.904813 12.355795 14 C 4.483247 2.877787 2.440268 3.780551 11.381951 15 C 4.944249 3.761575 3.296691 3.595031 10.954721 16 C 5.572003 4.258215 4.221738 4.006231 11.083962 17 C 6.199399 5.243073 5.179158 4.761572 11.246966 18 C 6.495433 5.925328 5.559364 4.991133 11.046878 19 C 5.731940 5.409012 4.778862 4.963918 11.294049 20 C 4.797399 4.301410 3.553935 4.493537 11.409627 21 C 5.792058 4.344411 3.768662 2.407138 9.950656 22 C 7.092979 5.399508 5.050172 1.301007 8.877004 23 C 9.195573 7.254747 7.183070 2.305865 7.771762 24 C 9.309514 7.570092 7.258344 1.376535 6.867229 25 C 10.638439 8.983630 8.586472 2.458066 5.391642 26 C 11.814019 10.040132 9.743605 3.736210 4.832338 27 C 13.049087 11.342757 10.980055 4.875278 3.509521 28 C 13.227803 11.695885 11.193093 5.073891 2.595351 29 C 12.196364 10.810366 10.208175 4.226504 3.511739 30 C 10.869155 9.437168 8.868933 2.842950 4.834747 31 C 14.587531 13.102577 12.563672 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182880 33 H 2.148062 3.228302 2.130206 7.348935 14.530961 34 H 5.852323 4.215810 4.461139 4.132532 11.218822 35 H 7.544716 7.008502 6.639018 5.379341 10.710148 36 H 6.048349 4.892944 4.047940 2.562488 9.713024 37 H 10.054414 8.032047 8.076294 3.348298 7.734670 38 H 11.853196 9.949981 9.785370 4.090179 5.634100 39 H 13.958148 12.179164 11.879112 5.838688 3.489160 40 H 12.516027 11.288039 10.588495 4.859936 3.492937 41 H 10.093406 8.813119 8.148605 2.472999 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149490 43 H 4.155087 2.788914 2.084426 5.109000 12.443508 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615564 1.517726 0.000000 15 C 4.686851 4.132757 2.686098 1.563380 0.000000 16 C 5.084486 5.053725 3.897173 2.591248 1.483586 17 C 5.847911 5.775406 4.999216 3.828873 2.455606 18 C 6.439389 5.931854 5.313710 4.368637 2.813880 19 C 5.895264 5.007918 4.508553 3.878458 2.422866 20 C 4.925109 3.926913 3.180543 2.682216 1.473387 21 C 5.491766 4.803325 2.599231 1.472408 1.580950 22 C 6.619238 6.183611 3.883941 2.623135 2.681557 23 C 8.507472 8.410340 6.087210 4.796355 4.887140 24 C 8.804585 8.387381 6.040891 4.837710 4.725728 25 C 10.205472 9.659038 7.320151 6.190958 5.956594 26 C 11.289888 10.874751 8.486775 7.335914 7.195363 27 C 12.582515 12.067852 9.693363 8.585899 8.363924 28 C 12.895335 12.180143 9.884483 8.852861 8.488341 29 C 11.965414 11.114254 8.908432 7.936702 7.474145 30 C 10.600768 9.810969 7.582506 6.567889 6.143274 31 C 14.292710 13.517297 11.244685 10.247857 9.844503 32 H 1.080122 3.133693 4.462259 4.879611 5.460927 33 H 3.147863 1.079565 2.879457 4.061535 4.428826 34 H 5.126847 5.450698 4.160451 2.760790 2.222188 35 H 7.508997 6.985567 6.339664 5.355437 3.795519 36 H 5.968713 4.908462 2.759575 2.182834 2.211311 37 H 9.279254 9.333677 7.032227 5.738468 5.863270 38 H 11.217923 10.984775 8.575619 7.390831 7.389221 39 H 13.433981 13.003525 10.601052 9.479395 9.313297 40 H 12.393774 11.396976 9.300591 8.416584 7.856927 41 H 9.925068 9.005149 6.882743 5.942485 5.413616 42 H 4.143624 2.666275 1.086811 2.174709 2.892605 43 H 3.900789 3.178351 1.093416 2.121670 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723979 4.034370 3.615480 2.644891 22 C 3.105661 4.125762 4.617389 4.556164 3.865313 23 C 4.750414 5.575491 6.279821 6.589982 6.129373 24 C 4.831554 5.532047 5.924137 6.115332 5.739776 25 C 6.072919 6.588071 6.783635 7.001589 6.786422 26 C 7.186124 7.701054 8.006883 8.321086 8.112615 27 C 8.377364 8.780992 8.950158 9.268023 9.160119 28 C 8.614291 8.901243 8.841552 9.081851 9.078204 29 C 7.718782 7.966620 7.758191 7.896296 7.921147 30 C 6.409078 6.761172 6.653641 6.767129 6.689007 31 C 9.972606 10.183882 10.038391 10.283382 10.352325 32 H 5.621816 6.317635 7.038493 6.644160 5.774750 33 H 5.519316 6.145109 6.051994 4.955782 3.927670 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088082 2.158246 3.326450 36 H 3.480370 4.375905 4.345899 3.672893 2.713336 37 H 5.576510 6.345843 7.138281 7.554671 7.138183 38 H 7.280668 7.885920 8.374858 8.740773 8.453088 39 H 9.261343 9.674495 9.915120 10.283285 10.167957 40 H 8.182049 8.328622 7.933732 7.997204 8.113868 41 H 5.817764 6.132871 5.871379 5.859792 5.799010 42 H 4.297555 5.239022 5.254833 4.244339 2.943749 43 H 4.685359 5.886941 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309038 5.213379 4.271898 2.796292 29 C 6.484771 5.518025 4.950555 3.764155 2.421228 30 C 5.125491 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319301 7.334492 9.050983 9.470190 10.900884 33 H 5.016725 6.466799 8.799950 8.614412 9.790486 34 H 2.972922 3.099936 4.335905 4.720465 6.054378 35 H 4.843401 5.226919 6.636035 6.188665 6.854059 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841722 2.741825 2.737994 2.161347 39 H 8.219627 6.866916 5.077291 4.655015 3.405061 40 H 6.945129 6.153843 5.890046 4.632145 3.404443 41 H 4.471617 3.735334 4.030225 2.674308 2.145395 42 H 2.759438 4.155589 6.491565 6.216417 7.363215 43 H 3.069489 4.100684 6.082479 6.126097 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926454 13.246257 13.629274 12.750269 11.375231 33 H 11.061280 12.185223 12.180848 11.044585 9.796904 34 H 7.023966 8.288288 8.698344 7.945575 6.617020 35 H 8.030782 8.851974 8.650750 7.577623 6.605705 36 H 6.242937 7.309324 7.307130 6.232005 4.945358 37 H 2.926787 4.257243 5.286566 5.303302 4.303147 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608560 9.725874 9.766379 8.692741 7.427737 43 H 8.476821 9.696886 9.971555 9.082836 7.770736 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469716 4.162744 0.000000 34 H 10.088009 5.528110 6.065107 0.000000 35 H 9.758317 8.079772 7.050471 4.189703 0.000000 36 H 8.624441 6.893190 4.890318 3.982098 5.083986 37 H 6.627248 9.743403 9.777982 5.035209 7.434757 38 H 4.584661 11.783582 11.266720 6.958228 8.471086 39 H 2.673483 14.059864 13.158240 9.092047 9.804558 40 H 2.675254 13.221507 11.231832 8.530823 7.677446 41 H 4.599849 10.745037 8.923163 6.177831 5.855939 42 H 11.072866 5.192954 2.573867 4.775424 6.225497 43 H 11.332230 4.806734 3.537299 4.764082 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584400 2.284650 0.000000 39 H 8.301341 4.713440 2.456809 0.000000 40 H 6.560937 6.321020 4.954261 4.298536 0.000000 41 H 4.160457 4.771175 4.292826 4.954337 2.479759 42 H 2.499284 7.500279 8.826215 10.684096 8.967516 43 H 3.207748 6.965522 8.488083 10.552107 9.535263 41 42 43 41 H 0.000000 42 H 6.627393 0.000000 43 H 7.165592 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892776917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551941827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000060 -0.000035 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000030 -0.000025 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3380. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3380. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001180 -0.000000159 0.000000172 2 9 -0.000000260 -0.000001892 0.000000025 3 9 -0.000001076 0.000000639 -0.000000164 4 8 0.000000919 0.000000361 0.000000082 5 1 0.000001047 0.000000354 0.000000063 6 7 0.000000042 0.000001198 -0.000000078 7 7 0.000000847 0.000000863 0.000000121 8 7 0.000000163 0.000001222 -0.000000024 9 7 0.000000110 0.000000053 0.000000019 10 7 -0.000000749 -0.000000826 -0.000000071 11 6 0.000000456 0.000000925 0.000000053 12 6 -0.000000296 0.000001420 0.000000007 13 6 0.000000159 0.000001243 -0.000000086 14 6 0.000000470 0.000000693 0.000000023 15 6 -0.000000397 -0.000000101 -0.000000055 16 6 0.000000027 -0.000000771 0.000000046 17 6 -0.000000566 -0.000001108 -0.000000040 18 6 -0.000001245 -0.000001242 -0.000000144 19 6 -0.000001376 -0.000000338 -0.000000185 20 6 -0.000000942 0.000000123 -0.000000091 21 6 -0.000000056 0.000000380 0.000000091 22 6 0.000000438 0.000000069 -0.000000034 23 6 0.000001049 -0.000000459 0.000000144 24 6 0.000000494 -0.000000329 0.000000081 25 6 0.000000208 -0.000000405 0.000000073 26 6 0.000000678 -0.000000600 0.000000127 27 6 0.000000411 -0.000000655 0.000000082 28 6 -0.000000279 -0.000000627 -0.000000028 29 6 -0.000000759 -0.000000416 -0.000000043 30 6 -0.000000524 -0.000000260 -0.000000060 31 6 -0.000000598 -0.000000720 -0.000000076 32 1 0.000000941 0.000000662 0.000000075 33 1 -0.000000753 0.000001706 -0.000000156 34 1 0.000000521 -0.000000822 0.000000106 35 1 -0.000001527 -0.000001470 -0.000000158 36 1 -0.000000385 0.000000842 -0.000000089 37 1 0.000001520 -0.000000726 0.000000225 38 1 0.000001222 -0.000000694 0.000000166 39 1 0.000000759 -0.000000878 0.000000127 40 1 -0.000001285 -0.000000313 -0.000000155 41 1 -0.000000812 -0.000000105 -0.000000117 42 1 -0.000000382 0.000001517 -0.000000096 43 1 0.000000604 0.000001647 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000047 Search for a local minimum. Step number 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 20 111 DE= -1.64D-11 DEPred=-6.52D-11 R= 2.51D-01 Trust test= 2.51D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00247 0.00364 0.00865 0.01010 Eigenvalues --- 0.01344 0.01563 0.01583 0.01621 0.01824 Eigenvalues --- 0.01860 0.01939 0.02046 0.02072 0.02098 Eigenvalues --- 0.02113 0.02151 0.02163 0.02196 0.02210 Eigenvalues --- 0.02213 0.02246 0.02270 0.02346 0.02387 Eigenvalues --- 0.02457 0.02519 0.02551 0.02610 0.02894 Eigenvalues --- 0.03022 0.03768 0.04625 0.05329 0.05464 Eigenvalues --- 0.05748 0.05902 0.06486 0.06584 0.07625 Eigenvalues --- 0.08041 0.08776 0.09249 0.10550 0.12160 Eigenvalues --- 0.12861 0.14596 0.15830 0.15903 0.15973 Eigenvalues --- 0.15999 0.16004 0.16018 0.16026 0.16129 Eigenvalues --- 0.16832 0.17336 0.18926 0.20395 0.21529 Eigenvalues --- 0.22026 0.22485 0.22732 0.22933 0.23750 Eigenvalues --- 0.23905 0.24373 0.24497 0.24622 0.24958 Eigenvalues --- 0.25005 0.25543 0.25986 0.27135 0.27846 Eigenvalues --- 0.29741 0.30342 0.31362 0.31673 0.33276 Eigenvalues --- 0.33467 0.33834 0.34351 0.34819 0.34956 Eigenvalues --- 0.35102 0.35244 0.35316 0.35382 0.35405 Eigenvalues --- 0.35428 0.35520 0.35677 0.35791 0.36002 Eigenvalues --- 0.36197 0.36620 0.37099 0.40412 0.42184 Eigenvalues --- 0.42546 0.44579 0.45800 0.46115 0.46524 Eigenvalues --- 0.47452 0.48105 0.48682 0.49743 0.50126 Eigenvalues --- 0.50511 0.51363 0.52469 0.54203 0.54223 Eigenvalues --- 0.56186 0.57280 0.57821 0.60329 0.61402 Eigenvalues --- 0.65935 0.68437 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.92364255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79200 0.20800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.360482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669541 5.269936 7.278484 2 9 0 -1.115089 8.032199 3.889954 3 9 0 3.891411 9.710678 3.949322 4 8 0 3.114485 5.648252 4.846611 5 1 0 3.310394 5.419888 3.916276 6 7 0 5.280775 7.424236 0.936319 7 7 0 4.419062 6.009494 2.463441 8 7 0 4.982852 7.078436 3.075654 9 7 0 2.048237 7.513495 8.466227 10 7 0 -0.476348 9.384205 15.405904 11 6 0 4.621276 6.267856 1.183429 12 6 0 5.485254 7.908087 2.148361 13 6 0 4.947655 7.189128 4.523471 14 6 0 3.542153 6.942828 5.040572 15 6 0 2.431917 8.038000 4.930414 16 6 0 1.069213 7.566261 4.581808 17 6 0 0.118711 8.445176 4.213973 18 6 0 0.358906 9.865677 4.401127 19 6 0 1.646225 10.254508 4.347263 20 6 0 2.669009 9.406421 4.438400 21 6 0 3.080879 7.565703 6.292466 22 6 0 2.302061 6.892513 7.351519 23 6 0 1.021362 5.485242 8.851881 24 6 0 1.322210 6.728952 9.333536 25 6 0 0.937312 7.281651 10.646636 26 6 0 0.398999 6.469719 11.652102 27 6 0 0.031725 7.005741 12.875783 28 6 0 0.204932 8.373568 13.114547 29 6 0 0.748796 9.193460 12.120337 30 6 0 1.110780 8.647281 10.898938 31 6 0 -0.171899 8.933106 14.382047 32 1 0 4.280384 5.596799 0.408743 33 1 0 5.976156 8.836696 2.397679 34 1 0 0.844811 6.509518 4.642394 35 1 0 -0.460542 10.489149 4.752854 36 1 0 3.714602 8.343872 6.705535 37 1 0 0.453290 4.697140 9.323775 38 1 0 0.273903 5.404859 11.488633 39 1 0 -0.383065 6.370458 13.650096 40 1 0 0.883679 10.252686 12.308054 41 1 0 1.533032 9.275196 10.123550 42 1 0 5.318210 8.173770 4.796101 43 1 0 5.597742 6.424155 4.956786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183281 0.000000 3 F 5.978312 5.280706 0.000000 4 O 2.853943 4.948504 4.232263 0.000000 5 H 3.744239 5.139043 4.330076 0.977780 0.000000 6 N 7.609538 7.071114 4.029434 4.810127 4.096334 7 N 5.593876 6.062434 4.023062 2.740788 1.920289 8 N 5.649113 6.225563 2.980476 2.944913 2.500908 9 N 2.566653 5.587304 5.350452 4.209233 5.165103 10 N 9.358793 11.612623 12.265283 11.762232 12.730545 11 C 6.845310 6.583621 4.476147 4.009143 3.147366 12 C 6.916477 6.827377 3.005517 4.243578 3.747889 13 C 4.692486 6.153777 2.793477 2.416451 2.485864 14 C 3.363554 4.919406 2.995630 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486729 2.941889 16 C 3.592432 2.338148 3.600467 2.816384 3.173759 17 C 4.677441 1.340821 3.988082 4.147008 4.407701 18 C 5.578332 2.407405 3.564652 5.057504 5.358302 19 C 5.782609 3.573883 2.344135 4.860323 5.131156 20 C 5.116202 4.063087 1.351309 3.806432 4.071417 21 C 2.869608 4.857554 3.278446 2.401717 3.209903 22 C 1.743036 4.995821 4.695001 2.912522 3.871208 23 C 1.715247 5.972615 7.080013 4.522159 5.440968 24 C 2.544133 6.105036 6.669426 4.951026 5.917198 25 C 3.990941 7.101297 7.712385 6.406900 7.375325 26 C 4.709809 8.061312 9.057239 7.373153 8.331949 27 C 6.084836 9.116684 10.094334 8.707112 9.671472 28 C 6.770321 9.324811 9.968919 9.178868 10.147724 29 C 6.299632 8.518322 8.769780 8.430426 9.386600 30 C 4.982607 7.379612 7.560416 7.045543 8.000746 31 C 8.201850 10.572854 11.223050 10.607315 11.575899 32 H 7.356404 6.867397 5.441599 4.588752 3.643483 33 H 7.422328 7.291080 2.741824 4.934836 4.592058 34 H 3.027493 2.593440 4.473203 2.436166 2.791710 35 H 6.177074 2.685076 4.493459 6.018629 6.373165 36 H 3.736258 5.599156 3.081580 3.328980 4.061161 37 H 2.447566 6.565732 8.114246 5.294484 6.158445 38 H 4.437495 8.159174 9.405724 7.228042 8.158498 39 H 6.783936 9.927618 11.114550 9.500304 10.454304 40 H 7.123339 8.932527 8.899923 9.047124 9.983327 41 H 4.914788 6.885877 6.623646 6.595590 7.520150 42 H 5.282732 6.498344 2.261609 3.352193 3.519841 43 H 4.706725 6.984700 3.837679 2.603983 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626936 6.153009 0.000000 10 N 15.695695 14.242930 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426477 12 C 1.320973 2.200158 1.341864 7.203070 14.611026 13 C 3.610250 2.432010 1.452469 4.904810 12.355789 14 C 4.483241 2.877792 2.440267 3.780550 11.381950 15 C 4.944239 3.761588 3.296690 3.595037 10.954732 16 C 5.571985 4.258226 4.221734 4.006244 11.083986 17 C 6.199374 5.243084 5.179152 4.761593 11.247008 18 C 6.495409 5.925340 5.559359 4.991156 11.046926 19 C 5.731923 5.409026 4.778860 4.963933 11.294081 20 C 4.797390 4.301426 3.553936 4.493542 11.409641 21 C 5.792052 4.344417 3.768662 2.407137 9.950656 22 C 7.092972 5.399511 5.050171 1.301007 8.877004 23 C 9.195565 7.254748 7.183068 2.305865 7.771761 24 C 9.309507 7.570094 7.258342 1.376535 6.867228 25 C 10.638433 8.983632 8.586469 2.458066 5.391642 26 C 11.814011 10.040130 9.743598 3.736209 4.832338 27 C 13.049080 11.342756 10.980049 4.875277 3.509521 28 C 13.227799 11.695888 11.193090 5.073892 2.595351 29 C 12.196363 10.810372 10.208176 4.226506 3.511739 30 C 10.869153 9.437175 8.868934 2.842952 4.834747 31 C 14.587527 13.102580 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182885 33 H 2.148062 3.228302 2.130206 7.348923 14.530949 34 H 5.852306 4.215820 4.461135 4.132542 11.218842 35 H 7.544691 7.008514 6.639013 5.379370 10.710210 36 H 6.048346 4.892949 4.047941 2.562485 9.713021 37 H 10.054406 8.032048 8.076293 3.348298 7.734669 38 H 11.853184 9.949975 9.785360 4.090176 5.634100 39 H 13.958139 12.179161 11.879104 5.838686 3.489160 40 H 12.516028 11.288048 10.588498 4.859938 3.492936 41 H 10.093406 8.813129 8.148610 2.473003 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149484 43 H 4.155091 2.788906 2.084426 5.108994 12.443493 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615556 1.517726 0.000000 15 C 4.686854 4.132743 2.686098 1.563381 0.000000 16 C 5.084485 5.053704 3.897171 2.591248 1.483585 17 C 5.847906 5.775378 4.999214 3.828873 2.455606 18 C 6.439387 5.931826 5.313709 4.368638 2.813880 19 C 5.895267 5.007895 4.508552 3.878459 2.422867 20 C 4.925117 3.926897 3.180543 2.682216 1.473386 21 C 5.491766 4.803317 2.599232 1.472408 1.580950 22 C 6.619236 6.183604 3.883941 2.623135 2.681558 23 C 8.507468 8.410332 6.087211 4.796355 4.887141 24 C 8.804584 8.387374 6.040889 4.837709 4.725732 25 C 10.205472 9.659031 7.320147 6.190957 5.956601 26 C 11.289884 10.874741 8.486766 7.335910 7.195370 27 C 12.582512 12.067842 9.693355 8.585896 8.363933 28 C 12.895336 12.180136 9.884478 8.852860 8.488351 29 C 11.965418 11.114249 8.908431 7.936704 7.474154 30 C 10.600772 9.810965 7.582506 6.567891 6.143281 31 C 14.292711 13.517290 11.244679 10.247856 9.844513 32 H 1.080122 3.133693 4.462258 4.879613 5.460934 33 H 3.147863 1.079564 2.879459 4.061525 4.428802 34 H 5.126844 5.450679 4.160450 2.760790 2.222188 35 H 7.508994 6.985539 6.339664 5.355440 3.795521 36 H 5.968715 4.908458 2.759575 2.182834 2.211310 37 H 9.279250 9.333670 7.032228 5.738468 5.863269 38 H 11.217916 10.984762 8.575608 7.390825 7.389228 39 H 13.433977 13.003514 10.601041 9.479390 9.313306 40 H 12.393780 11.396974 9.300592 8.416587 7.856937 41 H 9.925075 9.005148 6.882747 5.942489 5.413622 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900787 3.178358 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034375 3.615484 2.644890 22 C 3.105664 4.125769 4.617398 4.556170 3.865313 23 C 4.750416 5.575498 6.279830 6.589988 6.129373 24 C 4.831565 5.532066 5.924158 6.115345 5.739780 25 C 6.072935 6.588099 6.783665 7.001609 6.786429 26 C 7.186143 7.701088 8.006920 8.321110 8.112624 27 C 8.377386 8.781031 8.950200 9.268050 9.160130 28 C 8.614312 8.901279 8.841594 9.081879 9.078215 29 C 7.718800 7.966651 7.758228 7.896321 7.921158 30 C 6.409092 6.761198 6.653671 6.767150 6.689015 31 C 9.972628 10.183921 10.038436 10.283412 10.352338 32 H 5.621821 6.317638 7.038498 6.644170 5.774763 33 H 5.519285 6.145068 6.051951 4.955742 3.927639 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345904 3.672896 2.713333 37 H 5.576510 6.345848 7.138287 7.554674 7.138181 38 H 7.280687 7.885955 8.374894 8.740796 8.453095 39 H 9.261366 9.674536 9.915165 10.283314 10.167968 40 H 8.182065 8.328651 7.933767 7.997229 8.113879 41 H 5.817774 6.132889 5.871402 5.859808 5.799017 42 H 4.297553 5.239019 5.254831 4.244338 2.943746 43 H 4.685359 5.886940 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484773 5.518027 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319303 7.334492 9.050981 9.470190 10.900886 33 H 5.016714 6.466787 8.799940 8.614401 9.790474 34 H 2.972922 3.099939 4.335907 4.720474 6.054392 35 H 4.843408 5.226932 6.636049 6.188694 6.854100 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219625 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153845 5.890044 4.632145 3.404443 41 H 4.471621 3.735336 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216416 7.363212 43 H 3.069490 4.100685 6.082481 6.126093 7.404681 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246257 13.629278 12.750276 11.375237 33 H 11.061265 12.185209 12.180836 11.044576 9.796895 34 H 7.023983 8.288308 8.698362 7.945590 6.617032 35 H 8.030831 8.852030 8.650806 7.577672 6.605745 36 H 6.242931 7.309319 7.307126 6.232005 4.945359 37 H 2.926789 4.257244 5.286564 5.303299 4.303144 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608552 9.725866 9.766374 8.692741 7.427738 43 H 8.476807 9.696871 9.971543 9.082830 7.770733 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469704 4.162744 0.000000 34 H 10.088028 5.528112 6.065080 0.000000 35 H 9.758378 8.079776 7.050428 4.189703 0.000000 36 H 8.624437 6.893193 4.890309 3.982098 5.083994 37 H 6.627246 9.743399 9.777973 5.035208 7.434768 38 H 4.584661 11.783577 11.266704 6.958246 8.471134 39 H 2.673483 14.059862 13.158225 9.092068 9.804617 40 H 2.675253 13.221517 11.231824 8.530836 7.677492 41 H 4.599849 10.745046 8.923156 6.177838 5.855970 42 H 11.072860 5.192955 2.573867 4.775422 6.225497 43 H 11.332217 4.806729 3.537312 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584392 2.284657 0.000000 39 H 8.301334 4.713442 2.456809 0.000000 40 H 6.560939 6.321017 4.954261 4.298536 0.000000 41 H 4.160461 4.771171 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826203 10.684085 8.967518 43 H 3.207749 6.965526 8.488065 10.552088 9.535260 41 42 43 41 H 0.000000 42 H 6.627399 0.000000 43 H 7.165595 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889294632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548459632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000031 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2498 2426. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001212 -0.000000294 0.000000167 2 9 -0.000000272 -0.000001896 0.000000058 3 9 -0.000001119 0.000000730 -0.000000201 4 8 0.000000957 0.000000341 0.000000178 5 1 0.000001075 0.000000431 0.000000087 6 7 -0.000000014 0.000001137 0.000000261 7 7 0.000000452 0.000000659 0.000000024 8 7 0.000000306 0.000001296 0.000000010 9 7 -0.000000000 0.000000025 -0.000000055 10 7 -0.000000816 -0.000000799 -0.000000112 11 6 0.000000673 0.000001116 -0.000000117 12 6 -0.000000073 0.000001463 -0.000000460 13 6 0.000000098 0.000001243 0.000000193 14 6 0.000000270 0.000000717 0.000000062 15 6 -0.000000329 0.000000023 -0.000000037 16 6 0.000000038 -0.000000670 -0.000000099 17 6 -0.000000475 -0.000001143 -0.000000070 18 6 -0.000001202 -0.000001163 -0.000000077 19 6 -0.000001440 -0.000000437 -0.000000174 20 6 -0.000001095 0.000000014 -0.000000070 21 6 0.000000022 0.000000463 0.000000004 22 6 0.000000459 0.000000150 0.000000119 23 6 0.000001146 -0.000000512 0.000000228 24 6 0.000000499 -0.000000187 0.000000028 25 6 0.000000224 -0.000000377 0.000000029 26 6 0.000000656 -0.000000626 0.000000078 27 6 0.000000352 -0.000000812 0.000000056 28 6 -0.000000328 -0.000000608 -0.000000013 29 6 -0.000000683 -0.000000344 -0.000000173 30 6 -0.000000441 -0.000000294 -0.000000098 31 6 -0.000000558 -0.000000685 0.000000105 32 1 0.000000887 0.000000675 0.000000148 33 1 -0.000000702 0.000001598 -0.000000138 34 1 0.000000498 -0.000000850 0.000000101 35 1 -0.000001501 -0.000001513 -0.000000122 36 1 -0.000000425 0.000000707 -0.000000091 37 1 0.000001533 -0.000000728 0.000000228 38 1 0.000001203 -0.000000671 0.000000161 39 1 0.000000716 -0.000000870 0.000000128 40 1 -0.000001274 -0.000000290 -0.000000133 41 1 -0.000000799 -0.000000143 -0.000000061 42 1 -0.000000325 0.000001481 -0.000000115 43 1 0.000000594 0.000001645 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000066 Search for a local minimum. Step number 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 20 112 DE= 4.55D-12 DEPred=-9.36D-12 R=-4.86D-01 Trust test=-4.86D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00240 0.00351 0.00838 0.01012 Eigenvalues --- 0.01349 0.01562 0.01577 0.01625 0.01824 Eigenvalues --- 0.01860 0.01940 0.02049 0.02070 0.02098 Eigenvalues --- 0.02114 0.02151 0.02164 0.02196 0.02210 Eigenvalues --- 0.02213 0.02246 0.02274 0.02347 0.02380 Eigenvalues --- 0.02455 0.02520 0.02552 0.02604 0.02888 Eigenvalues --- 0.03074 0.03769 0.04617 0.05337 0.05474 Eigenvalues --- 0.05748 0.05885 0.06494 0.06582 0.07632 Eigenvalues --- 0.08054 0.08768 0.09245 0.10604 0.12144 Eigenvalues --- 0.12806 0.14577 0.15809 0.15890 0.15973 Eigenvalues --- 0.15998 0.16004 0.16018 0.16027 0.16130 Eigenvalues --- 0.16822 0.17320 0.18923 0.20394 0.21545 Eigenvalues --- 0.22021 0.22473 0.22699 0.22923 0.23744 Eigenvalues --- 0.23897 0.24373 0.24490 0.24614 0.24957 Eigenvalues --- 0.25009 0.25571 0.25990 0.27060 0.27804 Eigenvalues --- 0.29739 0.30284 0.31373 0.31688 0.33235 Eigenvalues --- 0.33499 0.33762 0.34346 0.34764 0.34959 Eigenvalues --- 0.35093 0.35245 0.35318 0.35379 0.35405 Eigenvalues --- 0.35428 0.35523 0.35676 0.35791 0.36001 Eigenvalues --- 0.36167 0.36612 0.37107 0.40413 0.42178 Eigenvalues --- 0.42544 0.44387 0.45811 0.46143 0.46491 Eigenvalues --- 0.47359 0.48121 0.48637 0.49812 0.50214 Eigenvalues --- 0.50512 0.51427 0.52449 0.54197 0.54217 Eigenvalues --- 0.56175 0.57294 0.57766 0.60325 0.61395 Eigenvalues --- 0.66051 0.68374 1.28455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.72498423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38734 0.61266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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 0.000014 0.000004 NO Predicted change in Energy=-2.008754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669560 5.269925 7.278492 2 9 0 -1.115089 8.032198 3.889975 3 9 0 3.891411 9.710673 3.949320 4 8 0 3.114487 5.648247 4.846609 5 1 0 3.310385 5.419890 3.916271 6 7 0 5.280777 7.424245 0.936314 7 7 0 4.419037 6.009511 2.463428 8 7 0 4.982848 7.078439 3.075647 9 7 0 2.048244 7.513491 8.466228 10 7 0 -0.476373 9.384219 15.405889 11 6 0 4.621255 6.267876 1.183418 12 6 0 5.485266 7.908085 2.148359 13 6 0 4.947657 7.189123 4.523465 14 6 0 3.542157 6.942823 5.040571 15 6 0 2.431921 8.037995 4.930419 16 6 0 1.069215 7.566258 4.581817 17 6 0 0.118713 8.445174 4.213988 18 6 0 0.358909 9.865674 4.401144 19 6 0 1.646228 10.254504 4.347274 20 6 0 2.669012 9.406417 4.438405 21 6 0 3.080888 7.565696 6.292468 22 6 0 2.302072 6.892506 7.351522 23 6 0 1.021378 5.485234 8.851888 24 6 0 1.322218 6.728948 9.333539 25 6 0 0.937314 7.281651 10.646635 26 6 0 0.398999 6.469721 11.652102 27 6 0 0.031718 7.005747 12.875780 28 6 0 0.204921 8.373575 13.114539 29 6 0 0.748787 9.193464 12.120329 30 6 0 1.110778 8.647282 10.898933 31 6 0 -0.171917 8.933117 14.382035 32 1 0 4.280350 5.596831 0.408728 33 1 0 5.976186 8.836683 2.397683 34 1 0 0.844812 6.509515 4.642405 35 1 0 -0.460536 10.489146 4.752876 36 1 0 3.714612 8.343864 6.705536 37 1 0 0.453309 4.697131 9.323784 38 1 0 0.273907 5.404860 11.488636 39 1 0 -0.383073 6.370465 13.650093 40 1 0 0.883667 10.252691 12.308042 41 1 0 1.533031 9.275195 10.123544 42 1 0 5.318215 8.173763 4.796099 43 1 0 5.597743 6.424146 4.956774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183288 0.000000 3 F 5.978315 5.280705 0.000000 4 O 2.853944 4.948504 4.232262 0.000000 5 H 3.744239 5.139034 4.330069 0.977780 0.000000 6 N 7.609547 7.071126 4.029428 4.810134 4.096343 7 N 5.593876 6.062413 4.023041 2.740787 1.920290 8 N 5.649115 6.225562 2.980468 2.944915 2.500912 9 N 2.566653 5.587292 5.350451 4.209234 5.165102 10 N 9.358794 11.612588 12.265279 11.762234 12.730545 11 C 6.845315 6.583611 4.476129 4.009147 3.147371 12 C 6.916485 6.827395 3.005521 4.243585 3.747897 13 C 4.692484 6.153777 2.793476 2.416450 2.485866 14 C 3.363554 4.919406 2.995630 1.377117 1.907117 15 C 3.709023 3.696463 2.427039 2.486728 2.941882 16 C 3.592438 2.338148 3.600466 2.816383 3.173750 17 C 4.677448 1.340821 3.988081 4.147008 4.407692 18 C 5.578337 2.407405 3.564652 5.057503 5.358293 19 C 5.782613 3.573883 2.344135 4.860322 5.131148 20 C 5.116206 4.063087 1.351309 3.806431 4.071410 21 C 2.869608 4.857553 3.278447 2.401718 3.209902 22 C 1.743036 4.995819 4.695002 2.912523 3.871208 23 C 1.715247 5.972613 7.080014 4.522160 5.440969 24 C 2.544133 6.105024 6.669426 4.951028 5.917198 25 C 3.990941 7.101277 7.712384 6.406901 7.375325 26 C 4.709809 8.061292 9.057238 7.373156 8.331951 27 C 6.084836 9.116659 10.094332 8.707115 9.671474 28 C 6.770321 9.324782 9.968916 9.178870 10.147724 29 C 6.299632 8.518292 8.769776 8.430427 9.386598 30 C 4.982607 7.379587 7.560413 7.045543 8.000744 31 C 8.201850 10.572822 11.223047 10.607317 11.575898 32 H 7.356408 6.867376 5.441577 4.588755 3.643486 33 H 7.422337 7.291112 2.741846 4.934844 4.592067 34 H 3.027499 2.593440 4.473203 2.436166 2.791702 35 H 6.177080 2.685075 4.493459 6.018628 6.373156 36 H 3.736257 5.599155 3.081582 3.328980 4.061161 37 H 2.447566 6.565731 8.114247 5.294486 6.158446 38 H 4.437495 8.159158 9.405724 7.228046 8.158501 39 H 6.783936 9.927593 11.114549 9.500307 10.454306 40 H 7.123339 8.932496 8.899919 9.047124 9.983324 41 H 4.914788 6.885853 6.623643 6.595589 7.520147 42 H 5.282729 6.498346 2.261613 3.352193 3.519843 43 H 4.706721 6.984699 3.837680 2.603981 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626931 6.153010 0.000000 10 N 15.695696 14.242927 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426473 12 C 1.320973 2.200158 1.341864 7.203076 14.611030 13 C 3.610250 2.432011 1.452469 4.904813 12.355795 14 C 4.483246 2.877787 2.440268 3.780551 11.381951 15 C 4.944243 3.761571 3.296688 3.595033 10.954723 16 C 5.571993 4.258208 4.221733 4.006236 11.083968 17 C 6.199383 5.243062 5.179150 4.761582 11.246981 18 C 6.495414 5.925316 5.559355 4.991145 11.046896 19 C 5.731925 5.409003 4.778855 4.963925 11.294060 20 C 4.797391 4.301405 3.553931 4.493538 11.409629 21 C 5.792056 4.344410 3.768661 2.407137 9.950656 22 C 7.092977 5.399508 5.050172 1.301007 8.877004 23 C 9.195572 7.254748 7.183070 2.305865 7.771761 24 C 9.309511 7.570092 7.258344 1.376535 6.867229 25 C 10.638436 8.983630 8.586471 2.458066 5.391642 26 C 11.814016 10.040130 9.743602 3.736209 4.832338 27 C 13.049084 11.342756 10.980053 4.875277 3.509521 28 C 13.227800 11.695885 11.193092 5.073892 2.595351 29 C 12.196362 10.810366 10.208176 4.226505 3.511739 30 C 10.869153 9.437168 8.868934 2.842952 4.834747 31 C 14.587528 13.102577 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228302 2.130206 7.348932 14.530958 34 H 5.852317 4.215806 4.461136 4.132534 11.218825 35 H 7.544696 7.008490 6.639010 5.379357 10.710172 36 H 6.048346 4.892943 4.047939 2.562487 9.713024 37 H 10.054414 8.032049 8.076296 3.348298 7.734669 38 H 11.853192 9.949979 9.785365 4.090177 5.634100 39 H 13.958145 12.179163 11.879109 5.838687 3.489160 40 H 12.516025 11.288040 10.588498 4.859938 3.492936 41 H 10.093404 8.813120 8.148609 2.473002 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149489 43 H 4.155088 2.788914 2.084426 5.109001 12.443509 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615563 1.517726 0.000000 15 C 4.686846 4.132753 2.686098 1.563380 0.000000 16 C 5.084476 5.053718 3.897171 2.591248 1.483585 17 C 5.847894 5.775394 4.999214 3.828873 2.455606 18 C 6.439371 5.931840 5.313708 4.368637 2.813880 19 C 5.895250 5.007906 4.508552 3.878458 2.422867 20 C 4.925102 3.926906 3.180542 2.682215 1.473387 21 C 5.491763 4.803323 2.599232 1.472408 1.580950 22 C 6.619236 6.183610 3.883942 2.623135 2.681557 23 C 8.507472 8.410339 6.087212 4.796356 4.887140 24 C 8.804584 8.387380 6.040891 4.837710 4.725728 25 C 10.205471 9.659036 7.320151 6.190958 5.956596 26 C 11.289886 10.874748 8.486771 7.335912 7.195365 27 C 12.582513 12.067848 9.693360 8.585897 8.363927 28 C 12.895333 12.180141 9.884484 8.852861 8.488343 29 C 11.965412 11.114253 8.908435 7.936704 7.474146 30 C 10.600767 9.810969 7.582510 6.567890 6.143273 31 C 14.292708 13.517294 11.244685 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879610 5.460921 33 H 3.147863 1.079564 2.879458 4.061534 4.428822 34 H 5.126841 5.450694 4.160450 2.760790 2.222188 35 H 7.508978 6.985553 6.339664 5.355439 3.795520 36 H 5.968711 4.908460 2.759575 2.182834 2.211310 37 H 9.279255 9.333677 7.032229 5.738469 5.863270 38 H 11.217921 10.984770 8.575613 7.390827 7.389224 39 H 13.433979 13.003521 10.601047 9.479393 9.313300 40 H 12.393772 11.396976 9.300597 8.416587 7.856927 41 H 9.925067 9.005150 6.882750 5.942487 5.413614 42 H 4.143624 2.666275 1.086811 2.174709 2.892606 43 H 3.900790 3.178352 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034375 3.615484 2.644891 22 C 3.105663 4.125767 4.617396 4.556168 3.865313 23 C 4.750416 5.575496 6.279828 6.589987 6.129373 24 C 4.831558 5.532057 5.924148 6.115338 5.739776 25 C 6.072924 6.588083 6.783648 7.001597 6.786423 26 C 7.186133 7.701072 8.006903 8.321098 8.112618 27 C 8.377374 8.781011 8.950178 9.268035 9.160122 28 C 8.614297 8.901256 8.841568 9.081861 9.078205 29 C 7.718784 7.966628 7.758201 7.896302 7.921147 30 C 6.409079 6.761178 6.653649 6.767134 6.689006 31 C 9.972612 10.183896 10.038408 10.283392 10.352327 32 H 5.621806 6.317617 7.038473 6.644145 5.774742 33 H 5.519310 6.145099 6.051982 4.955771 3.927664 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345903 3.672895 2.713334 37 H 5.576511 6.345848 7.138286 7.554674 7.138182 38 H 7.280680 7.885942 8.374881 8.740787 8.453091 39 H 9.261354 9.674517 9.915144 10.283300 10.167961 40 H 8.182048 8.328625 7.933738 7.997208 8.113867 41 H 5.817760 6.132869 5.871380 5.859792 5.799007 42 H 4.297555 5.239021 5.254833 4.244340 2.943749 43 H 4.685358 5.886940 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973671 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707725 4.232133 32 H 6.319299 7.334490 9.050983 9.470189 10.900882 33 H 5.016723 6.466797 8.799949 8.614410 9.790483 34 H 2.972922 3.099937 4.335905 4.720467 6.054381 35 H 4.843407 5.226929 6.636046 6.188681 6.854079 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288761 4.841720 2.741826 2.737994 2.161346 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945132 6.153845 5.890044 4.632145 3.404443 41 H 4.471620 3.735336 4.030224 2.674308 2.145395 42 H 2.759438 4.155589 6.491565 6.216417 7.363214 43 H 3.069492 4.100687 6.082483 6.126099 7.404690 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926453 13.246256 13.629272 12.750266 11.375229 33 H 11.061275 12.185218 12.180845 11.044584 9.796904 34 H 7.023973 8.288295 8.698347 7.945575 6.617018 35 H 8.030810 8.852003 8.650774 7.577639 6.605718 36 H 6.242933 7.309321 7.307129 6.232008 4.945361 37 H 2.926788 4.257243 5.286564 5.303299 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608555 9.725870 9.766378 8.692744 7.427740 43 H 8.476818 9.696884 9.971557 9.082842 7.770743 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088012 5.528103 6.065104 0.000000 35 H 9.758342 8.079751 7.050459 4.189702 0.000000 36 H 8.624440 6.893188 4.890315 3.982097 5.083993 37 H 6.627246 9.743404 9.777982 5.035208 7.434766 38 H 4.584661 11.783581 11.266713 6.958238 8.471117 39 H 2.673483 14.059863 13.158234 9.092056 9.804591 40 H 2.675253 13.221504 11.231832 8.530820 7.677456 41 H 4.599849 10.745035 8.923164 6.177825 5.855943 42 H 11.072865 5.192953 2.573867 4.775424 6.225499 43 H 11.332232 4.806734 3.537301 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584394 2.284655 0.000000 39 H 8.301337 4.713441 2.456809 0.000000 40 H 6.560941 6.321017 4.954261 4.298536 0.000000 41 H 4.160463 4.771172 4.292826 4.954337 2.479759 42 H 2.499285 7.500280 8.826206 10.684089 8.967522 43 H 3.207751 6.965527 8.488074 10.552101 9.535273 41 42 43 41 H 0.000000 42 H 6.627400 0.000000 43 H 7.165604 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893709341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552874190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000021 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2701 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001154 -0.000000205 0.000000154 2 9 -0.000000315 -0.000001904 -0.000000010 3 9 -0.000001182 0.000000694 -0.000000114 4 8 0.000000988 0.000000391 0.000000090 5 1 0.000001072 0.000000391 0.000000151 6 7 -0.000000068 0.000001345 -0.000000225 7 7 0.000001057 0.000000911 0.000000081 8 7 0.000000102 0.000001173 -0.000000111 9 7 0.000000108 0.000000045 0.000000060 10 7 -0.000000759 -0.000000823 -0.000000026 11 6 0.000000579 0.000000682 0.000000195 12 6 -0.000000411 0.000001440 0.000000182 13 6 0.000000183 0.000001287 -0.000000119 14 6 0.000000330 0.000000528 0.000000034 15 6 -0.000000285 0.000000038 -0.000000005 16 6 -0.000000043 -0.000000709 0.000000049 17 6 -0.000000412 -0.000001277 0.000000007 18 6 -0.000001200 -0.000001061 -0.000000137 19 6 -0.000001443 -0.000000432 -0.000000191 20 6 -0.000000915 0.000000098 -0.000000153 21 6 -0.000000003 0.000000433 -0.000000072 22 6 0.000000348 0.000000069 0.000000021 23 6 0.000001109 -0.000000426 0.000000131 24 6 0.000000466 -0.000000328 0.000000095 25 6 0.000000213 -0.000000391 0.000000033 26 6 0.000000655 -0.000000598 0.000000101 27 6 0.000000428 -0.000000655 0.000000092 28 6 -0.000000287 -0.000000598 0.000000012 29 6 -0.000000763 -0.000000424 -0.000000024 30 6 -0.000000500 -0.000000286 -0.000000038 31 6 -0.000000551 -0.000000747 -0.000000176 32 1 0.000000963 0.000000645 0.000000055 33 1 -0.000000768 0.000001731 -0.000000166 34 1 0.000000517 -0.000000806 0.000000082 35 1 -0.000001551 -0.000001475 -0.000000150 36 1 -0.000000401 0.000000803 -0.000000074 37 1 0.000001537 -0.000000718 0.000000211 38 1 0.000001200 -0.000000676 0.000000174 39 1 0.000000754 -0.000000880 0.000000113 40 1 -0.000001275 -0.000000322 -0.000000158 41 1 -0.000000820 -0.000000108 -0.000000111 42 1 -0.000000350 0.000001475 -0.000000084 43 1 0.000000538 0.000001671 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000086 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 20 113 DE= 1.23D-11 DEPred=-2.01D-11 R=-6.11D-01 Trust test=-6.11D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00203 0.00249 0.00465 0.00862 0.01022 Eigenvalues --- 0.01354 0.01557 0.01575 0.01621 0.01824 Eigenvalues --- 0.01861 0.01940 0.02019 0.02074 0.02094 Eigenvalues --- 0.02112 0.02151 0.02163 0.02196 0.02211 Eigenvalues --- 0.02213 0.02246 0.02269 0.02353 0.02384 Eigenvalues --- 0.02458 0.02520 0.02553 0.02609 0.02882 Eigenvalues --- 0.03087 0.03781 0.04657 0.05343 0.05474 Eigenvalues --- 0.05755 0.05921 0.06531 0.06598 0.07652 Eigenvalues --- 0.08068 0.08819 0.09254 0.10625 0.12244 Eigenvalues --- 0.12800 0.14864 0.15843 0.15913 0.15979 Eigenvalues --- 0.15999 0.16004 0.16019 0.16028 0.16131 Eigenvalues --- 0.16930 0.17371 0.18919 0.20398 0.21499 Eigenvalues --- 0.22025 0.22504 0.22814 0.22957 0.23776 Eigenvalues --- 0.23909 0.24366 0.24491 0.24598 0.24969 Eigenvalues --- 0.25014 0.25737 0.26022 0.27109 0.27858 Eigenvalues --- 0.29801 0.30385 0.31383 0.31643 0.33265 Eigenvalues --- 0.33411 0.33943 0.34358 0.34859 0.34973 Eigenvalues --- 0.35106 0.35245 0.35314 0.35403 0.35407 Eigenvalues --- 0.35429 0.35519 0.35678 0.35791 0.36003 Eigenvalues --- 0.36199 0.36693 0.37136 0.40407 0.42180 Eigenvalues --- 0.42546 0.44032 0.45815 0.46199 0.46579 Eigenvalues --- 0.47543 0.48142 0.48738 0.49696 0.50009 Eigenvalues --- 0.50581 0.51325 0.52435 0.54206 0.54220 Eigenvalues --- 0.55920 0.57159 0.57752 0.60334 0.60977 Eigenvalues --- 0.65604 0.68242 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.63733197D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03491448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 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2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 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-0.00723 D96 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000042 0.000004 NO Predicted change in Energy=-5.188436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669495 5.269956 7.278466 2 9 0 -1.115090 8.032200 3.889907 3 9 0 3.891406 9.710689 3.949323 4 8 0 3.114478 5.648259 4.846613 5 1 0 3.310407 5.419886 3.916285 6 7 0 5.280789 7.424218 0.936331 7 7 0 4.419104 6.009468 2.463462 8 7 0 4.982861 7.078432 3.075668 9 7 0 2.048223 7.513503 8.466225 10 7 0 -0.476292 9.384179 15.405937 11 6 0 4.621320 6.267822 1.183449 12 6 0 5.485246 7.908087 2.148370 13 6 0 4.947649 7.189138 4.523484 14 6 0 3.542143 6.942837 5.040573 15 6 0 2.431906 8.038007 4.930401 16 6 0 1.069206 7.566266 4.581781 17 6 0 0.118707 8.445179 4.213938 18 6 0 0.358896 9.865680 4.401097 19 6 0 1.646215 10.254514 4.347244 20 6 0 2.669000 9.406429 4.438389 21 6 0 3.080857 7.565715 6.292461 22 6 0 2.302035 6.892526 7.351511 23 6 0 1.021324 5.485259 8.851867 24 6 0 1.322190 6.728961 9.333531 25 6 0 0.937307 7.281653 10.646638 26 6 0 0.399007 6.469715 11.652106 27 6 0 0.031747 7.005731 12.875795 28 6 0 0.204958 8.373556 13.114564 29 6 0 0.748810 9.193453 12.120353 30 6 0 1.110779 8.647282 10.898946 31 6 0 -0.171856 8.933087 14.382073 32 1 0 4.280452 5.596748 0.408768 33 1 0 5.976122 8.836711 2.397682 34 1 0 0.844806 6.509522 4.642362 35 1 0 -0.460555 10.489150 4.752817 36 1 0 3.714574 8.343886 6.705533 37 1 0 0.453244 4.697160 9.323757 38 1 0 0.273909 5.404856 11.488632 39 1 0 -0.383033 6.370443 13.650109 40 1 0 0.883696 10.252678 12.308075 41 1 0 1.533022 9.275200 10.123556 42 1 0 5.318198 8.173783 4.796110 43 1 0 5.597734 6.424170 4.956811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183265 0.000000 3 F 5.978309 5.280706 0.000000 4 O 2.853944 4.948505 4.232266 0.000000 5 H 3.744240 5.139056 4.330085 0.977780 0.000000 6 N 7.609531 7.071104 4.029448 4.810118 4.096325 7 N 5.593880 6.062466 4.023094 2.740790 1.920289 8 N 5.649114 6.225565 2.980490 2.944910 2.500903 9 N 2.566653 5.587332 5.350453 4.209231 5.165103 10 N 9.358793 11.612702 12.265292 11.762229 12.730546 11 C 6.845307 6.583642 4.476177 4.009140 3.147361 12 C 6.916471 6.827356 3.005517 4.243569 3.747879 13 C 4.692492 6.153777 2.793480 2.416451 2.485861 14 C 3.363556 4.919407 2.995632 1.377117 1.907120 15 C 3.709014 3.696463 2.427039 2.486728 2.941896 16 C 3.592421 2.338148 3.600467 2.816384 3.173769 17 C 4.677426 1.340821 3.988082 4.147009 4.407714 18 C 5.578315 2.407405 3.564652 5.057505 5.358315 19 C 5.782596 3.573883 2.344135 4.860324 5.131169 20 C 5.116195 4.063086 1.351309 3.806433 4.071427 21 C 2.869609 4.857555 3.278444 2.401716 3.209904 22 C 1.743036 4.995828 4.694999 2.912521 3.871209 23 C 1.715247 5.972623 7.080012 4.522159 5.440969 24 C 2.544132 6.105064 6.669427 4.951025 5.917199 25 C 3.990941 7.101343 7.712388 6.406898 7.375326 26 C 4.709808 8.061364 9.057242 7.373148 8.331946 27 C 6.084836 9.116747 10.094338 8.707107 9.671470 28 C 6.770321 9.324879 9.968925 9.178865 10.147725 29 C 6.299632 8.518385 8.769787 8.430426 9.386603 30 C 4.982606 7.379664 7.560422 7.045543 8.000750 31 C 8.201849 10.572930 11.223058 10.607312 11.575899 32 H 7.356401 6.867432 5.441635 4.588750 3.643480 33 H 7.422320 7.291040 2.741800 4.934825 4.592046 34 H 3.027487 2.593440 4.473203 2.436166 2.791717 35 H 6.177054 2.685076 4.493459 6.018628 6.373177 36 H 3.736261 5.599156 3.081575 3.328979 4.061161 37 H 2.447566 6.565736 8.114244 5.294485 6.158447 38 H 4.437495 8.159221 9.405724 7.228035 8.158491 39 H 6.783935 9.927683 11.114554 9.500298 10.454300 40 H 7.123339 8.932593 8.899932 9.047125 9.983333 41 H 4.914788 6.885923 6.623653 6.595592 7.520157 42 H 5.282739 6.498341 2.261606 3.352193 3.519839 43 H 4.706735 6.984701 3.837680 2.603986 2.706132 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626942 6.153007 0.000000 10 N 15.695697 14.242936 13.680436 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823770 15.426486 12 C 1.320973 2.200158 1.341864 7.203063 14.611018 13 C 3.610250 2.432009 1.452469 4.904803 12.355773 14 C 4.483237 2.877801 2.440267 3.780549 11.381948 15 C 4.944235 3.761610 3.296693 3.595048 10.954754 16 C 5.571975 4.258252 4.221735 4.006265 11.084030 17 C 6.199368 5.243117 5.179156 4.761617 11.247069 18 C 6.495411 5.925377 5.559367 4.991175 11.046985 19 C 5.731931 5.409063 4.778871 4.963946 11.294122 20 C 4.797396 4.301458 3.553946 4.493551 11.409665 21 C 5.792051 4.344427 3.768663 2.407137 9.950656 22 C 7.092968 5.399518 5.050171 1.301007 8.877004 23 C 9.195559 7.254752 7.183067 2.305865 7.771760 24 C 9.309503 7.570099 7.258340 1.376535 6.867228 25 C 10.638431 8.983637 8.586466 2.458066 5.391641 26 C 11.814005 10.040129 9.743590 3.736207 4.832338 27 C 13.049075 11.342756 10.980041 4.875276 3.509521 28 C 13.227799 11.695893 11.193085 5.073891 2.595351 29 C 12.196367 10.810382 10.208175 4.226507 3.511739 30 C 10.869156 9.437185 8.868934 2.842954 4.834747 31 C 14.587528 13.102585 12.563663 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577844 16.182902 33 H 2.148062 3.228303 2.130206 7.348911 14.530934 34 H 5.852289 4.215835 4.461131 4.132568 11.218889 35 H 7.544694 7.008551 6.639022 5.379391 10.710283 36 H 6.048347 4.892958 4.047943 2.562479 9.713011 37 H 10.054399 8.032051 8.076293 3.348298 7.734668 38 H 11.853173 9.949969 9.785349 4.090174 5.634100 39 H 13.958132 12.179158 11.879094 5.838685 3.489159 40 H 12.516036 11.288062 10.588499 4.859940 3.492937 41 H 10.093414 8.813145 8.148614 2.473006 5.652677 42 H 3.932065 3.306640 2.066921 4.959683 12.149469 43 H 4.155094 2.788895 2.084425 5.108979 12.443459 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061732 3.615549 1.517726 0.000000 15 C 4.686868 4.132730 2.686098 1.563381 0.000000 16 C 5.084498 5.053686 3.897171 2.591249 1.483585 17 C 5.847929 5.775360 4.999215 3.828874 2.455606 18 C 6.439417 5.931813 5.313710 4.368638 2.813880 19 C 5.895300 5.007886 4.508554 3.878460 2.422868 20 C 4.925143 3.926889 3.180544 2.682217 1.473386 21 C 5.491771 4.803311 2.599232 1.472408 1.580951 22 C 6.619239 6.183597 3.883940 2.623135 2.681560 23 C 8.507468 8.410326 6.087211 4.796356 4.887143 24 C 8.804586 8.387367 6.040883 4.837709 4.725741 25 C 10.205476 9.659023 7.320138 6.190956 5.956615 26 C 11.289884 10.874730 8.486753 7.335907 7.195384 27 C 12.582513 12.067831 9.693340 8.585892 8.363949 28 C 12.895343 12.180128 9.884464 8.852858 8.488370 29 C 11.965430 11.114245 8.908420 7.936704 7.474174 30 C 10.600783 9.810961 7.582498 6.567892 6.143299 31 C 14.292719 13.517282 11.244664 10.247854 9.844534 32 H 1.080122 3.133693 4.462258 4.879618 5.460955 33 H 3.147863 1.079564 2.879460 4.061512 4.428776 34 H 5.126847 5.450658 4.160449 2.760790 2.222188 35 H 7.509025 6.985527 6.339665 5.355440 3.795520 36 H 5.968721 4.908455 2.759576 2.182834 2.211310 37 H 9.279248 9.333664 7.032229 5.738469 5.863270 38 H 11.217909 10.984748 8.575593 7.390819 7.389238 39 H 13.433975 13.003501 10.601024 9.479386 9.313322 40 H 12.393797 11.396972 9.300583 8.416589 7.856958 41 H 9.925091 9.005147 6.882743 5.942492 5.413641 42 H 4.143626 2.666276 1.086811 2.174709 2.892602 43 H 3.900780 3.178365 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723983 4.034373 3.615482 2.644889 22 C 3.105671 4.125774 4.617399 4.556169 3.865313 23 C 4.750423 5.575502 6.279829 6.589986 6.129372 24 C 4.831584 5.532089 5.924175 6.115356 5.739786 25 C 6.072964 6.588135 6.783696 7.001630 6.786441 26 C 7.186174 7.701128 8.006955 8.321133 8.112636 27 C 8.377422 8.781078 8.950243 9.268079 9.160146 28 C 8.614351 8.901332 8.841643 9.081913 9.078235 29 C 7.718838 7.966702 7.758276 7.896354 7.921178 30 C 6.409126 6.761241 6.653711 6.767177 6.689032 31 C 9.972670 10.183980 10.038492 10.283450 10.352360 32 H 5.621845 6.317674 7.038542 6.644214 5.774798 33 H 5.519252 6.145031 6.051915 4.955709 3.927610 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375907 4.345900 3.672891 2.713330 37 H 5.576514 6.345850 7.138283 7.554670 7.138179 38 H 7.280713 7.885989 8.374923 8.740814 8.453104 39 H 9.261402 9.674585 9.915209 10.283344 10.167984 40 H 8.182105 8.328704 7.933819 7.997266 8.113902 41 H 5.817805 6.132928 5.871438 5.859834 5.799034 42 H 4.297551 5.239016 5.254828 4.244335 2.943744 43 H 4.685360 5.886942 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484774 5.518028 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825625 7.727407 6.625283 5.707724 4.232133 32 H 6.319312 7.334498 9.050982 9.470197 10.900895 33 H 5.016702 6.466776 8.799930 8.614389 9.790461 34 H 2.972926 3.099950 4.335920 4.720499 6.054425 35 H 4.843406 5.226932 6.636046 6.188711 6.854135 36 H 1.085254 2.125794 4.475723 3.903570 4.936989 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890043 4.632145 3.404443 41 H 4.471625 3.735338 4.030222 2.674308 2.145395 42 H 2.759440 4.155591 6.491568 6.216412 7.363205 43 H 3.069488 4.100681 6.082479 6.126080 7.404660 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926456 13.246264 13.629291 12.750295 11.375255 33 H 11.061250 12.185193 12.180821 11.044563 9.796884 34 H 7.024018 8.288347 8.698404 7.945631 6.617068 35 H 8.030871 8.852081 8.650865 7.577729 6.605790 36 H 6.242923 7.309310 7.307118 6.231998 4.945352 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608541 9.725853 9.766362 8.692731 7.427731 43 H 8.476781 9.696841 9.971513 9.082804 7.770712 31 32 33 34 35 31 C 0.000000 32 H 15.040195 0.000000 33 H 13.469690 4.162744 0.000000 34 H 10.088074 5.528123 6.065048 0.000000 35 H 9.758445 8.079822 7.050392 4.189703 0.000000 36 H 8.624428 6.893202 4.890302 3.982101 5.083990 37 H 6.627245 9.743399 9.777964 5.035219 7.434761 38 H 4.584661 11.783574 11.266687 6.958277 8.471168 39 H 2.673483 14.059865 13.158208 9.092108 9.804670 40 H 2.675253 13.221541 11.231814 8.530878 7.677555 41 H 4.599849 10.745069 8.923147 6.177872 5.856011 42 H 11.072846 5.192956 2.573867 4.775420 6.225495 43 H 11.332184 4.806720 3.537326 4.764083 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584384 2.284661 0.000000 39 H 8.301325 4.713444 2.456809 0.000000 40 H 6.560932 6.321014 4.954261 4.298536 0.000000 41 H 4.160457 4.771168 4.292826 4.954337 2.479759 42 H 2.499288 7.500284 8.826192 10.684071 8.967509 43 H 3.207746 6.965526 8.488039 10.552056 9.535235 41 42 43 41 H 0.000000 42 H 6.627395 0.000000 43 H 7.165579 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237875 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9877134208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9536299525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000067 0.000040 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3251 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 1229. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000000188 0.000000160 2 9 -0.000000258 -0.000001895 0.000000045 3 9 -0.000001175 0.000000707 -0.000000189 4 8 0.000000885 0.000000432 0.000000261 5 1 0.000001138 0.000000388 -0.000000014 6 7 -0.000000018 0.000001068 0.000000178 7 7 0.000000560 0.000000897 0.000000128 8 7 0.000000187 0.000001090 -0.000000081 9 7 -0.000000006 0.000000091 -0.000000033 10 7 -0.000000809 -0.000000785 -0.000000103 11 6 0.000000583 0.000001079 -0.000000177 12 6 -0.000000021 0.000001523 -0.000000163 13 6 0.000000164 0.000001282 0.000000128 14 6 0.000000374 0.000000598 -0.000000009 15 6 -0.000000534 0.000000023 0.000000022 16 6 0.000000119 -0.000000793 -0.000000088 17 6 -0.000000534 -0.000001092 -0.000000041 18 6 -0.000001272 -0.000001245 -0.000000147 19 6 -0.000001416 -0.000000437 -0.000000114 20 6 -0.000000884 0.000000111 -0.000000142 21 6 -0.000000025 0.000000500 0.000000020 22 6 0.000000457 -0.000000021 0.000000056 23 6 0.000001145 -0.000000551 0.000000272 24 6 0.000000478 -0.000000224 0.000000011 25 6 0.000000239 -0.000000402 0.000000034 26 6 0.000000628 -0.000000619 0.000000167 27 6 0.000000382 -0.000000761 0.000000030 28 6 -0.000000341 -0.000000535 0.000000058 29 6 -0.000000730 -0.000000439 -0.000000116 30 6 -0.000000448 -0.000000211 -0.000000062 31 6 -0.000000536 -0.000000767 -0.000000042 32 1 0.000000877 0.000000676 0.000000118 33 1 -0.000000692 0.000001614 -0.000000200 34 1 0.000000498 -0.000000828 0.000000154 35 1 -0.000001533 -0.000001481 -0.000000146 36 1 -0.000000381 0.000000723 -0.000000068 37 1 0.000001524 -0.000000717 0.000000209 38 1 0.000001218 -0.000000677 0.000000149 39 1 0.000000742 -0.000000864 0.000000123 40 1 -0.000001295 -0.000000294 -0.000000149 41 1 -0.000000811 -0.000000131 -0.000000083 42 1 -0.000000326 0.000001481 -0.000000126 43 1 0.000000579 0.000001675 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000070 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 20 114 DE= 3.32D-11 DEPred=-5.19D-11 R=-6.40D-01 Trust test=-6.40D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00199 0.00239 0.00382 0.00852 0.01023 Eigenvalues --- 0.01359 0.01563 0.01579 0.01625 0.01825 Eigenvalues --- 0.01860 0.01940 0.02056 0.02074 0.02098 Eigenvalues --- 0.02114 0.02151 0.02163 0.02196 0.02211 Eigenvalues --- 0.02213 0.02246 0.02274 0.02353 0.02385 Eigenvalues --- 0.02457 0.02520 0.02553 0.02606 0.02893 Eigenvalues --- 0.03098 0.03765 0.04660 0.05348 0.05475 Eigenvalues --- 0.05757 0.05907 0.06528 0.06622 0.07699 Eigenvalues --- 0.08104 0.08796 0.09257 0.10619 0.12184 Eigenvalues --- 0.12816 0.14865 0.15831 0.15903 0.15976 Eigenvalues --- 0.15999 0.16004 0.16018 0.16028 0.16132 Eigenvalues --- 0.16891 0.17347 0.18951 0.20395 0.21537 Eigenvalues --- 0.22023 0.22484 0.22791 0.22935 0.23768 Eigenvalues --- 0.23919 0.24395 0.24489 0.24611 0.24964 Eigenvalues --- 0.25016 0.25758 0.26026 0.27087 0.27833 Eigenvalues --- 0.29811 0.30378 0.31425 0.31688 0.33258 Eigenvalues --- 0.33445 0.33869 0.34358 0.34822 0.34975 Eigenvalues --- 0.35107 0.35243 0.35315 0.35397 0.35406 Eigenvalues --- 0.35429 0.35526 0.35678 0.35791 0.36004 Eigenvalues --- 0.36170 0.36645 0.37115 0.40462 0.42177 Eigenvalues --- 0.42546 0.44369 0.45814 0.46179 0.46534 Eigenvalues --- 0.47507 0.48121 0.48761 0.49764 0.50092 Eigenvalues --- 0.50549 0.51396 0.52455 0.54204 0.54209 Eigenvalues --- 0.56110 0.57223 0.57726 0.60342 0.61229 Eigenvalues --- 0.65746 0.68309 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.04548389D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54484 0.45516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.907301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669526 5.269942 7.278479 2 9 0 -1.115088 8.032198 3.889933 3 9 0 3.891410 9.710683 3.949326 4 8 0 3.114482 5.648254 4.846612 5 1 0 3.310398 5.419888 3.916279 6 7 0 5.280780 7.424231 0.936323 7 7 0 4.419074 6.009487 2.463448 8 7 0 4.982854 7.078435 3.075659 9 7 0 2.048232 7.513498 8.466227 10 7 0 -0.476327 9.384196 15.405916 11 6 0 4.621290 6.267846 1.183436 12 6 0 5.485252 7.908087 2.148364 13 6 0 4.947653 7.189131 4.523476 14 6 0 3.542149 6.942832 5.040573 15 6 0 2.431913 8.038003 4.930410 16 6 0 1.069211 7.566262 4.581797 17 6 0 0.118710 8.445176 4.213958 18 6 0 0.358902 9.865677 4.401113 19 6 0 1.646221 10.254510 4.347255 20 6 0 2.669006 9.406424 4.438397 21 6 0 3.080871 7.565707 6.292465 22 6 0 2.302052 6.892518 7.351517 23 6 0 1.021350 5.485247 8.851877 24 6 0 1.322203 6.728955 9.333535 25 6 0 0.937310 7.281652 10.646637 26 6 0 0.399001 6.469718 11.652104 27 6 0 0.031732 7.005738 12.875788 28 6 0 0.204941 8.373564 13.114554 29 6 0 0.748802 9.193458 12.120344 30 6 0 1.110780 8.647281 10.898941 31 6 0 -0.171883 8.933100 14.382057 32 1 0 4.280405 5.596784 0.408751 33 1 0 5.976147 8.836700 2.397681 34 1 0 0.844809 6.509519 4.642383 35 1 0 -0.460548 10.489149 4.752836 36 1 0 3.714592 8.343876 6.705535 37 1 0 0.453276 4.697146 9.323770 38 1 0 0.273904 5.404859 11.488632 39 1 0 -0.383055 6.370453 13.650100 40 1 0 0.883687 10.252683 12.308063 41 1 0 1.533030 9.275197 10.123553 42 1 0 5.318206 8.173774 4.796105 43 1 0 5.597738 6.424159 4.956794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183279 0.000000 3 F 5.978311 5.280706 0.000000 4 O 2.853943 4.948503 4.232265 0.000000 5 H 3.744239 5.139045 4.330079 0.977780 0.000000 6 N 7.609537 7.071107 4.029441 4.810124 4.096332 7 N 5.593877 6.062439 4.023073 2.740789 1.920289 8 N 5.649114 6.225561 2.980482 2.944912 2.500906 9 N 2.566653 5.587317 5.350451 4.209232 5.165103 10 N 9.358793 11.612656 12.265284 11.762231 12.730545 11 C 6.845310 6.583623 4.476159 4.009143 3.147365 12 C 6.916476 6.827368 3.005519 4.243576 3.747886 13 C 4.692488 6.153776 2.793478 2.416451 2.485863 14 C 3.363555 4.919405 2.995631 1.377117 1.907119 15 C 3.709019 3.696463 2.427039 2.486729 2.941891 16 C 3.592431 2.338148 3.600467 2.816383 3.173761 17 C 4.677439 1.340821 3.988082 4.147007 4.407704 18 C 5.578329 2.407405 3.564652 5.057504 5.358305 19 C 5.782606 3.573883 2.344135 4.860323 5.131160 20 C 5.116201 4.063087 1.351309 3.806432 4.071420 21 C 2.869608 4.857556 3.278444 2.401717 3.209903 22 C 1.743036 4.995826 4.694999 2.912521 3.871208 23 C 1.715247 5.972622 7.080012 4.522159 5.440969 24 C 2.544132 6.105050 6.669425 4.951026 5.917198 25 C 3.990941 7.101317 7.712384 6.406899 7.375326 26 C 4.709808 8.061334 9.057238 7.373151 8.331948 27 C 6.084836 9.116710 10.094333 8.707111 9.671472 28 C 6.770321 9.324840 9.968919 9.178867 10.147725 29 C 6.299632 8.518349 8.769780 8.430426 9.386601 30 C 4.982607 7.379636 7.560415 7.045543 8.000747 31 C 8.201849 10.572887 11.223050 10.607314 11.575899 32 H 7.356404 6.867402 5.441613 4.588751 3.643482 33 H 7.422326 7.291067 2.741820 4.934833 4.592054 34 H 3.027492 2.593440 4.473204 2.436165 2.791711 35 H 6.177071 2.685076 4.493459 6.018628 6.373167 36 H 3.736259 5.599157 3.081576 3.328979 4.061161 37 H 2.447566 6.565739 8.114245 5.294485 6.158446 38 H 4.437495 8.159194 9.405723 7.228040 8.158496 39 H 6.783935 9.927645 11.114550 9.500302 10.454303 40 H 7.123340 8.932557 8.899924 9.047124 9.983329 41 H 4.914789 6.885898 6.623646 6.595590 7.520153 42 H 5.282734 6.498343 2.261608 3.352193 3.519840 43 H 4.706728 6.984699 3.837680 2.603984 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626938 6.153009 0.000000 10 N 15.695696 14.242932 13.680440 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823767 15.426480 12 C 1.320973 2.200158 1.341864 7.203068 14.611023 13 C 3.610250 2.432010 1.452469 4.904808 12.355783 14 C 4.483240 2.877795 2.440268 3.780550 11.381949 15 C 4.944238 3.761594 3.296692 3.595041 10.954740 16 C 5.571981 4.258232 4.221733 4.006252 11.084003 17 C 6.199369 5.243091 5.179151 4.761604 11.247033 18 C 6.495407 5.925348 5.559360 4.991166 11.046951 19 C 5.731924 5.409036 4.778863 4.963939 11.294098 20 C 4.797392 4.301436 3.553939 4.493545 11.409649 21 C 5.792052 4.344420 3.768663 2.407137 9.950656 22 C 7.092972 5.399514 5.050171 1.301007 8.877004 23 C 9.195564 7.254750 7.183068 2.305865 7.771761 24 C 9.309506 7.570096 7.258341 1.376535 6.867228 25 C 10.638433 8.983634 8.586468 2.458066 5.391642 26 C 11.814009 10.040130 9.743596 3.736208 4.832338 27 C 13.049079 11.342756 10.980047 4.875276 3.509521 28 C 13.227799 11.695890 11.193088 5.073892 2.595351 29 C 12.196364 10.810375 10.208175 4.226506 3.511739 30 C 10.869154 9.437178 8.868934 2.842953 4.834747 31 C 14.587528 13.102582 12.563667 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577838 16.182891 33 H 2.148062 3.228303 2.130206 7.348920 14.530944 34 H 5.852300 4.215823 4.461133 4.132551 11.218859 35 H 7.544689 7.008522 6.639015 5.379382 10.710242 36 H 6.048346 4.892952 4.047942 2.562483 9.713017 37 H 10.054405 8.032050 8.076293 3.348298 7.734668 38 H 11.853181 9.949974 9.785357 4.090175 5.634100 39 H 13.958137 12.179160 11.879101 5.838686 3.489160 40 H 12.516031 11.288052 10.588499 4.859939 3.492936 41 H 10.093409 8.813134 8.148612 2.473004 5.652677 42 H 3.932064 3.306640 2.066921 4.959687 12.149479 43 H 4.155092 2.788903 2.084425 5.108990 12.443482 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615555 1.517726 0.000000 15 C 4.686859 4.132740 2.686099 1.563381 0.000000 16 C 5.084487 5.053698 3.897171 2.591248 1.483585 17 C 5.847910 5.775371 4.999213 3.828873 2.455606 18 C 6.439393 5.931821 5.313709 4.368638 2.813880 19 C 5.895276 5.007892 4.508553 3.878460 2.422868 20 C 4.925125 3.926895 3.180544 2.682216 1.473386 21 C 5.491768 4.803316 2.599232 1.472408 1.580950 22 C 6.619237 6.183602 3.883941 2.623135 2.681559 23 C 8.507469 8.410331 6.087211 4.796356 4.887142 24 C 8.804585 8.387372 6.040887 4.837709 4.725735 25 C 10.205474 9.659029 7.320144 6.190957 5.956606 26 C 11.289885 10.874738 8.486762 7.335909 7.195375 27 C 12.582513 12.067839 9.693350 8.585895 8.363939 28 C 12.895339 12.180134 9.884473 8.852860 8.488357 29 C 11.965422 11.114248 8.908427 7.936704 7.474161 30 C 10.600776 9.810964 7.582503 6.567891 6.143287 31 C 14.292714 13.517287 11.244674 10.247855 9.844520 32 H 1.080122 3.133693 4.462258 4.879615 5.460941 33 H 3.147863 1.079564 2.879459 4.061522 4.428796 34 H 5.126844 5.450673 4.160449 2.760789 2.222188 35 H 7.509000 6.985534 6.339665 5.355440 3.795521 36 H 5.968717 4.908457 2.759576 2.182833 2.211310 37 H 9.279250 9.333669 7.032229 5.738469 5.863270 38 H 11.217914 10.984758 8.575603 7.390823 7.389231 39 H 13.433977 13.003510 10.601036 9.479389 9.313311 40 H 12.393786 11.396973 9.300589 8.416588 7.856944 41 H 9.925080 9.005148 6.882746 5.942489 5.413629 42 H 4.143626 2.666275 1.086811 2.174709 2.892604 43 H 3.900784 3.178360 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723984 4.034376 3.615484 2.644890 22 C 3.105668 4.125774 4.617401 4.556172 3.865314 23 C 4.750421 5.575503 6.279834 6.589989 6.129373 24 C 4.831573 5.532077 5.924168 6.115351 5.739782 25 C 6.072946 6.588115 6.783680 7.001618 6.786433 26 C 7.186155 7.701105 8.006936 8.321120 8.112628 27 C 8.377400 8.781051 8.950219 9.268062 9.160135 28 C 8.614327 8.901302 8.841615 9.081893 9.078222 29 C 7.718815 7.966673 7.758249 7.896335 7.921164 30 C 6.409106 6.761217 6.653690 6.767162 6.689021 31 C 9.972645 10.183946 10.038460 10.283427 10.352346 32 H 5.621826 6.317645 7.038507 6.644182 5.774774 33 H 5.519275 6.145056 6.051940 4.955732 3.927632 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375909 4.345905 3.672896 2.713332 37 H 5.576514 6.345853 7.138289 7.554675 7.138181 38 H 7.280697 7.885969 8.374907 8.740804 8.453098 39 H 9.261380 9.674556 9.915184 10.283326 10.167973 40 H 8.182081 8.328674 7.933790 7.997245 8.113887 41 H 5.817787 6.132907 5.871419 5.859820 5.799023 42 H 4.297552 5.239018 5.254831 4.244338 2.943747 43 H 4.685358 5.886940 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950554 3.764155 2.421228 30 C 5.125494 4.133104 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319306 7.334494 9.050982 9.470193 10.900889 33 H 5.016711 6.466785 8.799938 8.614398 9.790471 34 H 2.972923 3.099943 4.335913 4.720483 6.054404 35 H 4.843410 5.226936 6.636053 6.188704 6.854118 36 H 1.085254 2.125795 4.475724 3.903573 4.936993 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288759 4.841719 2.741827 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890044 4.632145 3.404443 41 H 4.471622 3.735337 4.030223 2.674308 2.145395 42 H 2.759440 4.155590 6.491567 6.216415 7.363210 43 H 3.069490 4.100683 6.082480 6.126089 7.404674 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926454 13.246260 13.629283 12.750282 11.375243 33 H 11.061261 12.185205 12.180832 11.044572 9.796892 34 H 7.023996 8.288322 8.698377 7.945605 6.617045 35 H 8.030850 8.852053 8.650833 7.577699 6.605767 36 H 6.242929 7.309316 7.307123 6.232002 4.945356 37 H 2.926789 4.257244 5.286564 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608549 9.725862 9.766370 8.692737 7.427735 43 H 8.476799 9.696862 9.971534 9.082821 7.770726 31 32 33 34 35 31 C 0.000000 32 H 15.040185 0.000000 33 H 13.469700 4.162744 0.000000 34 H 10.088045 5.528114 6.065071 0.000000 35 H 9.758408 8.079786 7.050417 4.189702 0.000000 36 H 8.624434 6.893196 4.890308 3.982099 5.083996 37 H 6.627246 9.743400 9.777971 5.035214 7.434770 38 H 4.584661 11.783576 11.266699 6.958257 8.471150 39 H 2.673483 14.059864 13.158220 9.092082 9.804641 40 H 2.675253 13.221525 11.231821 8.530851 7.677522 41 H 4.599849 10.745054 8.923153 6.177851 5.855991 42 H 11.072855 5.192955 2.573867 4.775422 6.225498 43 H 11.332206 4.806726 3.537316 4.764082 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584389 2.284657 0.000000 39 H 8.301331 4.713442 2.456809 0.000000 40 H 6.560936 6.321016 4.954261 4.298536 0.000000 41 H 4.160459 4.771171 4.292826 4.954337 2.479759 42 H 2.499287 7.500282 8.826200 10.684081 8.967515 43 H 3.207748 6.965526 8.488057 10.552078 9.535252 41 42 43 41 H 0.000000 42 H 6.627398 0.000000 43 H 7.165590 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237885 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883826993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542992136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000032 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2111 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2128 392. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001149 -0.000000239 0.000000122 2 9 -0.000000334 -0.000001916 -0.000000000 3 9 -0.000001136 0.000000692 -0.000000156 4 8 0.000000950 0.000000365 0.000000115 5 1 0.000001083 0.000000374 0.000000090 6 7 -0.000000025 0.000001098 -0.000000042 7 7 0.000000826 0.000000769 0.000000058 8 7 0.000000123 0.000001192 0.000000079 9 7 0.000000072 0.000000005 0.000000144 10 7 -0.000000739 -0.000000847 -0.000000107 11 6 0.000000595 0.000001000 -0.000000015 12 6 -0.000000285 0.000001502 -0.000000138 13 6 0.000000126 0.000001276 0.000000020 14 6 0.000000379 0.000000721 -0.000000033 15 6 -0.000000444 -0.000000137 -0.000000016 16 6 0.000000020 -0.000000700 0.000000005 17 6 -0.000000369 -0.000001202 -0.000000008 18 6 -0.000001277 -0.000001143 -0.000000108 19 6 -0.000001509 -0.000000359 -0.000000171 20 6 -0.000000830 0.000000045 -0.000000113 21 6 -0.000000008 0.000000448 -0.000000036 22 6 0.000000379 0.000000072 0.000000014 23 6 0.000001101 -0.000000409 0.000000193 24 6 0.000000502 -0.000000236 0.000000083 25 6 0.000000215 -0.000000412 0.000000038 26 6 0.000000708 -0.000000572 -0.000000001 27 6 0.000000406 -0.000000919 0.000000021 28 6 -0.000000249 -0.000000623 -0.000000131 29 6 -0.000000663 -0.000000302 -0.000000247 30 6 -0.000000504 -0.000000362 -0.000000092 31 6 -0.000000689 -0.000000563 0.000000284 32 1 0.000000973 0.000000666 0.000000134 33 1 -0.000000749 0.000001728 -0.000000143 34 1 0.000000521 -0.000000799 0.000000091 35 1 -0.000001516 -0.000001499 -0.000000146 36 1 -0.000000383 0.000000812 -0.000000063 37 1 0.000001527 -0.000000725 0.000000207 38 1 0.000001210 -0.000000665 0.000000190 39 1 0.000000743 -0.000000893 0.000000188 40 1 -0.000001296 -0.000000275 -0.000000125 41 1 -0.000000844 -0.000000111 -0.000000088 42 1 -0.000000344 0.000001501 -0.000000103 43 1 0.000000586 0.000001641 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000061 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 20 115 DE= -6.46D-11 DEPred=-2.91D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00191 0.00256 0.00454 0.00874 0.01037 Eigenvalues --- 0.01358 0.01561 0.01579 0.01621 0.01825 Eigenvalues --- 0.01861 0.01940 0.02044 0.02080 0.02095 Eigenvalues --- 0.02113 0.02151 0.02163 0.02195 0.02211 Eigenvalues --- 0.02214 0.02247 0.02272 0.02355 0.02385 Eigenvalues --- 0.02459 0.02520 0.02554 0.02615 0.02878 Eigenvalues --- 0.03074 0.03761 0.04694 0.05357 0.05480 Eigenvalues --- 0.05758 0.05979 0.06530 0.06648 0.07769 Eigenvalues --- 0.08099 0.08849 0.09263 0.10629 0.12218 Eigenvalues --- 0.12831 0.14892 0.15848 0.15944 0.15980 Eigenvalues --- 0.16000 0.16004 0.16019 0.16026 0.16132 Eigenvalues --- 0.16947 0.17414 0.18940 0.20411 0.21471 Eigenvalues --- 0.22027 0.22519 0.22840 0.22969 0.23774 Eigenvalues --- 0.23920 0.24425 0.24491 0.24610 0.24974 Eigenvalues --- 0.25018 0.25768 0.26036 0.27147 0.27874 Eigenvalues --- 0.29815 0.30396 0.31400 0.31681 0.33289 Eigenvalues --- 0.33358 0.33969 0.34359 0.34892 0.34990 Eigenvalues --- 0.35120 0.35243 0.35315 0.35403 0.35413 Eigenvalues --- 0.35432 0.35519 0.35679 0.35793 0.36005 Eigenvalues --- 0.36173 0.36676 0.37117 0.40371 0.42223 Eigenvalues --- 0.42547 0.44556 0.45812 0.46172 0.46624 Eigenvalues --- 0.47736 0.48151 0.48768 0.49477 0.50003 Eigenvalues --- 0.50561 0.51311 0.52451 0.54205 0.54284 Eigenvalues --- 0.56151 0.57155 0.57775 0.60372 0.61014 Eigenvalues --- 0.65543 0.68362 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.00694545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90897632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 0.00000 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2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00723 D96 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000035 0.000004 NO Predicted change in Energy=-2.157881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669464 5.269965 7.278459 2 9 0 -1.115084 8.032205 3.889869 3 9 0 3.891413 9.710688 3.949335 4 8 0 3.114470 5.648260 4.846613 5 1 0 3.310402 5.419887 3.916285 6 7 0 5.280804 7.424216 0.936342 7 7 0 4.419107 6.009467 2.463467 8 7 0 4.982864 7.078429 3.075676 9 7 0 2.048214 7.513503 8.466226 10 7 0 -0.476260 9.384169 15.405955 11 6 0 4.621330 6.267822 1.183455 12 6 0 5.485256 7.908084 2.148381 13 6 0 4.947646 7.189134 4.523492 14 6 0 3.542137 6.942837 5.040574 15 6 0 2.431901 8.038008 4.930396 16 6 0 1.069205 7.566268 4.581764 17 6 0 0.118710 8.445183 4.213912 18 6 0 0.358899 9.865683 4.401073 19 6 0 1.646219 10.254517 4.347232 20 6 0 2.669002 9.406429 4.438387 21 6 0 3.080845 7.565715 6.292460 22 6 0 2.302019 6.892529 7.351508 23 6 0 1.021298 5.485267 8.851862 24 6 0 1.322177 6.728965 9.333530 25 6 0 0.937303 7.281654 10.646640 26 6 0 0.399032 6.469709 11.652119 27 6 0 0.031782 7.005722 12.875812 28 6 0 0.204971 8.373551 13.114574 29 6 0 0.748794 9.193455 12.120352 30 6 0 1.110754 8.647287 10.898941 31 6 0 -0.171833 8.933079 14.382088 32 1 0 4.280465 5.596749 0.408772 33 1 0 5.976133 8.836707 2.397696 34 1 0 0.844802 6.509525 4.642344 35 1 0 -0.460555 10.489155 4.752785 36 1 0 3.714560 8.343887 6.705534 37 1 0 0.453211 4.697173 9.323750 38 1 0 0.273955 5.404847 11.488650 39 1 0 -0.382974 6.370428 13.650134 40 1 0 0.883664 10.252683 12.308069 41 1 0 1.532975 9.275210 10.123544 42 1 0 5.318195 8.173779 4.796120 43 1 0 5.597727 6.424165 4.956822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183264 0.000000 3 F 5.978306 5.280706 0.000000 4 O 2.853949 4.948503 4.232265 0.000000 5 H 3.744244 5.139049 4.330086 0.977780 0.000000 6 N 7.609535 7.071093 4.029453 4.810119 4.096326 7 N 5.593884 6.062455 4.023095 2.740790 1.920290 8 N 5.649119 6.225558 2.980491 2.944910 2.500903 9 N 2.566653 5.587356 5.350449 4.209231 5.165104 10 N 9.358792 11.612757 12.265290 11.762230 12.730548 11 C 6.845312 6.583629 4.476181 4.009140 3.147362 12 C 6.916476 6.827348 3.005520 4.243570 3.747879 13 C 4.692497 6.153775 2.793477 2.416451 2.485861 14 C 3.363559 4.919406 2.995629 1.377117 1.907120 15 C 3.709012 3.696463 2.427039 2.486727 2.941894 16 C 3.592420 2.338148 3.600467 2.816382 3.173764 17 C 4.677424 1.340821 3.988082 4.147007 4.407709 18 C 5.578311 2.407405 3.564652 5.057502 5.358310 19 C 5.782593 3.573884 2.344135 4.860323 5.131166 20 C 5.116192 4.063086 1.351309 3.806432 4.071425 21 C 2.869609 4.857559 3.278440 2.401716 3.209904 22 C 1.743036 4.995838 4.694995 2.912522 3.871210 23 C 1.715247 5.972637 7.080009 4.522163 5.440973 24 C 2.544132 6.105090 6.669423 4.951026 5.917201 25 C 3.990940 7.101378 7.712385 6.406899 7.375328 26 C 4.709808 8.061418 9.057238 7.373147 8.331946 27 C 6.084835 9.116805 10.094335 8.707107 9.671470 28 C 6.770320 9.324926 9.968922 9.178866 10.147727 29 C 6.299631 8.518415 8.769784 8.430428 9.386606 30 C 4.982605 7.379687 7.560418 7.045546 8.000753 31 C 8.201849 10.572982 11.223056 10.607313 11.575901 32 H 7.356406 6.867418 5.441640 4.588751 3.643481 33 H 7.422324 7.291033 2.741803 4.934826 4.592047 34 H 3.027487 2.593440 4.473203 2.436164 2.791712 35 H 6.177050 2.685076 4.493459 6.018627 6.373172 36 H 3.736263 5.599159 3.081567 3.328979 4.061161 37 H 2.447566 6.565749 8.114241 5.294490 6.158452 38 H 4.437494 8.159284 9.405719 7.228031 8.158489 39 H 6.783935 9.927752 11.114551 9.500296 10.454299 40 H 7.123338 8.932615 8.899930 9.047129 9.983337 41 H 4.914787 6.885926 6.623650 6.595597 7.520161 42 H 5.282744 6.498340 2.261601 3.352193 3.519839 43 H 4.706743 6.984699 3.837677 2.603986 2.706132 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626942 6.153006 0.000000 10 N 15.695697 14.242935 13.680433 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823771 15.426488 12 C 1.320973 2.200158 1.341865 7.203062 14.611015 13 C 3.610250 2.432009 1.452469 4.904800 12.355765 14 C 4.483237 2.877801 2.440267 3.780549 11.381947 15 C 4.944235 3.761608 3.296693 3.595054 10.954765 16 C 5.571970 4.258246 4.221731 4.006281 11.084057 17 C 6.199360 5.243108 5.179150 4.761637 11.247111 18 C 6.495404 5.925369 5.559362 4.991193 11.047026 19 C 5.731927 5.409059 4.778869 4.963956 11.294147 20 C 4.797396 4.301456 3.553945 4.493554 11.409676 21 C 5.792051 4.344427 3.768664 2.407136 9.950655 22 C 7.092970 5.399519 5.050171 1.301008 8.877005 23 C 9.195563 7.254756 7.183070 2.305866 7.771759 24 C 9.309505 7.570100 7.258339 1.376535 6.867228 25 C 10.638432 8.983638 8.586464 2.458066 5.391642 26 C 11.814003 10.040127 9.743584 3.736204 4.832338 27 C 13.049074 11.342754 10.980035 4.875274 3.509521 28 C 13.227799 11.695893 11.193081 5.073891 2.595351 29 C 12.196369 10.810384 10.208176 4.226509 3.511739 30 C 10.869159 9.437188 8.868936 2.842957 4.834747 31 C 14.587529 13.102585 12.563660 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577847 16.182907 33 H 2.148062 3.228303 2.130207 7.348909 14.530929 34 H 5.852284 4.215830 4.461127 4.132583 11.218916 35 H 7.544687 7.008543 6.639017 5.379411 10.710334 36 H 6.048347 4.892957 4.047943 2.562475 9.713006 37 H 10.054404 8.032057 8.076297 3.348298 7.734666 38 H 11.853168 9.949964 9.785337 4.090168 5.634101 39 H 13.958129 12.179154 11.879084 5.838682 3.489160 40 H 12.516040 11.288066 10.588503 4.859943 3.492937 41 H 10.093418 8.813150 8.148621 2.473012 5.652677 42 H 3.932064 3.306640 2.066921 4.959679 12.149459 43 H 4.155093 2.788895 2.084425 5.108974 12.443445 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061733 3.615549 1.517726 0.000000 15 C 4.686866 4.132730 2.686099 1.563381 0.000000 16 C 5.084492 5.053682 3.897170 2.591248 1.483585 17 C 5.847919 5.775354 4.999212 3.828873 2.455605 18 C 6.439408 5.931808 5.313708 4.368637 2.813880 19 C 5.895295 5.007884 4.508554 3.878459 2.422868 20 C 4.925142 3.926889 3.180544 2.682215 1.473386 21 C 5.491772 4.803312 2.599233 1.472408 1.580951 22 C 6.619240 6.183598 3.883940 2.623135 2.681562 23 C 8.507472 8.410328 6.087213 4.796358 4.887145 24 C 8.804589 8.387366 6.040881 4.837709 4.725746 25 C 10.205478 9.659022 7.320134 6.190956 5.956622 26 C 11.289884 10.874724 8.486741 7.335903 7.195393 27 C 12.582514 12.067825 9.693328 8.585889 8.363960 28 C 12.895345 12.180126 9.884458 8.852858 8.488379 29 C 11.965433 11.114246 8.908420 7.936706 7.474181 30 C 10.600786 9.810963 7.582500 6.567894 6.143304 31 C 14.292722 13.517279 11.244657 10.247853 9.844545 32 H 1.080122 3.133693 4.462258 4.879619 5.460954 33 H 3.147863 1.079564 2.879460 4.061513 4.428777 34 H 5.126841 5.450654 4.160447 2.760790 2.222188 35 H 7.509016 6.985522 6.339664 5.355439 3.795520 36 H 5.968721 4.908455 2.759576 2.182833 2.211310 37 H 9.279254 9.333668 7.032233 5.738473 5.863272 38 H 11.217907 10.984738 8.575575 7.390812 7.389246 39 H 13.433974 13.003493 10.601009 9.479381 9.313334 40 H 12.393801 11.396976 9.300587 8.416593 7.856965 41 H 9.925095 9.005153 6.882752 5.942497 5.413643 42 H 4.143626 2.666275 1.086811 2.174709 2.892604 43 H 3.900781 3.178365 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355606 1.331783 0.000000 21 C 2.640677 3.723986 4.034376 3.615483 2.644888 22 C 3.105678 4.125783 4.617405 4.556173 3.865313 23 C 4.750431 5.575513 6.279836 6.589989 6.129372 24 C 4.831599 5.532109 5.924191 6.115365 5.739789 25 C 6.072983 6.588163 6.783721 7.001644 6.786447 26 C 7.186201 7.701169 8.006992 8.321154 8.112645 27 C 8.377451 8.781122 8.950284 9.268104 9.160156 28 C 8.614375 8.901368 8.841678 9.081933 9.078244 29 C 7.718855 7.966726 7.758298 7.896367 7.921183 30 C 6.409139 6.761258 6.653726 6.767186 6.689035 31 C 9.972697 10.184019 10.038530 10.283474 10.352371 32 H 5.621838 6.317664 7.038533 6.644210 5.774797 33 H 5.519250 6.145026 6.051911 4.955707 3.927610 34 H 1.082004 2.111288 3.399722 3.841136 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480373 4.375909 4.345902 3.672891 2.713327 37 H 5.576521 6.345858 7.138288 7.554672 7.138179 38 H 7.280744 7.886035 8.374964 8.740838 8.453113 39 H 9.261436 9.674636 9.915257 10.283373 10.167996 40 H 8.182117 8.328721 7.933835 7.997276 8.113906 41 H 5.817808 6.132931 5.871439 5.859833 5.799033 42 H 4.297550 5.239015 5.254828 4.244335 2.943743 43 H 4.685359 5.886940 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092560 4.721799 3.032784 2.509036 1.399992 27 C 7.276736 5.973669 4.413966 3.780142 2.421841 28 C 7.447448 6.309038 5.213376 4.271897 2.796291 29 C 6.484776 5.518029 4.950550 3.764155 2.421228 30 C 5.125497 4.133106 3.767878 2.484989 1.399533 31 C 8.825625 7.727408 6.625282 5.707724 4.232133 32 H 6.319313 7.334500 9.050987 9.470200 10.900899 33 H 5.016703 6.466777 8.799932 8.614388 9.790459 34 H 2.972929 3.099958 4.335931 4.720515 6.054445 35 H 4.843409 5.226939 6.636054 6.188731 6.854166 36 H 1.085254 2.125793 4.475723 3.903567 4.936985 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288749 4.841712 2.741831 2.737992 2.161346 39 H 8.219618 6.866911 5.077293 4.655015 3.405061 40 H 6.945138 6.153850 5.890040 4.632145 3.404443 41 H 4.471630 3.735342 4.030218 2.674308 2.145395 42 H 2.759441 4.155591 6.491569 6.216409 7.363199 43 H 3.069490 4.100681 6.082481 6.126076 7.404653 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722770 32 H 11.926459 13.246267 13.629296 12.750299 11.375258 33 H 11.061242 12.185185 12.180817 11.044564 9.796886 34 H 7.024047 8.288377 8.698428 7.945647 6.617081 35 H 8.030918 8.852133 8.650909 7.577757 6.605810 36 H 6.242913 7.309300 7.307112 6.231998 4.945354 37 H 2.926793 4.257245 5.286561 5.303292 4.303137 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154580 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608527 9.725840 9.766353 8.692730 7.427732 43 H 8.476763 9.696822 9.971502 9.082802 7.770713 31 32 33 34 35 31 C 0.000000 32 H 15.040200 0.000000 33 H 13.469685 4.162744 0.000000 34 H 10.088100 5.528117 6.065046 0.000000 35 H 9.758494 8.079811 7.050389 4.189703 0.000000 36 H 8.624423 6.893202 4.890302 3.982103 5.083993 37 H 6.627243 9.743406 9.777967 5.035228 7.434766 38 H 4.584662 11.783575 11.266674 6.958310 8.471220 39 H 2.673483 14.059869 13.158197 9.092143 9.804731 40 H 2.675254 13.221545 11.231818 8.530890 7.677575 41 H 4.599850 10.745072 8.923153 6.177876 5.856012 42 H 11.072837 5.192956 2.573867 4.775420 6.225496 43 H 11.332171 4.806720 3.537325 4.764083 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584369 2.284672 0.000000 39 H 8.301313 4.713447 2.456811 0.000000 40 H 6.560936 6.321008 4.954262 4.298536 0.000000 41 H 4.160465 4.771162 4.292826 4.954337 2.479760 42 H 2.499289 7.500287 8.826172 10.684053 8.967514 43 H 3.207748 6.965531 8.488012 10.552031 9.535239 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165591 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237868 0.0641714 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9870986731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9530152139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000066 0.000041 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 815. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2742 80. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1769 1277. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001297 -0.000000212 0.000000126 2 9 -0.000000137 -0.000001834 0.000000066 3 9 -0.000001131 0.000000767 -0.000000217 4 8 0.000001004 0.000000384 0.000000182 5 1 0.000001117 0.000000426 0.000000170 6 7 -0.000000103 0.000001305 0.000000087 7 7 0.000000582 0.000000954 0.000000090 8 7 0.000000182 0.000001255 0.000000004 9 7 0.000000074 0.000000106 -0.000000174 10 7 -0.000000833 -0.000000791 -0.000000076 11 6 0.000000717 0.000000900 -0.000000059 12 6 -0.000000056 0.000001301 -0.000000205 13 6 0.000000263 0.000001317 0.000000004 14 6 0.000000154 0.000000149 0.000000037 15 6 -0.000000018 0.000000382 0.000000129 16 6 -0.000000015 -0.000000805 0.000000065 17 6 -0.000000754 -0.000001300 -0.000000055 18 6 -0.000001102 -0.000000880 -0.000000130 19 6 -0.000001363 -0.000000740 -0.000000128 20 6 -0.000001281 0.000000248 -0.000000185 21 6 -0.000000025 0.000000498 -0.000000231 22 6 0.000000341 0.000000095 0.000000172 23 6 0.000001182 -0.000000607 0.000000167 24 6 0.000000452 -0.000000289 0.000000026 25 6 0.000000245 -0.000000391 0.000000019 26 6 0.000000611 -0.000000634 0.000000257 27 6 0.000000383 -0.000000667 0.000000064 28 6 -0.000000359 -0.000000566 0.000000084 29 6 -0.000000763 -0.000000452 0.000000001 30 6 -0.000000437 -0.000000157 -0.000000001 31 6 -0.000000466 -0.000000814 -0.000000246 32 1 0.000000829 0.000000677 0.000000096 33 1 -0.000000696 0.000001604 -0.000000143 34 1 0.000000499 -0.000000869 0.000000118 35 1 -0.000001569 -0.000001533 -0.000000160 36 1 -0.000000431 0.000000732 -0.000000069 37 1 0.000001553 -0.000000705 0.000000199 38 1 0.000001172 -0.000000657 0.000000165 39 1 0.000000726 -0.000000839 0.000000062 40 1 -0.000001279 -0.000000339 -0.000000159 41 1 -0.000000795 -0.000000134 -0.000000086 42 1 -0.000000300 0.000001454 -0.000000080 43 1 0.000000530 0.000001660 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000687 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 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 20 116 DE= 4.50D-11 DEPred=-2.16D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00192 0.00243 0.00413 0.00869 0.01049 Eigenvalues --- 0.01358 0.01564 0.01581 0.01632 0.01825 Eigenvalues --- 0.01861 0.01941 0.02065 0.02084 0.02102 Eigenvalues --- 0.02113 0.02151 0.02163 0.02196 0.02211 Eigenvalues --- 0.02214 0.02247 0.02290 0.02356 0.02385 Eigenvalues --- 0.02458 0.02520 0.02554 0.02615 0.02890 Eigenvalues --- 0.03150 0.03767 0.04689 0.05347 0.05486 Eigenvalues --- 0.05757 0.05991 0.06534 0.06646 0.07781 Eigenvalues --- 0.08106 0.08845 0.09264 0.10628 0.12206 Eigenvalues --- 0.12838 0.14968 0.15846 0.15944 0.15980 Eigenvalues --- 0.15999 0.16004 0.16019 0.16028 0.16131 Eigenvalues --- 0.16946 0.17418 0.18988 0.20397 0.21529 Eigenvalues --- 0.22026 0.22505 0.22841 0.22965 0.23766 Eigenvalues --- 0.23923 0.24436 0.24491 0.24619 0.24973 Eigenvalues --- 0.25016 0.25826 0.26076 0.27167 0.27868 Eigenvalues --- 0.29837 0.30385 0.31453 0.31697 0.33305 Eigenvalues --- 0.33431 0.33962 0.34362 0.34894 0.34989 Eigenvalues --- 0.35120 0.35241 0.35315 0.35406 0.35419 Eigenvalues --- 0.35445 0.35524 0.35680 0.35793 0.36007 Eigenvalues --- 0.36178 0.36677 0.37137 0.40421 0.42238 Eigenvalues --- 0.42547 0.44706 0.45813 0.46195 0.46625 Eigenvalues --- 0.47698 0.48156 0.48772 0.49825 0.50120 Eigenvalues --- 0.50551 0.51404 0.52465 0.54205 0.54278 Eigenvalues --- 0.56234 0.57278 0.57833 0.60380 0.61277 Eigenvalues --- 0.65776 0.68424 1.28514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.42483865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37924 0.62076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 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0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.551051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669499 5.269953 7.278469 2 9 0 -1.115088 8.032198 3.889906 3 9 0 3.891407 9.710686 3.949325 4 8 0 3.114478 5.648257 4.846613 5 1 0 3.310402 5.419887 3.916283 6 7 0 5.280793 7.424223 0.936332 7 7 0 4.419092 6.009478 2.463457 8 7 0 4.982860 7.078434 3.075667 9 7 0 2.048224 7.513501 8.466226 10 7 0 -0.476295 9.384183 15.405934 11 6 0 4.621311 6.267834 1.183445 12 6 0 5.485255 7.908086 2.148372 13 6 0 4.947649 7.189135 4.523483 14 6 0 3.542144 6.942835 5.040573 15 6 0 2.431906 8.038005 4.930403 16 6 0 1.069207 7.566264 4.581783 17 6 0 0.118708 8.445177 4.213939 18 6 0 0.358897 9.865678 4.401096 19 6 0 1.646216 10.254512 4.347244 20 6 0 2.669001 9.406427 4.438391 21 6 0 3.080858 7.565712 6.292462 22 6 0 2.302037 6.892524 7.351512 23 6 0 1.021327 5.485256 8.851870 24 6 0 1.322191 6.728960 9.333532 25 6 0 0.937307 7.281653 10.646638 26 6 0 0.399008 6.469716 11.652108 27 6 0 0.031748 7.005732 12.875796 28 6 0 0.204956 8.373558 13.114563 29 6 0 0.748806 9.193455 12.120350 30 6 0 1.110776 8.647283 10.898944 31 6 0 -0.171858 8.933090 14.382071 32 1 0 4.280437 5.596766 0.408761 33 1 0 5.976141 8.836704 2.397687 34 1 0 0.844806 6.509520 4.642366 35 1 0 -0.460555 10.489149 4.752815 36 1 0 3.714576 8.343883 6.705534 37 1 0 0.453248 4.697158 9.323761 38 1 0 0.273913 5.404856 11.488635 39 1 0 -0.383030 6.370444 13.650111 40 1 0 0.883690 10.252681 12.308070 41 1 0 1.533017 9.275201 10.123553 42 1 0 5.318200 8.173779 4.796111 43 1 0 5.597734 6.424166 4.956808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183269 0.000000 3 F 5.978310 5.280705 0.000000 4 O 2.853945 4.948504 4.232265 0.000000 5 H 3.744241 5.139050 4.330082 0.977780 0.000000 6 N 7.609536 7.071106 4.029446 4.810122 4.096329 7 N 5.593880 6.062450 4.023083 2.740790 1.920289 8 N 5.649116 6.225562 2.980486 2.944912 2.500905 9 N 2.566653 5.587333 5.350452 4.209231 5.165104 10 N 9.358793 11.612701 12.265289 11.762230 12.730546 11 C 6.845311 6.583631 4.476168 4.009142 3.147364 12 C 6.916476 6.827363 3.005520 4.243573 3.747883 13 C 4.692492 6.153776 2.793479 2.416451 2.485862 14 C 3.363556 4.919406 2.995631 1.377117 1.907119 15 C 3.709015 3.696463 2.427039 2.486728 2.941893 16 C 3.592424 2.338148 3.600467 2.816383 3.173764 17 C 4.677430 1.340821 3.988082 4.147008 4.407708 18 C 5.578319 2.407405 3.564652 5.057504 5.358310 19 C 5.782599 3.573883 2.344135 4.860323 5.131164 20 C 5.116196 4.063087 1.351309 3.806433 4.071423 21 C 2.869609 4.857556 3.278444 2.401717 3.209904 22 C 1.743036 4.995830 4.694999 2.912521 3.871209 23 C 1.715247 5.972626 7.080011 4.522160 5.440970 24 C 2.544132 6.105066 6.669426 4.951026 5.917199 25 C 3.990941 7.101343 7.712387 6.406899 7.375326 26 C 4.709808 8.061365 9.057240 7.373149 8.331947 27 C 6.084836 9.116747 10.094336 8.707109 9.671471 28 C 6.770321 9.324877 9.968923 9.178866 10.147725 29 C 6.299632 8.518382 8.769785 8.430426 9.386603 30 C 4.982606 7.379662 7.560419 7.045544 8.000750 31 C 8.201850 10.572928 11.223055 10.607313 11.575900 32 H 7.356404 6.867415 5.441624 4.588751 3.643482 33 H 7.422325 7.291055 2.741813 4.934830 4.592051 34 H 3.027488 2.593440 4.473203 2.436165 2.791713 35 H 6.177059 2.685076 4.493459 6.018628 6.373172 36 H 3.736260 5.599157 3.081575 3.328979 4.061161 37 H 2.447566 6.565740 8.114244 5.294487 6.158448 38 H 4.437494 8.159224 9.405723 7.228036 8.158493 39 H 6.783935 9.927685 11.114552 9.500300 10.454301 40 H 7.123339 8.932589 8.899929 9.047125 9.983332 41 H 4.914788 6.885919 6.623650 6.595592 7.520156 42 H 5.282738 6.498342 2.261607 3.352193 3.519839 43 H 4.706734 6.984699 3.837680 2.603985 2.706132 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626940 6.153007 0.000000 10 N 15.695697 14.242934 13.680437 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823769 15.426484 12 C 1.320973 2.200158 1.341865 7.203066 14.611020 13 C 3.610250 2.432010 1.452469 4.904804 12.355774 14 C 4.483239 2.877798 2.440268 3.780549 11.381948 15 C 4.944238 3.761602 3.296693 3.595047 10.954752 16 C 5.571979 4.258240 4.221734 4.006265 11.084027 17 C 6.199370 5.243102 5.179153 4.761617 11.247068 18 C 6.495410 5.925361 5.559363 4.991176 11.046984 19 C 5.731929 5.409049 4.778867 4.963946 11.294120 20 C 4.797396 4.301446 3.553943 4.493550 11.409662 21 C 5.792052 4.344423 3.768663 2.407137 9.950656 22 C 7.092971 5.399516 5.050171 1.301007 8.877004 23 C 9.195564 7.254752 7.183069 2.305865 7.771761 24 C 9.309506 7.570098 7.258340 1.376535 6.867229 25 C 10.638433 8.983636 8.586466 2.458066 5.391642 26 C 11.814007 10.040129 9.743591 3.736207 4.832338 27 C 13.049077 11.342756 10.980042 4.875276 3.509521 28 C 13.227800 11.695891 11.193085 5.073891 2.595351 29 C 12.196367 10.810379 10.208174 4.226507 3.511739 30 C 10.869157 9.437182 8.868934 2.842954 4.834747 31 C 14.587529 13.102583 12.563664 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577842 16.182899 33 H 2.148062 3.228303 2.130207 7.348916 14.530938 34 H 5.852295 4.215828 4.461132 4.132565 11.218886 35 H 7.544693 7.008535 6.639018 5.379393 10.710282 36 H 6.048347 4.892954 4.047942 2.562480 9.713012 37 H 10.054404 8.032052 8.076294 3.348298 7.734668 38 H 11.853177 9.949970 9.785350 4.090173 5.634101 39 H 13.958135 12.179158 11.879095 5.838685 3.489160 40 H 12.516035 11.288058 10.588499 4.859940 3.492937 41 H 10.093413 8.813141 8.148614 2.473006 5.652677 42 H 3.932064 3.306640 2.066921 4.959683 12.149469 43 H 4.155092 2.788899 2.084425 5.108981 12.443463 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061732 3.615553 1.517726 0.000000 15 C 4.686864 4.132737 2.686099 1.563381 0.000000 16 C 5.084492 5.053693 3.897171 2.591248 1.483585 17 C 5.847919 5.775367 4.999214 3.828873 2.455606 18 C 6.439405 5.931819 5.313709 4.368638 2.813880 19 C 5.895288 5.007891 4.508554 3.878459 2.422867 20 C 4.925135 3.926894 3.180544 2.682216 1.473386 21 C 5.491770 4.803315 2.599232 1.472408 1.580951 22 C 6.619239 6.183601 3.883940 2.623135 2.681560 23 C 8.507470 8.410330 6.087211 4.796357 4.887143 24 C 8.804587 8.387370 6.040884 4.837709 4.725740 25 C 10.205476 9.659026 7.320139 6.190956 5.956613 26 C 11.289885 10.874733 8.486754 7.335907 7.195382 27 C 12.582514 12.067834 9.693341 8.585893 8.363948 28 C 12.895342 12.180131 9.884465 8.852859 8.488368 29 C 11.965427 11.114247 8.908422 7.936704 7.474171 30 C 10.600781 9.810963 7.582499 6.567891 6.143296 31 C 14.292718 13.517284 11.244665 10.247854 9.844532 32 H 1.080122 3.133693 4.462258 4.879617 5.460948 33 H 3.147863 1.079564 2.879460 4.061518 4.428789 34 H 5.126845 5.450666 4.160449 2.760790 2.222188 35 H 7.509012 6.985533 6.339665 5.355440 3.795520 36 H 5.968719 4.908457 2.759576 2.182833 2.211310 37 H 9.279252 9.333668 7.032230 5.738470 5.863270 38 H 11.217912 10.984751 8.575593 7.390819 7.389237 39 H 13.433976 13.003504 10.601025 9.479386 9.313320 40 H 12.393793 11.396974 9.300585 8.416589 7.856955 41 H 9.925087 9.005149 6.882744 5.942492 5.413637 42 H 4.143626 2.666275 1.086811 2.174709 2.892604 43 H 3.900783 3.178362 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640675 3.723984 4.034375 3.615483 2.644889 22 C 3.105672 4.125776 4.617402 4.556171 3.865314 23 C 4.750424 5.575505 6.279833 6.589988 6.129372 24 C 4.831584 5.532090 5.924176 6.115356 5.739785 25 C 6.072962 6.588134 6.783696 7.001628 6.786440 26 C 7.186173 7.701128 8.006956 8.321132 8.112635 27 C 8.377420 8.781078 8.950244 9.268078 9.160144 28 C 8.614348 8.901331 8.841642 9.081910 9.078232 29 C 7.718835 7.966699 7.758273 7.896351 7.921175 30 C 6.409123 6.761238 6.653708 6.767174 6.689029 31 C 9.972668 10.183978 10.038490 10.283448 10.352358 32 H 5.621835 6.317658 7.038524 6.644198 5.774786 33 H 5.519266 6.145046 6.051930 4.955724 3.927624 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480372 4.375909 4.345903 3.672893 2.713331 37 H 5.576516 6.345853 7.138286 7.554672 7.138180 38 H 7.280713 7.885991 8.374925 8.740814 8.453103 39 H 9.261401 9.674586 9.915210 10.283343 10.167983 40 H 8.182101 8.328700 7.933815 7.997262 8.113898 41 H 5.817801 6.132924 5.871434 5.859830 5.799030 42 H 4.297552 5.239017 5.254830 4.244337 2.943745 43 H 4.685359 5.886941 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825625 7.727408 6.625283 5.707724 4.232133 32 H 6.319310 7.334497 9.050984 9.470196 10.900894 33 H 5.016708 6.466782 8.799935 8.614394 9.790466 34 H 2.972926 3.099950 4.335920 4.720497 6.054422 35 H 4.843408 5.226935 6.636050 6.188713 6.854137 36 H 1.085254 2.125794 4.475723 3.903570 4.936989 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945134 6.153847 5.890043 4.632145 3.404444 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759440 4.155590 6.491568 6.216412 7.363205 43 H 3.069489 4.100681 6.082480 6.126082 7.404663 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785744 2.423015 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926457 13.246263 13.629289 12.750290 11.375251 33 H 11.061254 12.185197 12.180826 11.044568 9.796889 34 H 7.024016 8.288345 8.698401 7.945626 6.617064 35 H 8.030873 8.852083 8.650864 7.577727 6.605789 36 H 6.242923 7.309310 7.307118 6.231998 4.945353 37 H 2.926791 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608540 9.725853 9.766362 8.692731 7.427731 43 H 8.476784 9.696845 9.971518 9.082808 7.770716 31 32 33 34 35 31 C 0.000000 32 H 15.040192 0.000000 33 H 13.469694 4.162744 0.000000 34 H 10.088070 5.528118 6.065061 0.000000 35 H 9.758444 8.079803 7.050408 4.189703 0.000000 36 H 8.624429 6.893199 4.890306 3.982101 5.083994 37 H 6.627246 9.743402 9.777969 5.035219 7.434765 38 H 4.584661 11.783576 11.266691 6.958276 8.471171 39 H 2.673483 14.059866 13.158212 9.092106 9.804673 40 H 2.675254 13.221535 11.231818 8.530873 7.677551 41 H 4.599849 10.745063 8.923152 6.177867 5.856008 42 H 11.072846 5.192955 2.573867 4.775421 6.225497 43 H 11.332188 4.806723 3.537320 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284662 0.000000 39 H 8.301325 4.713444 2.456810 0.000000 40 H 6.560933 6.321014 4.954261 4.298536 0.000000 41 H 4.160458 4.771168 4.292826 4.954337 2.479759 42 H 2.499288 7.500284 8.826190 10.684070 8.967510 43 H 3.207747 6.965527 8.488040 10.552059 9.535240 41 42 43 41 H 0.000000 42 H 6.627396 0.000000 43 H 7.165583 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237877 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9877503338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9536668633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000040 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1240 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001195 -0.000000182 0.000000141 2 9 -0.000000388 -0.000001928 -0.000000014 3 9 -0.000001201 0.000000711 -0.000000118 4 8 0.000000971 0.000000397 0.000000141 5 1 0.000001081 0.000000368 0.000000061 6 7 -0.000000007 0.000001155 0.000000012 7 7 0.000000710 0.000000858 0.000000058 8 7 0.000000178 0.000001219 -0.000000015 9 7 0.000000090 0.000000020 0.000000068 10 7 -0.000000793 -0.000000772 0.000000030 11 6 0.000000581 0.000000952 0.000000006 12 6 -0.000000210 0.000001440 -0.000000105 13 6 0.000000143 0.000001283 0.000000037 14 6 0.000000334 0.000000665 0.000000006 15 6 -0.000000469 -0.000000022 -0.000000045 16 6 0.000000032 -0.000000696 0.000000043 17 6 -0.000000262 -0.000001234 0.000000023 18 6 -0.000001385 -0.000001218 -0.000000144 19 6 -0.000001391 -0.000000263 -0.000000181 20 6 -0.000000804 -0.000000079 -0.000000101 21 6 -0.000000001 0.000000443 -0.000000058 22 6 0.000000388 0.000000048 -0.000000010 23 6 0.000001104 -0.000000428 0.000000171 24 6 0.000000481 -0.000000283 0.000000101 25 6 0.000000224 -0.000000386 0.000000040 26 6 0.000000702 -0.000000586 0.000000120 27 6 0.000000473 -0.000000554 0.000000148 28 6 -0.000000328 -0.000000540 0.000000108 29 6 -0.000000854 -0.000000481 0.000000017 30 6 -0.000000545 -0.000000275 -0.000000027 31 6 -0.000000467 -0.000000896 -0.000000445 32 1 0.000000926 0.000000672 0.000000108 33 1 -0.000000734 0.000001674 -0.000000147 34 1 0.000000520 -0.000000755 0.000000097 35 1 -0.000001528 -0.000001482 -0.000000162 36 1 -0.000000393 0.000000787 -0.000000069 37 1 0.000001523 -0.000000731 0.000000215 38 1 0.000001258 -0.000000699 0.000000188 39 1 0.000000821 -0.000000882 0.000000115 40 1 -0.000001337 -0.000000337 -0.000000193 41 1 -0.000000876 -0.000000104 -0.000000125 42 1 -0.000000349 0.000001478 -0.000000105 43 1 0.000000586 0.000001644 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000076 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 20 117 DE= 1.50D-11 DEPred=-3.55D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00124 0.00262 0.00406 0.00897 0.01033 Eigenvalues --- 0.01360 0.01565 0.01582 0.01619 0.01825 Eigenvalues --- 0.01860 0.01940 0.02064 0.02087 0.02105 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02271 0.02356 0.02393 Eigenvalues --- 0.02457 0.02520 0.02555 0.02619 0.02904 Eigenvalues --- 0.03102 0.03800 0.04654 0.05366 0.05492 Eigenvalues --- 0.05760 0.05994 0.06527 0.06642 0.07769 Eigenvalues --- 0.08099 0.08902 0.09264 0.10630 0.12210 Eigenvalues --- 0.12915 0.14900 0.15847 0.15964 0.15984 Eigenvalues --- 0.16000 0.16004 0.16020 0.16028 0.16137 Eigenvalues --- 0.16942 0.17429 0.18986 0.20482 0.21614 Eigenvalues --- 0.22031 0.22536 0.22825 0.22968 0.23777 Eigenvalues --- 0.23937 0.24441 0.24492 0.24644 0.24979 Eigenvalues --- 0.25019 0.25789 0.26044 0.27370 0.27889 Eigenvalues --- 0.29816 0.30459 0.31439 0.31872 0.33332 Eigenvalues --- 0.33399 0.34039 0.34356 0.34892 0.35011 Eigenvalues --- 0.35118 0.35245 0.35317 0.35400 0.35415 Eigenvalues --- 0.35433 0.35521 0.35680 0.35801 0.36007 Eigenvalues --- 0.36178 0.36670 0.37131 0.40661 0.42261 Eigenvalues --- 0.42547 0.45385 0.45809 0.46123 0.46648 Eigenvalues --- 0.47724 0.48150 0.48892 0.49807 0.50058 Eigenvalues --- 0.50567 0.51427 0.52455 0.54206 0.54327 Eigenvalues --- 0.56370 0.57285 0.57800 0.60387 0.61205 Eigenvalues --- 0.65743 0.68490 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.57735081D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28798 0.71202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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D109 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000021 0.000004 NO Predicted change in Energy=-2.388527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669517 5.269942 7.278480 2 9 0 -1.115079 8.032205 3.889908 3 9 0 3.891424 9.710679 3.949343 4 8 0 3.114475 5.648253 4.846612 5 1 0 3.310387 5.419889 3.916278 6 7 0 5.280783 7.424236 0.936328 7 7 0 4.419059 6.009494 2.463444 8 7 0 4.982852 7.078433 3.075661 9 7 0 2.048229 7.513496 8.466229 10 7 0 -0.476322 9.384195 15.405921 11 6 0 4.621278 6.267859 1.183434 12 6 0 5.485260 7.908084 2.148372 13 6 0 4.947652 7.189122 4.523479 14 6 0 3.542147 6.942828 5.040575 15 6 0 2.431913 8.038002 4.930412 16 6 0 1.069213 7.566266 4.581792 17 6 0 0.118718 8.445181 4.213941 18 6 0 0.358912 9.865681 4.401094 19 6 0 1.646233 10.254512 4.347247 20 6 0 2.669014 9.406423 4.438400 21 6 0 3.080869 7.565703 6.292467 22 6 0 2.302048 6.892515 7.351518 23 6 0 1.021342 5.485248 8.851879 24 6 0 1.322199 6.728955 9.333537 25 6 0 0.937308 7.281652 10.646639 26 6 0 0.399028 6.469712 11.652117 27 6 0 0.031761 7.005732 12.875802 28 6 0 0.204943 8.373563 13.114557 29 6 0 0.748775 9.193462 12.120336 30 6 0 1.110752 8.647287 10.898933 31 6 0 -0.171879 8.933098 14.382061 32 1 0 4.280385 5.596805 0.408745 33 1 0 5.976166 8.836690 2.397693 34 1 0 0.844807 6.509524 4.642381 35 1 0 -0.460539 10.489156 4.752807 36 1 0 3.714591 8.343871 6.705538 37 1 0 0.453264 4.697150 9.323772 38 1 0 0.273955 5.404849 11.488653 39 1 0 -0.383003 6.370443 13.650123 40 1 0 0.883639 10.252692 12.308047 41 1 0 1.532980 9.275206 10.123537 42 1 0 5.318211 8.173761 4.796113 43 1 0 5.597733 6.424144 4.956793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183290 0.000000 3 F 5.978308 5.280708 0.000000 4 O 2.853945 4.948498 4.232263 0.000000 5 H 3.744241 5.139031 4.330078 0.977780 0.000000 6 N 7.609541 7.071090 4.029441 4.810128 4.096336 7 N 5.593879 6.062412 4.023066 2.740789 1.920290 8 N 5.649116 6.225547 2.980478 2.944913 2.500908 9 N 2.566653 5.587333 5.350442 4.209233 5.165103 10 N 9.358793 11.612684 12.265275 11.762232 12.730545 11 C 6.845313 6.583594 4.476153 4.009145 3.147368 12 C 6.916480 6.827359 3.005522 4.243579 3.747890 13 C 4.692489 6.153771 2.793474 2.416450 2.485863 14 C 3.363556 4.919404 2.995627 1.377117 1.907118 15 C 3.709021 3.696462 2.427038 2.486728 2.941887 16 C 3.592436 2.338147 3.600469 2.816380 3.173752 17 C 4.677448 1.340821 3.988083 4.147004 4.407692 18 C 5.578339 2.407404 3.564652 5.057501 5.358294 19 C 5.782613 3.573884 2.344135 4.860322 5.131153 20 C 5.116202 4.063087 1.351309 3.806431 4.071416 21 C 2.869609 4.857560 3.278438 2.401717 3.209902 22 C 1.743036 4.995838 4.694993 2.912522 3.871208 23 C 1.715247 5.972641 7.080007 4.522161 5.440971 24 C 2.544132 6.105070 6.669418 4.951027 5.917199 25 C 3.990941 7.101340 7.712377 6.406900 7.375326 26 C 4.709808 8.061376 9.057230 7.373150 8.331948 27 C 6.084836 9.116752 10.094326 8.707110 9.671471 28 C 6.770320 9.324866 9.968910 9.178868 10.147725 29 C 6.299631 8.518357 8.769771 8.430428 9.386602 30 C 4.982606 7.379640 7.560407 7.045545 8.000748 31 C 8.201849 10.572914 11.223042 10.607315 11.575899 32 H 7.356407 6.867365 5.441606 4.588753 3.643484 33 H 7.422331 7.291067 2.741828 4.934836 4.592059 34 H 3.027496 2.593439 4.473206 2.436163 2.791704 35 H 6.177084 2.685075 4.493458 6.018627 6.373157 36 H 3.736259 5.599162 3.081565 3.328979 4.061160 37 H 2.447566 6.565757 8.114241 5.294488 6.158449 38 H 4.437494 8.159249 9.405714 7.228037 8.158494 39 H 6.783935 9.927698 11.114542 9.500301 10.454302 40 H 7.123339 8.932553 8.899915 9.047127 9.983331 41 H 4.914788 6.885884 6.623637 6.595594 7.520154 42 H 5.282734 6.498343 2.261605 3.352193 3.519841 43 H 4.706728 6.984694 3.837676 2.603981 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626935 6.153008 0.000000 10 N 15.695694 14.242930 13.680439 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426478 12 C 1.320973 2.200158 1.341865 7.203069 14.611023 13 C 3.610250 2.432010 1.452469 4.904808 12.355783 14 C 4.483241 2.877792 2.440267 3.780550 11.381949 15 C 4.944236 3.761585 3.296689 3.595041 10.954742 16 C 5.571974 4.258216 4.221727 4.006259 11.084012 17 C 6.199354 5.243066 5.179139 4.761617 11.247054 18 C 6.495388 5.925323 5.559348 4.991181 11.046975 19 C 5.731910 5.409016 4.778853 4.963949 11.294112 20 C 4.797386 4.301422 3.553933 4.493545 11.409651 21 C 5.792052 4.344416 3.768662 2.407137 9.950656 22 C 7.092972 5.399512 5.050171 1.301007 8.877004 23 C 9.195568 7.254751 7.183070 2.305866 7.771760 24 C 9.309507 7.570095 7.258341 1.376535 6.867228 25 C 10.638433 8.983633 8.586468 2.458066 5.391641 26 C 11.814008 10.040127 9.743591 3.736206 4.832338 27 C 13.049077 11.342754 10.980043 4.875275 3.509521 28 C 13.227798 11.695888 11.193088 5.073892 2.595351 29 C 12.196364 10.810375 10.208178 4.226508 3.511739 30 C 10.869154 9.437177 8.868937 2.842956 4.834747 31 C 14.587527 13.102580 12.563667 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182888 33 H 2.148062 3.228303 2.130207 7.348921 14.530944 34 H 5.852299 4.215812 4.461130 4.132554 11.218864 35 H 7.544669 7.008497 6.639003 5.379403 10.710277 36 H 6.048344 4.892948 4.047941 2.562482 9.713017 37 H 10.054409 8.032053 8.076296 3.348298 7.734666 38 H 11.853178 9.949969 9.785348 4.090171 5.634101 39 H 13.958135 12.179157 11.879095 5.838684 3.489160 40 H 12.516031 11.288053 10.588504 4.859942 3.492936 41 H 10.093410 8.813135 8.148618 2.473009 5.652677 42 H 3.932064 3.306639 2.066921 4.959686 12.149477 43 H 4.155091 2.788905 2.084425 5.108992 12.443485 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615556 1.517726 0.000000 15 C 4.686851 4.132742 2.686100 1.563382 0.000000 16 C 5.084472 5.053696 3.897169 2.591247 1.483585 17 C 5.847884 5.775364 4.999210 3.828871 2.455605 18 C 6.439365 5.931812 5.313707 4.368638 2.813880 19 C 5.895253 5.007885 4.508552 3.878460 2.422869 20 C 4.925112 3.926894 3.180543 2.682215 1.473386 21 C 5.491765 4.803317 2.599233 1.472408 1.580951 22 C 6.619236 6.183604 3.883942 2.623135 2.681560 23 C 8.507472 8.410334 6.087212 4.796357 4.887144 24 C 8.804585 8.387373 6.040887 4.837709 4.725736 25 C 10.205472 9.659029 7.320144 6.190957 5.956607 26 C 11.289883 10.874734 8.486755 7.335906 7.195379 27 C 12.582511 12.067836 9.693344 8.585892 8.363943 28 C 12.895337 12.180133 9.884473 8.852860 8.488359 29 C 11.965420 11.114251 8.908434 7.936706 7.474159 30 C 10.600774 9.810967 7.582510 6.567894 6.143285 31 C 14.292712 13.517287 11.244674 10.247855 9.844522 32 H 1.080122 3.133693 4.462258 4.879613 5.460930 33 H 3.147863 1.079564 2.879459 4.061525 4.428802 34 H 5.126836 5.450675 4.160448 2.760789 2.222187 35 H 7.508971 6.985524 6.339665 5.355442 3.795521 36 H 5.968714 4.908456 2.759577 2.182833 2.211310 37 H 9.279255 9.333673 7.032230 5.738470 5.863272 38 H 11.217912 10.984751 8.575589 7.390817 7.389237 39 H 13.433975 13.003505 10.601026 9.479386 9.313317 40 H 12.393784 11.396979 9.300600 8.416592 7.856940 41 H 9.925078 9.005154 6.882760 5.942495 5.413622 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900786 3.178358 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723988 4.034383 3.615489 2.644890 22 C 3.105673 4.125784 4.617413 4.556179 3.865314 23 C 4.750429 5.575518 6.279849 6.589999 6.129375 24 C 4.831581 5.532094 5.924185 6.115361 5.739783 25 C 6.072955 6.588133 6.783700 7.001630 6.786434 26 C 7.186173 7.701137 8.006969 8.321140 8.112633 27 C 8.377417 8.781082 8.950252 9.268082 9.160140 28 C 8.614336 8.901322 8.841638 9.081906 9.078224 29 C 7.718815 7.966679 7.758258 7.896340 7.921162 30 C 6.409104 6.761220 6.653696 6.767164 6.689018 31 C 9.972654 10.183967 10.038484 10.283442 10.352348 32 H 5.621807 6.317613 7.038473 6.644155 5.774758 33 H 5.519280 6.145057 6.051940 4.955734 3.927637 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375914 4.345912 3.672900 2.713330 37 H 5.576522 6.345867 7.138304 7.554684 7.138183 38 H 7.280721 7.886010 8.374947 8.740828 8.453105 39 H 9.261402 9.674595 9.915225 10.283351 10.167981 40 H 8.182075 8.328671 7.933790 7.997243 8.113882 41 H 5.817774 6.132895 5.871409 5.859812 5.799015 42 H 4.297554 5.239019 5.254834 4.244341 2.943749 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032784 2.509037 1.399992 27 C 7.276738 5.973670 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518029 4.950551 3.764155 2.421228 30 C 5.125496 4.133106 3.767879 2.484989 1.399533 31 C 8.825626 7.727408 6.625282 5.707724 4.232133 32 H 6.319302 7.334493 9.050984 9.470192 10.900888 33 H 5.016714 6.466787 8.799941 8.614399 9.790472 34 H 2.972923 3.099945 4.335918 4.720487 6.054408 35 H 4.843419 5.226951 6.636073 6.188728 6.854146 36 H 1.085254 2.125794 4.475723 3.903571 4.936992 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288752 4.841714 2.741830 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945137 6.153849 5.890041 4.632145 3.404443 41 H 4.471628 3.735341 4.030220 2.674308 2.145395 42 H 2.759441 4.155590 6.491566 6.216413 7.363208 43 H 3.069493 4.100685 6.082481 6.126091 7.404676 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926454 13.246259 13.629280 12.750278 11.375239 33 H 11.061257 12.185201 12.180832 11.044577 9.796898 34 H 7.024009 8.288334 8.698382 7.945601 6.617039 35 H 8.030894 8.852098 8.650865 7.577714 6.605778 36 H 6.242922 7.309310 7.307123 6.232007 4.945362 37 H 2.926792 4.257245 5.286561 5.303294 4.303139 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608539 9.725854 9.766369 8.692744 7.427743 43 H 8.476790 9.696855 9.971536 9.082834 7.770740 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469700 4.162744 0.000000 34 H 10.088049 5.528103 6.065078 0.000000 35 H 9.758441 8.079749 7.050417 4.189702 0.000000 36 H 8.624433 6.893192 4.890308 3.982098 5.084006 37 H 6.627243 9.743405 9.777975 5.035219 7.434789 38 H 4.584661 11.783577 11.266690 6.958278 8.471203 39 H 2.673483 14.059865 13.158213 9.092100 9.804695 40 H 2.675253 13.221519 11.231830 8.530842 7.677525 41 H 4.599849 10.745048 8.923164 6.177836 5.855982 42 H 11.072854 5.192954 2.573867 4.775423 6.225503 43 H 11.332209 4.806728 3.537312 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584377 2.284667 0.000000 39 H 8.301323 4.713445 2.456810 0.000000 40 H 6.560945 6.321010 4.954261 4.298536 0.000000 41 H 4.160472 4.771165 4.292826 4.954337 2.479760 42 H 2.499288 7.500282 8.826183 10.684068 8.967528 43 H 3.207754 6.965527 8.488037 10.552065 9.535272 41 42 43 41 H 0.000000 42 H 6.627413 0.000000 43 H 7.165613 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237885 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9882596859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9541761968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000009 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2027 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1702 220. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001215 -0.000000239 0.000000157 2 9 -0.000000221 -0.000001851 0.000000051 3 9 -0.000001065 0.000000722 -0.000000210 4 8 0.000001054 0.000000356 0.000000137 5 1 0.000001042 0.000000432 0.000000152 6 7 -0.000000090 0.000001300 -0.000000111 7 7 0.000000706 0.000000938 0.000000007 8 7 0.000000201 0.000001273 0.000000084 9 7 0.000000136 0.000000019 -0.000000067 10 7 -0.000000796 -0.000000821 -0.000000075 11 6 0.000000642 0.000000804 0.000000086 12 6 -0.000000245 0.000001266 -0.000000097 13 6 0.000000183 0.000001313 -0.000000098 14 6 0.000000221 0.000000326 -0.000000011 15 6 0.000000081 0.000000140 0.000000070 16 6 -0.000000156 -0.000000723 0.000000090 17 6 -0.000000575 -0.000001345 -0.000000044 18 6 -0.000001070 -0.000000829 -0.000000079 19 6 -0.000001523 -0.000000678 -0.000000142 20 6 -0.000001206 0.000000218 -0.000000173 21 6 -0.000000029 0.000000437 -0.000000164 22 6 0.000000247 0.000000201 0.000000113 23 6 0.000001125 -0.000000483 0.000000083 24 6 0.000000476 -0.000000301 0.000000090 25 6 0.000000225 -0.000000396 0.000000041 26 6 0.000000623 -0.000000616 0.000000161 27 6 0.000000424 -0.000000691 0.000000040 28 6 -0.000000306 -0.000000599 0.000000004 29 6 -0.000000749 -0.000000411 -0.000000051 30 6 -0.000000453 -0.000000224 0.000000001 31 6 -0.000000550 -0.000000719 -0.000000117 32 1 0.000000919 0.000000684 0.000000094 33 1 -0.000000695 0.000001704 -0.000000106 34 1 0.000000531 -0.000000857 0.000000062 35 1 -0.000001545 -0.000001540 -0.000000146 36 1 -0.000000397 0.000000820 -0.000000073 37 1 0.000001546 -0.000000743 0.000000228 38 1 0.000001181 -0.000000678 0.000000186 39 1 0.000000724 -0.000000890 0.000000097 40 1 -0.000001267 -0.000000324 -0.000000168 41 1 -0.000000806 -0.000000117 -0.000000106 42 1 -0.000000323 0.000001500 -0.000000059 43 1 0.000000568 0.000001619 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000684 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 0.000000046 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 20 118 DE= -8.19D-12 DEPred=-2.39D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00115 0.00261 0.00391 0.00905 0.01035 Eigenvalues --- 0.01359 0.01562 0.01580 0.01628 0.01825 Eigenvalues --- 0.01861 0.01939 0.02065 0.02087 0.02107 Eigenvalues --- 0.02112 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02247 0.02275 0.02355 0.02393 Eigenvalues --- 0.02459 0.02521 0.02554 0.02619 0.02900 Eigenvalues --- 0.03123 0.03783 0.04672 0.05352 0.05495 Eigenvalues --- 0.05758 0.05993 0.06531 0.06643 0.07786 Eigenvalues --- 0.08107 0.08896 0.09265 0.10624 0.12208 Eigenvalues --- 0.12900 0.14958 0.15845 0.15966 0.15985 Eigenvalues --- 0.16000 0.16005 0.16021 0.16029 0.16137 Eigenvalues --- 0.16943 0.17431 0.18989 0.20453 0.21640 Eigenvalues --- 0.22031 0.22518 0.22839 0.22973 0.23763 Eigenvalues --- 0.23936 0.24441 0.24492 0.24647 0.24978 Eigenvalues --- 0.25022 0.25838 0.26088 0.27373 0.27887 Eigenvalues --- 0.29840 0.30459 0.31448 0.31868 0.33332 Eigenvalues --- 0.33462 0.34051 0.34358 0.34905 0.35013 Eigenvalues --- 0.35120 0.35244 0.35318 0.35405 0.35421 Eigenvalues --- 0.35442 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36199 0.36677 0.37136 0.40659 0.42261 Eigenvalues --- 0.42547 0.45403 0.45813 0.46167 0.46648 Eigenvalues --- 0.47735 0.48155 0.48911 0.49884 0.50164 Eigenvalues --- 0.50560 0.51508 0.52465 0.54209 0.54337 Eigenvalues --- 0.56383 0.57345 0.57831 0.60387 0.61279 Eigenvalues --- 0.65827 0.68522 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.07401216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73411 0.26589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.826948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669516 5.269943 7.278478 2 9 0 -1.115082 8.032205 3.889916 3 9 0 3.891420 9.710679 3.949336 4 8 0 3.114476 5.648253 4.846611 5 1 0 3.310389 5.419889 3.916277 6 7 0 5.280785 7.424234 0.936328 7 7 0 4.419063 6.009493 2.463445 8 7 0 4.982853 7.078433 3.075661 9 7 0 2.048230 7.513496 8.466228 10 7 0 -0.476323 9.384195 15.405919 11 6 0 4.621282 6.267856 1.183434 12 6 0 5.485261 7.908084 2.148371 13 6 0 4.947652 7.189124 4.523478 14 6 0 3.542147 6.942828 5.040574 15 6 0 2.431913 8.038002 4.930410 16 6 0 1.069212 7.566265 4.581792 17 6 0 0.118716 8.445181 4.213946 18 6 0 0.358910 9.865681 4.401101 19 6 0 1.646230 10.254512 4.347250 20 6 0 2.669012 9.406423 4.438399 21 6 0 3.080868 7.565703 6.292466 22 6 0 2.302048 6.892516 7.351517 23 6 0 1.021341 5.485248 8.851878 24 6 0 1.322200 6.728955 9.333536 25 6 0 0.937309 7.281652 10.646639 26 6 0 0.399025 6.469713 11.652115 27 6 0 0.031757 7.005733 12.875800 28 6 0 0.204943 8.373563 13.114556 29 6 0 0.748779 9.193462 12.120337 30 6 0 1.110756 8.647286 10.898934 31 6 0 -0.171880 8.933099 14.382060 32 1 0 4.280391 5.596801 0.408747 33 1 0 5.976165 8.836691 2.397692 34 1 0 0.844807 6.509523 4.642379 35 1 0 -0.460540 10.489155 4.752819 36 1 0 3.714590 8.343872 6.705537 37 1 0 0.453263 4.697150 9.323770 38 1 0 0.273948 5.404850 11.488650 39 1 0 -0.383009 6.370444 13.650120 40 1 0 0.883646 10.252691 12.308049 41 1 0 1.532987 9.275205 10.123538 42 1 0 5.318210 8.173764 4.796111 43 1 0 5.597734 6.424147 4.956794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183284 0.000000 3 F 5.978309 5.280707 0.000000 4 O 2.853946 4.948500 4.232263 0.000000 5 H 3.744241 5.139035 4.330077 0.977780 0.000000 6 N 7.609541 7.071098 4.029439 4.810127 4.096335 7 N 5.593879 6.062420 4.023065 2.740789 1.920290 8 N 5.649116 6.225553 2.980478 2.944913 2.500908 9 N 2.566653 5.587328 5.350446 4.209233 5.165103 10 N 9.358793 11.612675 12.265279 11.762232 12.730545 11 C 6.845313 6.583604 4.476152 4.009144 3.147367 12 C 6.916480 6.827365 3.005520 4.243578 3.747889 13 C 4.692489 6.153773 2.793475 2.416450 2.485863 14 C 3.363556 4.919404 2.995628 1.377117 1.907118 15 C 3.709019 3.696463 2.427038 2.486728 2.941888 16 C 3.592433 2.338147 3.600468 2.816382 3.173754 17 C 4.677443 1.340821 3.988083 4.147005 4.407695 18 C 5.578333 2.407404 3.564653 5.057502 5.358298 19 C 5.782609 3.573884 2.344135 4.860322 5.131154 20 C 5.116201 4.063087 1.351309 3.806431 4.071416 21 C 2.869609 4.857558 3.278440 2.401717 3.209903 22 C 1.743036 4.995833 4.694996 2.912522 3.871209 23 C 1.715247 5.972634 7.080009 4.522161 5.440971 24 C 2.544132 6.105064 6.669421 4.951027 5.917199 25 C 3.990941 7.101334 7.712380 6.406900 7.375326 26 C 4.709808 8.061367 9.057234 7.373151 8.331948 27 C 6.084836 9.116742 10.094329 8.707110 9.671472 28 C 6.770320 9.324858 9.968914 9.178868 10.147725 29 C 6.299631 8.518352 8.769775 8.430428 9.386602 30 C 4.982606 7.379635 7.560411 7.045545 8.000748 31 C 8.201849 10.572905 11.223046 10.607315 11.575899 32 H 7.356407 6.867377 5.441605 4.588753 3.643484 33 H 7.422331 7.291070 2.741827 4.934836 4.592058 34 H 3.027494 2.593439 4.473205 2.436164 2.791705 35 H 6.177076 2.685075 4.493459 6.018627 6.373160 36 H 3.736259 5.599160 3.081570 3.328979 4.061161 37 H 2.447566 6.565750 8.114243 5.294488 6.158449 38 H 4.437495 8.159238 9.405718 7.228038 8.158495 39 H 6.783936 9.927687 11.114546 9.500302 10.454302 40 H 7.123338 8.932549 8.899919 9.047127 9.983330 41 H 4.914787 6.885882 6.623641 6.595593 7.520154 42 H 5.282735 6.498343 2.261606 3.352193 3.519841 43 H 4.706730 6.984696 3.837677 2.603982 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626936 6.153008 0.000000 10 N 15.695694 14.242930 13.680439 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426478 12 C 1.320973 2.200158 1.341865 7.203069 14.611023 13 C 3.610250 2.432010 1.452469 4.904808 12.355782 14 C 4.483241 2.877792 2.440267 3.780550 11.381949 15 C 4.944237 3.761586 3.296690 3.595042 10.954741 16 C 5.571978 4.258220 4.221729 4.006258 11.084010 17 C 6.199361 5.243073 5.179143 4.761613 11.247047 18 C 6.495397 5.925330 5.559352 4.991175 11.046966 19 C 5.731915 5.409021 4.778856 4.963945 11.294107 20 C 4.797388 4.301424 3.553935 4.493546 11.409651 21 C 5.792052 4.344417 3.768662 2.407137 9.950656 22 C 7.092973 5.399512 5.050171 1.301007 8.877004 23 C 9.195568 7.254751 7.183070 2.305866 7.771760 24 C 9.309507 7.570095 7.258341 1.376535 6.867228 25 C 10.638433 8.983633 8.586468 2.458066 5.391641 26 C 11.814008 10.040128 9.743592 3.736206 4.832338 27 C 13.049078 11.342754 10.980043 4.875275 3.509521 28 C 13.227798 11.695888 11.193087 5.073892 2.595351 29 C 12.196364 10.810374 10.208177 4.226508 3.511739 30 C 10.869155 9.437177 8.868936 2.842955 4.834746 31 C 14.587527 13.102580 12.563666 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182889 33 H 2.148062 3.228303 2.130207 7.348921 14.530944 34 H 5.852300 4.215814 4.461131 4.132555 11.218865 35 H 7.544678 7.008504 6.639007 5.379394 10.710263 36 H 6.048345 4.892949 4.047941 2.562482 9.713016 37 H 10.054409 8.032052 8.076296 3.348298 7.734666 38 H 11.853179 9.949970 9.785349 4.090171 5.634101 39 H 13.958136 12.179157 11.879095 5.838684 3.489160 40 H 12.516031 11.288052 10.588503 4.859941 3.492936 41 H 10.093410 8.813134 8.148617 2.473009 5.652677 42 H 3.932064 3.306639 2.066921 4.959685 12.149476 43 H 4.155091 2.788905 2.084425 5.108991 12.443483 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615556 1.517726 0.000000 15 C 4.686852 4.132742 2.686099 1.563381 0.000000 16 C 5.084477 5.053698 3.897170 2.591247 1.483585 17 C 5.847893 5.775369 4.999211 3.828872 2.455605 18 C 6.439374 5.931817 5.313707 4.368638 2.813880 19 C 5.895260 5.007889 4.508552 3.878459 2.422868 20 C 4.925114 3.926895 3.180543 2.682215 1.473386 21 C 5.491765 4.803317 2.599233 1.472408 1.580950 22 C 6.619237 6.183604 3.883941 2.623135 2.681560 23 C 8.507471 8.410334 6.087212 4.796357 4.887143 24 C 8.804585 8.387373 6.040887 4.837710 4.725736 25 C 10.205473 9.659029 7.320144 6.190957 5.956607 26 C 11.289884 10.874735 8.486755 7.335907 7.195379 27 C 12.582512 12.067836 9.693344 8.585893 8.363943 28 C 12.895337 12.180133 9.884473 8.852860 8.488359 29 C 11.965420 11.114250 8.908432 7.936706 7.474160 30 C 10.600774 9.810967 7.582509 6.567893 6.143285 31 C 14.292712 13.517287 11.244673 10.247855 9.844522 32 H 1.080122 3.133693 4.462258 4.879613 5.460932 33 H 3.147863 1.079564 2.879459 4.061524 4.428802 34 H 5.126838 5.450675 4.160448 2.760789 2.222187 35 H 7.508981 6.985530 6.339664 5.355441 3.795521 36 H 5.968714 4.908457 2.759576 2.182833 2.211310 37 H 9.279254 9.333673 7.032230 5.738471 5.863271 38 H 11.217913 10.984752 8.575591 7.390818 7.389236 39 H 13.433976 13.003506 10.601027 9.479386 9.313317 40 H 12.393784 11.396978 9.300598 8.416591 7.856941 41 H 9.925078 9.005153 6.882757 5.942494 5.413623 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900786 3.178358 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723986 4.034379 3.615486 2.644889 22 C 3.105672 4.125780 4.617407 4.556175 3.865314 23 C 4.750426 5.575512 6.279842 6.589994 6.129374 24 C 4.831579 5.532088 5.924178 6.115357 5.739783 25 C 6.072953 6.588127 6.783693 7.001625 6.786434 26 C 7.186170 7.701130 8.006960 8.321134 8.112633 27 C 8.377414 8.781075 8.950242 9.268076 9.160140 28 C 8.614334 8.901315 8.841629 9.081901 9.078224 29 C 7.718814 7.966675 7.758252 7.896336 7.921163 30 C 6.409104 6.761217 6.653690 6.767161 6.689018 31 C 9.972652 10.183960 10.038475 10.283436 10.352347 32 H 5.621812 6.317623 7.038484 6.644162 5.774761 33 H 5.519281 6.145061 6.051944 4.955737 3.927638 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375911 4.345908 3.672897 2.713331 37 H 5.576519 6.345861 7.138297 7.554680 7.138182 38 H 7.280718 7.886002 8.374938 8.740822 8.453104 39 H 9.261398 9.674587 9.915214 10.283345 10.167980 40 H 8.182075 8.328667 7.933785 7.997240 8.113883 41 H 5.817776 6.132893 5.871406 5.859810 5.799016 42 H 4.297553 5.239019 5.254833 4.244340 2.943748 43 H 4.685357 5.886938 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032784 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780142 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825625 7.727407 6.625282 5.707724 4.232133 32 H 6.319303 7.334493 9.050984 9.470192 10.900888 33 H 5.016714 6.466787 8.799941 8.614399 9.790472 34 H 2.972924 3.099946 4.335917 4.720488 6.054409 35 H 4.843414 5.226943 6.636063 6.188718 6.854135 36 H 1.085254 2.125794 4.475723 3.903571 4.936992 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288753 4.841715 2.741830 2.737993 2.161346 39 H 8.219621 6.866912 5.077293 4.655015 3.405061 40 H 6.945136 6.153848 5.890041 4.632145 3.404443 41 H 4.471627 3.735340 4.030220 2.674308 2.145395 42 H 2.759440 4.155590 6.491566 6.216413 7.363207 43 H 3.069492 4.100685 6.082481 6.126089 7.404675 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926455 13.246260 13.629281 12.750278 11.375240 33 H 11.061258 12.185201 12.180832 11.044576 9.796897 34 H 7.024009 8.288334 8.698382 7.945603 6.617042 35 H 8.030881 8.852084 8.650852 7.577703 6.605769 36 H 6.242922 7.309310 7.307122 6.232006 4.945361 37 H 2.926792 4.257245 5.286562 5.303294 4.303139 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608539 9.725854 9.766368 8.692742 7.427741 43 H 8.476790 9.696854 9.971534 9.082830 7.770736 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469700 4.162744 0.000000 34 H 10.088050 5.528105 6.065077 0.000000 35 H 9.758428 8.079761 7.050421 4.189702 0.000000 36 H 8.624433 6.893192 4.890308 3.982099 5.084000 37 H 6.627243 9.743404 9.777975 5.035218 7.434779 38 H 4.584661 11.783578 11.266691 6.958276 8.471189 39 H 2.673483 14.059865 13.158214 9.092099 9.804680 40 H 2.675253 13.221520 11.231829 8.530844 7.677515 41 H 4.599849 10.745049 8.923162 6.177839 5.855976 42 H 11.072853 5.192954 2.573867 4.775423 6.225501 43 H 11.332207 4.806728 3.537313 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584379 2.284666 0.000000 39 H 8.301324 4.713445 2.456810 0.000000 40 H 6.560943 6.321011 4.954261 4.298536 0.000000 41 H 4.160470 4.771165 4.292826 4.954337 2.479760 42 H 2.499287 7.500282 8.826185 10.684069 8.967524 43 H 3.207752 6.965528 8.488039 10.552066 9.535267 41 42 43 41 H 0.000000 42 H 6.627410 0.000000 43 H 7.165608 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237885 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883404067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542569160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2152 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001251 -0.000000252 0.000000165 2 9 -0.000000199 -0.000001877 0.000000036 3 9 -0.000001033 0.000000752 -0.000000177 4 8 0.000001015 0.000000372 0.000000117 5 1 0.000001046 0.000000424 0.000000158 6 7 -0.000000080 0.000001276 -0.000000122 7 7 0.000000677 0.000000986 0.000000027 8 7 0.000000221 0.000001189 0.000000028 9 7 0.000000065 0.000000071 -0.000000097 10 7 -0.000000783 -0.000000809 -0.000000071 11 6 0.000000631 0.000000827 0.000000073 12 6 -0.000000193 0.000001306 -0.000000040 13 6 0.000000199 0.000001308 -0.000000064 14 6 0.000000233 0.000000341 0.000000077 15 6 -0.000000020 0.000000150 0.000000021 16 6 -0.000000086 -0.000000770 0.000000089 17 6 -0.000000659 -0.000001163 -0.000000067 18 6 -0.000001057 -0.000001000 -0.000000144 19 6 -0.000001462 -0.000000610 -0.000000156 20 6 -0.000001281 0.000000226 -0.000000125 21 6 0.000000015 0.000000422 -0.000000096 22 6 0.000000307 0.000000138 0.000000117 23 6 0.000001128 -0.000000512 0.000000101 24 6 0.000000500 -0.000000285 0.000000042 25 6 0.000000214 -0.000000384 0.000000053 26 6 0.000000644 -0.000000640 0.000000187 27 6 0.000000435 -0.000000610 0.000000098 28 6 -0.000000312 -0.000000610 0.000000015 29 6 -0.000000809 -0.000000436 0.000000001 30 6 -0.000000488 -0.000000196 -0.000000027 31 6 -0.000000540 -0.000000767 -0.000000164 32 1 0.000000879 0.000000692 0.000000078 33 1 -0.000000687 0.000001677 -0.000000131 34 1 0.000000515 -0.000000889 0.000000099 35 1 -0.000001543 -0.000001525 -0.000000183 36 1 -0.000000392 0.000000792 -0.000000076 37 1 0.000001543 -0.000000738 0.000000228 38 1 0.000001225 -0.000000690 0.000000176 39 1 0.000000769 -0.000000882 0.000000100 40 1 -0.000001298 -0.000000326 -0.000000180 41 1 -0.000000825 -0.000000118 -0.000000124 42 1 -0.000000323 0.000001498 -0.000000071 43 1 0.000000559 0.000001642 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000058 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= -7.73D-12 DEPred=-2.83D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.55006700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47405 0.52595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 0.00000 -0.00000 0.00000 0.00000 3.13501 D97 -0.00476 0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 0.00000 0.00000 3.12383 D100 -0.01138 -0.00000 -0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 -0.00000 -0.00000 0.00000 0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 -0.00000 -0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 0.00000 -0.00184 D109 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000017 0.000004 NO Predicted change in Energy=-1.071289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669546 5.269929 7.278491 2 9 0 -1.115077 8.032205 3.889934 3 9 0 3.891429 9.710674 3.949344 4 8 0 3.114479 5.648249 4.846611 5 1 0 3.310380 5.419890 3.916273 6 7 0 5.280769 7.424246 0.936320 7 7 0 4.419037 6.009506 2.463433 8 7 0 4.982846 7.078435 3.075653 9 7 0 2.048238 7.513493 8.466230 10 7 0 -0.476357 9.384209 15.405901 11 6 0 4.621251 6.267875 1.183423 12 6 0 5.485259 7.908084 2.148365 13 6 0 4.947655 7.189117 4.523471 14 6 0 3.542154 6.942823 5.040575 15 6 0 2.431921 8.037999 4.930420 16 6 0 1.069218 7.566264 4.581807 17 6 0 0.118722 8.445180 4.213960 18 6 0 0.358918 9.865681 4.401111 19 6 0 1.646239 10.254510 4.347257 20 6 0 2.669020 9.406420 4.438407 21 6 0 3.080882 7.565697 6.292470 22 6 0 2.302064 6.892508 7.351523 23 6 0 1.021366 5.485237 8.851888 24 6 0 1.322212 6.728950 9.333540 25 6 0 0.937311 7.281651 10.646638 26 6 0 0.399023 6.469714 11.652114 27 6 0 0.031746 7.005738 12.875794 28 6 0 0.204927 8.373570 13.114547 29 6 0 0.748767 9.193466 12.120328 30 6 0 1.110754 8.647286 10.898929 31 6 0 -0.171906 8.933109 14.382046 32 1 0 4.280347 5.596830 0.408733 33 1 0 5.976177 8.836684 2.397690 34 1 0 0.844810 6.509522 4.642399 35 1 0 -0.460531 10.489157 4.752827 36 1 0 3.714608 8.343863 6.705539 37 1 0 0.453294 4.697137 9.323783 38 1 0 0.273949 5.404851 11.488653 39 1 0 -0.383025 6.370451 13.650114 40 1 0 0.883630 10.252696 12.308036 41 1 0 1.532988 9.275203 10.123534 42 1 0 5.318219 8.173753 4.796108 43 1 0 5.597737 6.424135 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183301 0.000000 3 F 5.978310 5.280709 0.000000 4 O 2.853943 4.948497 4.232262 0.000000 5 H 3.744239 5.139023 4.330074 0.977780 0.000000 6 N 7.609543 7.071089 4.029433 4.810131 4.096340 7 N 5.593876 6.062396 4.023052 2.740788 1.920290 8 N 5.649114 6.225544 2.980472 2.944915 2.500911 9 N 2.566653 5.587316 5.350441 4.209233 5.165102 10 N 9.358793 11.612639 12.265270 11.762232 12.730544 11 C 6.845313 6.583580 4.476139 4.009146 3.147370 12 C 6.916481 6.827365 3.005520 4.243582 3.747894 13 C 4.692484 6.153771 2.793473 2.416450 2.485865 14 C 3.363554 4.919403 2.995627 1.377117 1.907118 15 C 3.709025 3.696463 2.427038 2.486729 2.941884 16 C 3.592443 2.338147 3.600469 2.816380 3.173747 17 C 4.677459 1.340821 3.988084 4.147003 4.407685 18 C 5.578350 2.407404 3.564653 5.057501 5.358288 19 C 5.782622 3.573884 2.344135 4.860322 5.131146 20 C 5.116208 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857560 3.278438 2.401717 3.209902 22 C 1.743036 4.995834 4.694993 2.912522 3.871208 23 C 1.715247 5.972639 7.080008 4.522160 5.440969 24 C 2.544132 6.105055 6.669417 4.951027 5.917198 25 C 3.990941 7.101315 7.712374 6.406901 7.375325 26 C 4.709809 8.061347 9.057229 7.373153 8.331949 27 C 6.084836 9.116716 10.094323 8.707112 9.671472 28 C 6.770321 9.324828 9.968906 9.178869 10.147724 29 C 6.299631 8.518322 8.769766 8.430427 9.386599 30 C 4.982606 7.379611 7.560403 7.045544 8.000745 31 C 8.201849 10.572871 11.223037 10.607316 11.575898 32 H 7.356407 6.867344 5.441590 4.588753 3.643485 33 H 7.422333 7.291081 2.741836 4.934840 4.592064 34 H 3.027501 2.593439 4.473207 2.436163 2.791701 35 H 6.177098 2.685074 4.493459 6.018628 6.373151 36 H 3.736257 5.599162 3.081567 3.328980 4.061160 37 H 2.447566 6.565758 8.114242 5.294486 6.158447 38 H 4.437495 8.159223 9.405714 7.228040 8.158497 39 H 6.783936 9.927660 11.114539 9.500304 10.454304 40 H 7.123339 8.932516 8.899909 9.047126 9.983327 41 H 4.914788 6.885859 6.623632 6.595592 7.520150 42 H 5.282729 6.498345 2.261607 3.352193 3.519842 43 H 4.706721 6.984692 3.837676 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626932 6.153009 0.000000 10 N 15.695692 14.242927 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341865 7.203071 14.611026 13 C 3.610250 2.432010 1.452469 4.904813 12.355793 14 C 4.483242 2.877788 2.440267 3.780550 11.381950 15 C 4.944235 3.761574 3.296687 3.595034 10.954728 16 C 5.571976 4.258203 4.221726 4.006245 11.083985 17 C 6.199352 5.243049 5.179136 4.761604 11.247019 18 C 6.495382 5.925305 5.559342 4.991170 11.046942 19 C 5.731901 5.408998 4.778847 4.963942 11.294089 20 C 4.797380 4.301407 3.553928 4.493540 11.409638 21 C 5.792051 4.344412 3.768661 2.407137 9.950656 22 C 7.092973 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254749 7.183070 2.305866 7.771760 24 C 9.309507 7.570092 7.258342 1.376535 6.867228 25 C 10.638432 8.983630 8.586470 2.458066 5.391641 26 C 11.814010 10.040128 9.743596 3.736207 4.832338 27 C 13.049078 11.342754 10.980048 4.875276 3.509521 28 C 13.227796 11.695886 11.193091 5.073892 2.595351 29 C 12.196360 10.810369 10.208179 4.226507 3.511738 30 C 10.869151 9.437172 8.868937 2.842955 4.834746 31 C 14.587524 13.102577 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182878 33 H 2.148062 3.228303 2.130207 7.348926 14.530951 34 H 5.852305 4.215804 4.461132 4.132538 11.218836 35 H 7.544662 7.008479 6.638998 5.379392 10.710236 36 H 6.048343 4.892944 4.047939 2.562486 9.713022 37 H 10.054411 8.032050 8.076295 3.348298 7.734666 38 H 11.853182 9.949972 9.785354 4.090173 5.634100 39 H 13.958138 12.179159 11.879101 5.838685 3.489160 40 H 12.516025 11.288045 10.588504 4.859941 3.492936 41 H 10.093404 8.813127 8.148616 2.473007 5.652677 42 H 3.932064 3.306639 2.066921 4.959689 12.149487 43 H 4.155090 2.788910 2.084426 5.109002 12.443506 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061727 3.615559 1.517726 0.000000 15 C 4.686843 4.132745 2.686100 1.563382 0.000000 16 C 5.084464 5.053702 3.897169 2.591247 1.483585 17 C 5.847871 5.775368 4.999209 3.828871 2.455606 18 C 6.439348 5.931814 5.313706 4.368638 2.813881 19 C 5.895235 5.007885 4.508552 3.878460 2.422869 20 C 4.925098 3.926895 3.180542 2.682215 1.473387 21 C 5.491761 4.803318 2.599233 1.472408 1.580950 22 C 6.619234 6.183606 3.883942 2.623135 2.681558 23 C 8.507470 8.410335 6.087211 4.796356 4.887143 24 C 8.804582 8.387375 6.040890 4.837710 4.725731 25 C 10.205469 9.659032 7.320150 6.190957 5.956599 26 C 11.289883 10.874739 8.486763 7.335909 7.195371 27 C 12.582510 12.067840 9.693353 8.585894 8.363933 28 C 12.895332 12.180136 9.884482 8.852861 8.488347 29 C 11.965413 11.114252 8.908440 7.936706 7.474148 30 C 10.600767 9.810968 7.582515 6.567893 6.143274 31 C 14.292707 13.517290 11.244683 10.247856 9.844509 32 H 1.080122 3.133693 4.462259 4.879609 5.460919 33 H 3.147863 1.079564 2.879459 4.061529 4.428812 34 H 5.126833 5.450683 4.160448 2.760789 2.222187 35 H 7.508953 6.985526 6.339665 5.355442 3.795522 36 H 5.968710 4.908457 2.759577 2.182833 2.211309 37 H 9.279253 9.333674 7.032228 5.738469 5.863272 38 H 11.217915 10.984758 8.575598 7.390821 7.389231 39 H 13.433975 13.003511 10.601036 9.479388 9.313308 40 H 12.393774 11.396978 9.300606 8.416591 7.856928 41 H 9.925068 9.005153 6.882762 5.942493 5.413612 42 H 4.143625 2.666275 1.086811 2.174710 2.892609 43 H 3.900789 3.178355 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640675 3.723989 4.034384 3.615491 2.644890 22 C 3.105669 4.125781 4.617413 4.556180 3.865314 23 C 4.750426 5.575518 6.279852 6.590002 6.129376 24 C 4.831569 5.532082 5.924177 6.115357 5.739780 25 C 6.072938 6.588113 6.783684 7.001619 6.786428 26 C 7.186155 7.701115 8.006950 8.321128 8.112626 27 C 8.377396 8.781055 8.950228 9.268067 9.160131 28 C 8.614313 8.901292 8.841611 9.081888 9.078213 29 C 7.718793 7.966651 7.758232 7.896322 7.921151 30 C 6.409085 6.761197 6.653675 6.767151 6.689008 31 C 9.972629 10.183933 10.038453 10.283420 10.352335 32 H 5.621794 6.317593 7.038449 6.644131 5.774740 33 H 5.519292 6.145071 6.051952 4.955745 3.927647 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480372 4.375914 4.345914 3.672903 2.713332 37 H 5.576521 6.345869 7.138309 7.554689 7.138185 38 H 7.280706 7.885991 8.374932 8.740819 8.453100 39 H 9.261380 9.674567 9.915199 10.283335 10.167971 40 H 8.182052 8.328641 7.933762 7.997224 8.113869 41 H 5.817756 6.132874 5.871391 5.859799 5.799005 42 H 4.297555 5.239021 5.254836 4.244344 2.943751 43 H 4.685355 5.886936 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319297 7.334489 9.050982 9.470187 10.900881 33 H 5.016718 6.466791 8.799944 8.614404 9.790477 34 H 2.972921 3.099938 4.335911 4.720473 6.054389 35 H 4.843421 5.226952 6.636077 6.188720 6.854128 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288755 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471626 3.735339 4.030221 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216416 7.363213 43 H 3.069495 4.100688 6.082481 6.126098 7.404688 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246254 13.629271 12.750267 11.375229 33 H 11.061264 12.185208 12.180839 11.044582 9.796902 34 H 7.023989 8.288311 8.698357 7.945577 6.617018 35 H 8.030873 8.852070 8.650832 7.577683 6.605755 36 H 6.242927 7.309316 7.307128 6.232011 4.945366 37 H 2.926791 4.257244 5.286562 5.303295 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725862 9.766377 8.692750 7.427747 43 H 8.476806 9.696873 9.971554 9.082849 7.770752 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088023 5.528096 6.065091 0.000000 35 H 9.758403 8.079723 7.050429 4.189701 0.000000 36 H 8.624439 6.893187 4.890310 3.982096 5.084009 37 H 6.627244 9.743403 9.777978 5.035214 7.434797 38 H 4.584661 11.783578 11.266698 6.958259 8.471185 39 H 2.673483 14.059862 13.158222 9.092076 9.804665 40 H 2.675253 13.221505 11.231834 8.530818 7.677491 41 H 4.599849 10.745035 8.923166 6.177817 5.855962 42 H 11.072863 5.192954 2.573868 4.775424 6.225505 43 H 11.332228 4.806732 3.537307 4.764078 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284663 0.000000 39 H 8.301329 4.713444 2.456810 0.000000 40 H 6.560949 6.321012 4.954261 4.298536 0.000000 41 H 4.160474 4.771167 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826191 10.684077 8.967533 43 H 3.207756 6.965525 8.488053 10.552084 9.535286 41 42 43 41 H 0.000000 42 H 6.627416 0.000000 43 H 7.165622 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237894 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889823769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548988683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000027 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2632 646. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001116 -0.000000205 0.000000119 2 9 -0.000000360 -0.000001897 -0.000000002 3 9 -0.000001264 0.000000704 -0.000000148 4 8 0.000001032 0.000000354 0.000000146 5 1 0.000001062 0.000000399 0.000000115 6 7 -0.000000023 0.000001286 -0.000000013 7 7 0.000000822 0.000000808 0.000000016 8 7 0.000000173 0.000001306 -0.000000034 9 7 0.000000170 -0.000000065 0.000000087 10 7 -0.000000741 -0.000000849 -0.000000080 11 6 0.000000717 0.000000778 0.000000120 12 6 -0.000000386 0.000001420 -0.000000123 13 6 0.000000155 0.000001294 -0.000000039 14 6 0.000000199 0.000000554 0.000000056 15 6 -0.000000191 0.000000086 -0.000000087 16 6 -0.000000093 -0.000000640 0.000000015 17 6 -0.000000337 -0.000001413 0.000000044 18 6 -0.000001354 -0.000001042 -0.000000111 19 6 -0.000001288 -0.000000371 -0.000000163 20 6 -0.000000875 -0.000000005 -0.000000135 21 6 -0.000000014 0.000000442 -0.000000039 22 6 0.000000335 0.000000155 0.000000014 23 6 0.000001097 -0.000000361 0.000000117 24 6 0.000000470 -0.000000303 0.000000137 25 6 0.000000217 -0.000000384 0.000000020 26 6 0.000000684 -0.000000572 -0.000000008 27 6 0.000000410 -0.000000862 0.000000054 28 6 -0.000000253 -0.000000671 -0.000000100 29 6 -0.000000658 -0.000000302 -0.000000210 30 6 -0.000000489 -0.000000382 -0.000000087 31 6 -0.000000670 -0.000000574 0.000000204 32 1 0.000000969 0.000000646 0.000000090 33 1 -0.000000769 0.000001674 -0.000000136 34 1 0.000000541 -0.000000800 0.000000052 35 1 -0.000001562 -0.000001480 -0.000000107 36 1 -0.000000404 0.000000786 -0.000000084 37 1 0.000001530 -0.000000719 0.000000206 38 1 0.000001191 -0.000000666 0.000000197 39 1 0.000000739 -0.000000895 0.000000163 40 1 -0.000001278 -0.000000271 -0.000000128 41 1 -0.000000842 -0.000000109 -0.000000089 42 1 -0.000000346 0.000001500 -0.000000078 43 1 0.000000569 0.000001647 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000685 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 0.000000087 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 120 DE= -1.55D-11 DEPred=-1.07D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.68166097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43538 0.56462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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-0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.626333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669485 5.269952 7.278471 2 9 0 -1.115074 8.032214 3.889874 3 9 0 3.891432 9.710678 3.949351 4 8 0 3.114466 5.648254 4.846612 5 1 0 3.310381 5.419889 3.916279 6 7 0 5.280796 7.424231 0.936338 7 7 0 4.419065 6.009490 2.463452 8 7 0 4.982855 7.078429 3.075670 9 7 0 2.048221 7.513498 8.466228 10 7 0 -0.476292 9.384182 15.405939 11 6 0 4.621289 6.267854 1.183442 12 6 0 5.485267 7.908079 2.148382 13 6 0 4.947649 7.189119 4.523487 14 6 0 3.542141 6.942828 5.040577 15 6 0 2.431910 8.038004 4.930405 16 6 0 1.069211 7.566270 4.581774 17 6 0 0.118721 8.445187 4.213916 18 6 0 0.358916 9.865687 4.401072 19 6 0 1.646238 10.254516 4.347235 20 6 0 2.669017 9.406424 4.438396 21 6 0 3.080856 7.565705 6.292466 22 6 0 2.302031 6.892520 7.351515 23 6 0 1.021315 5.485257 8.851873 24 6 0 1.322186 6.728960 9.333535 25 6 0 0.937305 7.281653 10.646642 26 6 0 0.399057 6.469705 11.652130 27 6 0 0.031797 7.005721 12.875819 28 6 0 0.204956 8.373557 13.114567 29 6 0 0.748756 9.193464 12.120335 30 6 0 1.110725 8.647292 10.898929 31 6 0 -0.171857 8.933088 14.382076 32 1 0 4.280401 5.596799 0.408752 33 1 0 5.976172 8.836686 2.397706 34 1 0 0.844803 6.509528 4.642360 35 1 0 -0.460537 10.489163 4.752779 36 1 0 3.714577 8.343874 6.705538 37 1 0 0.453230 4.697163 9.323764 38 1 0 0.274005 5.404838 11.488672 39 1 0 -0.382940 6.370426 13.650149 40 1 0 0.883602 10.252697 12.308041 41 1 0 1.532930 9.275217 10.123524 42 1 0 5.318209 8.173757 4.796122 43 1 0 5.597726 6.424140 4.956805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183286 0.000000 3 F 5.978306 5.280709 0.000000 4 O 2.853948 4.948497 4.232262 0.000000 5 H 3.744243 5.139026 4.330079 0.977780 0.000000 6 N 7.609542 7.071080 4.029444 4.810127 4.096336 7 N 5.593882 6.062408 4.023069 2.740789 1.920291 8 N 5.649119 6.225542 2.980480 2.944913 2.500909 9 N 2.566653 5.587354 5.350440 4.209232 5.165103 10 N 9.358792 11.612735 12.265277 11.762231 12.730546 11 C 6.845315 6.583586 4.476158 4.009144 3.147368 12 C 6.916482 6.827350 3.005522 4.243578 3.747890 13 C 4.692493 6.153770 2.793472 2.416450 2.485864 14 C 3.363559 4.919404 2.995625 1.377117 1.907119 15 C 3.709018 3.696462 2.427038 2.486727 2.941885 16 C 3.592433 2.338147 3.600469 2.816379 3.173748 17 C 4.677444 1.340821 3.988084 4.147003 4.407688 18 C 5.578333 2.407404 3.564652 5.057500 5.358291 19 C 5.782609 3.573885 2.344135 4.860322 5.131152 20 C 5.116199 4.063087 1.351309 3.806430 4.071415 21 C 2.869609 4.857562 3.278434 2.401716 3.209902 22 C 1.743036 4.995845 4.694990 2.912522 3.871209 23 C 1.715247 5.972653 7.080005 4.522163 5.440972 24 C 2.544132 6.105093 6.669416 4.951027 5.917199 25 C 3.990940 7.101374 7.712375 6.406900 7.375326 26 C 4.709808 8.061430 9.057229 7.373147 8.331946 27 C 6.084835 9.116809 10.094325 8.707108 9.671470 28 C 6.770319 9.324911 9.968911 9.178867 10.147725 29 C 6.299630 8.518384 8.769772 8.430430 9.386604 30 C 4.982605 7.379658 7.560407 7.045548 8.000751 31 C 8.201848 10.572963 11.223044 10.607315 11.575900 32 H 7.356409 6.867358 5.441612 4.588753 3.643485 33 H 7.422332 7.291057 2.741825 4.934835 4.592059 34 H 3.027496 2.593439 4.473206 2.436162 2.791699 35 H 6.177077 2.685075 4.493458 6.018626 6.373154 36 H 3.736261 5.599163 3.081558 3.328979 4.061161 37 H 2.447567 6.565767 8.114239 5.294491 6.158452 38 H 4.437493 8.159312 9.405711 7.228030 8.158489 39 H 6.783935 9.927766 11.114541 9.500297 10.454299 40 H 7.123337 8.932570 8.899917 9.047131 9.983334 41 H 4.914786 6.885882 6.623637 6.595598 7.520158 42 H 5.282738 6.498342 2.261601 3.352193 3.519842 43 H 4.706736 6.984693 3.837674 2.603982 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626936 6.153006 0.000000 10 N 15.695694 14.242930 13.680436 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426479 12 C 1.320973 2.200158 1.341864 7.203066 14.611019 13 C 3.610250 2.432010 1.452469 4.904805 12.355775 14 C 4.483240 2.877793 2.440267 3.780549 11.381948 15 C 4.944233 3.761584 3.296688 3.595048 10.954754 16 C 5.571968 4.258213 4.221723 4.006273 11.084039 17 C 6.199346 5.243063 5.179135 4.761635 11.247094 18 C 6.495382 5.925322 5.559344 4.991196 11.047014 19 C 5.731906 5.409017 4.778852 4.963958 11.294138 20 C 4.797384 4.301423 3.553932 4.493550 11.409665 21 C 5.792051 4.344417 3.768662 2.407136 9.950656 22 C 7.092972 5.399513 5.050171 1.301008 8.877004 23 C 9.195569 7.254754 7.183071 2.305866 7.771758 24 C 9.309507 7.570095 7.258340 1.376535 6.867228 25 C 10.638432 8.983633 8.586466 2.458066 5.391641 26 C 11.814004 10.040123 9.743583 3.736203 4.832338 27 C 13.049074 11.342751 10.980035 4.875273 3.509521 28 C 13.227798 11.695888 11.193084 5.073892 2.595351 29 C 12.196367 10.810378 10.208180 4.226511 3.511738 30 C 10.869157 9.437181 8.868940 2.842959 4.834746 31 C 14.587527 13.102580 12.563663 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182893 33 H 2.148062 3.228303 2.130207 7.348917 14.530938 34 H 5.852292 4.215808 4.461126 4.132570 11.218893 35 H 7.544663 7.008495 6.639000 5.379419 10.710325 36 H 6.048343 4.892949 4.047941 2.562478 9.713012 37 H 10.054412 8.032056 8.076298 3.348298 7.734663 38 H 11.853170 9.949961 9.785334 4.090165 5.634102 39 H 13.958131 12.179152 11.879084 5.838681 3.489160 40 H 12.516037 11.288058 10.588510 4.859946 3.492936 41 H 10.093416 8.813141 8.148626 2.473016 5.652677 42 H 3.932064 3.306639 2.066921 4.959682 12.149468 43 H 4.155091 2.788904 2.084425 5.108987 12.443470 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615555 1.517726 0.000000 15 C 4.686849 4.132738 2.686099 1.563381 0.000000 16 C 5.084467 5.053690 3.897168 2.591247 1.483584 17 C 5.847878 5.775356 4.999208 3.828871 2.455605 18 C 6.439361 5.931805 5.313705 4.368637 2.813880 19 C 5.895252 5.007880 4.508552 3.878460 2.422869 20 C 4.925112 3.926891 3.180542 2.682214 1.473386 21 C 5.491765 4.803316 2.599234 1.472408 1.580952 22 C 6.619237 6.183603 3.883942 2.623135 2.681562 23 C 8.507473 8.410334 6.087212 4.796358 4.887146 24 C 8.804585 8.387371 6.040884 4.837709 4.725742 25 C 10.205473 9.659026 7.320139 6.190956 5.956616 26 C 11.289882 10.874727 8.486742 7.335902 7.195390 27 C 12.582510 12.067828 9.693331 8.585889 8.363955 28 C 12.895338 12.180130 9.884467 8.852859 8.488370 29 C 11.965423 11.114252 8.908434 7.936709 7.474168 30 C 10.600777 9.810969 7.582513 6.567897 6.143292 31 C 14.292714 13.517283 11.244667 10.247854 9.844534 32 H 1.080122 3.133693 4.462258 4.879613 5.460929 33 H 3.147863 1.079564 2.879459 4.061523 4.428798 34 H 5.126829 5.450668 4.160447 2.760790 2.222187 35 H 7.508966 6.985518 6.339664 5.355441 3.795521 36 H 5.968713 4.908455 2.759578 2.182833 2.211309 37 H 9.279258 9.333674 7.032232 5.738473 5.863274 38 H 11.217907 10.984738 8.575569 7.390809 7.389247 39 H 13.433973 13.003495 10.601009 9.479380 9.313331 40 H 12.393789 11.396983 9.300606 8.416597 7.856949 41 H 9.925083 9.005161 6.882770 5.942501 5.413626 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900785 3.178358 1.093416 2.121671 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640678 3.723990 4.034383 3.615489 2.644888 22 C 3.105680 4.125790 4.617416 4.556181 3.865314 23 C 4.750437 5.575527 6.279854 6.590002 6.129375 24 C 4.831596 5.532112 5.924200 6.115370 5.739787 25 C 6.072975 6.588159 6.783724 7.001645 6.786442 26 C 7.186202 7.701178 8.007006 8.321163 8.112644 27 C 8.377447 8.781126 8.950293 9.268108 9.160153 28 C 8.614360 8.901357 8.841671 9.081928 9.078235 29 C 7.718831 7.966701 7.758279 7.896354 7.921170 30 C 6.409116 6.761236 6.653709 6.767174 6.689023 31 C 9.972680 10.184004 10.038521 10.283466 10.352361 32 H 5.621803 6.317608 7.038470 6.644155 5.774759 33 H 5.519273 6.145048 6.051931 4.955727 3.927632 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480373 4.375914 4.345910 3.672897 2.713327 37 H 5.576528 6.345874 7.138307 7.554686 7.138183 38 H 7.280754 7.886057 8.374990 8.740854 8.453115 39 H 9.261437 9.674647 9.915273 10.283382 10.167995 40 H 8.182087 8.328685 7.933803 7.997253 8.113889 41 H 5.817777 6.132895 5.871407 5.859811 5.799016 42 H 4.297553 5.239018 5.254833 4.244341 2.943748 43 H 4.685356 5.886936 6.292711 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092558 4.721798 3.032785 2.509036 1.399992 27 C 7.276735 5.973668 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213375 4.271897 2.796291 29 C 6.484779 5.518030 4.950549 3.764155 2.421228 30 C 5.125500 4.133108 3.767877 2.484989 1.399533 31 C 8.825626 7.727408 6.625280 5.707724 4.232132 32 H 6.319303 7.334494 9.050987 9.470194 10.900891 33 H 5.016712 6.466785 8.799940 8.614396 9.790467 34 H 2.972927 3.099954 4.335929 4.720505 6.054430 35 H 4.843419 5.226954 6.636078 6.188745 6.854174 36 H 1.085254 2.125794 4.475723 3.903568 4.936988 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288745 4.841710 2.741833 2.737991 2.161345 39 H 8.219616 6.866910 5.077294 4.655015 3.405061 40 H 6.945142 6.153852 5.890038 4.632145 3.404443 41 H 4.471634 3.735345 4.030216 2.674308 2.145395 42 H 2.759441 4.155590 6.491566 6.216410 7.363202 43 H 3.069494 4.100686 6.082482 6.126086 7.404668 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926456 13.246262 13.629284 12.750283 11.375243 33 H 11.061246 12.185190 12.180826 11.044577 9.796899 34 H 7.024041 8.288367 8.698408 7.945618 6.617054 35 H 8.030940 8.852149 8.650906 7.577738 6.605794 36 H 6.242912 7.309301 7.307118 6.232008 4.945364 37 H 2.926795 4.257246 5.286558 5.303289 4.303134 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608524 9.725839 9.766360 8.692744 7.427745 43 H 8.476769 9.696834 9.971524 9.082832 7.770741 31 32 33 34 35 31 C 0.000000 32 H 15.040186 0.000000 33 H 13.469694 4.162744 0.000000 34 H 10.088077 5.528096 6.065071 0.000000 35 H 9.758487 8.079745 7.050409 4.189702 0.000000 36 H 8.624429 6.893192 4.890306 3.982101 5.084005 37 H 6.627240 9.743409 9.777975 5.035229 7.434792 38 H 4.584662 11.783577 11.266674 6.958314 8.471255 39 H 2.673483 14.059867 13.158200 9.092138 9.804755 40 H 2.675253 13.221525 11.231834 8.530855 7.677540 41 H 4.599849 10.745053 8.923170 6.177840 5.855978 42 H 11.072845 5.192954 2.573867 4.775423 6.225502 43 H 11.332195 4.806727 3.537314 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584362 2.284678 0.000000 39 H 8.301311 4.713449 2.456811 0.000000 40 H 6.560950 6.321004 4.954261 4.298536 0.000000 41 H 4.160482 4.771158 4.292826 4.954337 2.479760 42 H 2.499289 7.500283 8.826161 10.684049 8.967533 43 H 3.207756 6.965530 8.488007 10.552037 9.535276 41 42 43 41 H 0.000000 42 H 6.627425 0.000000 43 H 7.165626 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237878 0.0641715 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9877477097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9536642250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000065 0.000041 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2489 2407. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2650 2490. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001294 -0.000000211 0.000000096 2 9 -0.000000211 -0.000001809 0.000000037 3 9 -0.000001169 0.000000787 -0.000000208 4 8 0.000001058 0.000000426 0.000000352 5 1 0.000001146 0.000000436 0.000000068 6 7 -0.000000224 0.000001315 0.000000126 7 7 0.000000642 0.000000945 -0.000000020 8 7 0.000000189 0.000001286 0.000000143 9 7 0.000000093 0.000000029 -0.000000085 10 7 -0.000000827 -0.000000815 -0.000000079 11 6 0.000000810 0.000000812 -0.000000065 12 6 -0.000000122 0.000001292 -0.000000288 13 6 0.000000252 0.000001342 -0.000000026 14 6 0.000000037 -0.000000010 -0.000000028 15 6 0.000000102 0.000000468 0.000000144 16 6 -0.000000071 -0.000000785 0.000000124 17 6 -0.000000564 -0.000001468 0.000000032 18 6 -0.000001160 -0.000000744 -0.000000111 19 6 -0.000001407 -0.000000784 -0.000000107 20 6 -0.000001204 0.000000200 -0.000000243 21 6 -0.000000041 0.000000524 -0.000000405 22 6 0.000000232 0.000000142 0.000000178 23 6 0.000001180 -0.000000530 0.000000168 24 6 0.000000416 -0.000000296 0.000000097 25 6 0.000000253 -0.000000426 -0.000000022 26 6 0.000000630 -0.000000602 0.000000180 27 6 0.000000401 -0.000000889 -0.000000038 28 6 -0.000000339 -0.000000538 0.000000072 29 6 -0.000000677 -0.000000392 -0.000000187 30 6 -0.000000432 -0.000000194 0.000000009 31 6 -0.000000532 -0.000000694 -0.000000063 32 1 0.000000864 0.000000688 0.000000119 33 1 -0.000000699 0.000001622 -0.000000128 34 1 0.000000518 -0.000000803 0.000000101 35 1 -0.000001586 -0.000001527 -0.000000161 36 1 -0.000000417 0.000000736 -0.000000057 37 1 0.000001565 -0.000000697 0.000000190 38 1 0.000001154 -0.000000631 0.000000200 39 1 0.000000702 -0.000000870 0.000000100 40 1 -0.000001274 -0.000000302 -0.000000144 41 1 -0.000000817 -0.000000132 -0.000000056 42 1 -0.000000288 0.000001448 -0.000000066 43 1 0.000000521 0.000001650 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000096 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 121 DE= 2.00D-11 DEPred=-3.63D-11 R=-5.52D-01 Trust test=-5.52D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.18378461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32374 0.67626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56008 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54326 R30 2.05618 0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.528155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669490 5.269965 7.278458 2 9 0 -1.115106 8.032191 3.889926 3 9 0 3.891380 9.710692 3.949287 4 8 0 3.114483 5.648264 4.846615 5 1 0 3.310421 5.419886 3.916289 6 7 0 5.280810 7.424203 0.936333 7 7 0 4.419122 6.009462 2.463470 8 7 0 4.982869 7.078435 3.075670 9 7 0 2.048221 7.513508 8.466222 10 7 0 -0.476280 9.384171 15.405942 11 6 0 4.621346 6.267805 1.183456 12 6 0 5.485257 7.908083 2.148368 13 6 0 4.947647 7.189152 4.523485 14 6 0 3.542140 6.942845 5.040569 15 6 0 2.431899 8.038009 4.930393 16 6 0 1.069198 7.566263 4.581781 17 6 0 0.118691 8.445173 4.213950 18 6 0 0.358877 9.865675 4.401110 19 6 0 1.646194 10.254510 4.347245 20 6 0 2.668984 9.406431 4.438376 21 6 0 3.080849 7.565725 6.292455 22 6 0 2.302030 6.892535 7.351506 23 6 0 1.021322 5.485263 8.851860 24 6 0 1.322189 6.728965 9.333527 25 6 0 0.937308 7.281654 10.646636 26 6 0 0.398980 6.469721 11.652093 27 6 0 0.031725 7.005734 12.875784 28 6 0 0.204966 8.373553 13.114567 29 6 0 0.748845 9.193446 12.120366 30 6 0 1.110809 8.647277 10.898957 31 6 0 -0.171845 8.933082 14.382077 32 1 0 4.280487 5.596722 0.408779 33 1 0 5.976128 8.836712 2.397676 34 1 0 0.844804 6.509517 4.642359 35 1 0 -0.460574 10.489141 4.752842 36 1 0 3.714564 8.343899 6.705527 37 1 0 0.453245 4.697163 9.323750 38 1 0 0.273856 5.404866 11.488609 39 1 0 -0.383077 6.370449 13.650088 40 1 0 0.883754 10.252666 12.308098 41 1 0 1.533072 9.275192 10.123576 42 1 0 5.318187 8.173802 4.796105 43 1 0 5.597734 6.424192 4.956823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183244 0.000000 3 F 5.978313 5.280700 0.000000 4 O 2.853940 4.948513 4.232268 0.000000 5 H 3.744236 5.139078 4.330083 0.977780 0.000000 6 N 7.609528 7.071145 4.029447 4.810118 4.096323 7 N 5.593875 6.062498 4.023092 2.740790 1.920287 8 N 5.649112 6.225589 2.980492 2.944911 2.500901 9 N 2.566653 5.587321 5.350473 4.209229 5.165103 10 N 9.358794 11.612690 12.265317 11.762226 12.730545 11 C 6.845304 6.583685 4.476175 4.009140 3.147359 12 C 6.916471 6.827387 3.005520 4.243571 3.747878 13 C 4.692490 6.153786 2.793487 2.416452 2.485859 14 C 3.363553 4.919409 2.995638 1.377116 1.907119 15 C 3.709008 3.696464 2.427040 2.486730 2.941901 16 C 3.592409 2.338148 3.600463 2.816389 3.173782 17 C 4.677407 1.340821 3.988078 4.147015 4.407732 18 C 5.578297 2.407405 3.564652 5.057510 5.358331 19 C 5.782581 3.573880 2.344136 4.860324 5.131176 20 C 5.116190 4.063086 1.351309 3.806435 4.071432 21 C 2.869608 4.857548 3.278457 2.401717 3.209905 22 C 1.743036 4.995815 4.695012 2.912519 3.871209 23 C 1.715247 5.972601 7.080022 4.522155 5.440966 24 C 2.544132 6.105047 6.669444 4.951022 5.917197 25 C 3.990941 7.101326 7.712409 6.406895 7.375324 26 C 4.709809 8.061328 9.057261 7.373146 8.331944 27 C 6.084836 9.116714 10.094359 8.707105 9.671468 28 C 6.770322 9.324865 9.968949 9.178863 10.147724 29 C 6.299633 8.518390 8.769812 8.430422 9.386602 30 C 4.982607 7.379671 7.560446 7.045540 8.000749 31 C 8.201850 10.572917 11.223082 10.607309 11.575898 32 H 7.356396 6.867482 5.441631 4.588748 3.643478 33 H 7.422321 7.291067 2.741809 4.934827 4.592046 34 H 3.027477 2.593441 4.473197 2.436169 2.791727 35 H 6.177031 2.685078 4.493460 6.018631 6.373192 36 H 3.736261 5.599150 3.081598 3.328979 4.061161 37 H 2.447565 6.565712 8.114253 5.294480 6.158442 38 H 4.437495 8.159169 9.405742 7.228035 8.158491 39 H 6.783935 9.927640 11.114574 9.500296 10.454298 40 H 7.123340 8.932613 8.899959 9.047121 9.983332 41 H 4.914790 6.885949 6.623679 6.595589 7.520157 42 H 5.282739 6.498344 2.261617 3.352194 3.519837 43 H 4.706733 6.984708 3.837688 2.603987 2.706131 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626942 6.153007 0.000000 10 N 15.695705 14.242935 13.680436 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823773 15.426491 12 C 1.320972 2.200158 1.341865 7.203068 14.611024 13 C 3.610250 2.432009 1.452469 4.904799 12.355766 14 C 4.483239 2.877802 2.440269 3.780549 11.381947 15 C 4.944246 3.761618 3.296700 3.595051 10.954760 16 C 5.571997 4.258270 4.221749 4.006264 11.084032 17 C 6.199405 5.243146 5.179178 4.761607 11.247062 18 C 6.495452 5.925405 5.559389 4.991163 11.046975 19 C 5.731963 5.409083 4.778887 4.963939 11.294120 20 C 4.797413 4.301469 3.553955 4.493556 11.409675 21 C 5.792055 4.344428 3.768665 2.407138 9.950656 22 C 7.092971 5.399518 5.050171 1.301007 8.877004 23 C 9.195559 7.254748 7.183065 2.305865 7.771762 24 C 9.309507 7.570097 7.258339 1.376535 6.867229 25 C 10.638436 8.983636 8.586465 2.458066 5.391642 26 C 11.814009 10.040128 9.743593 3.736209 4.832337 27 C 13.049081 11.342755 10.980043 4.875277 3.509520 28 C 13.227806 11.695893 11.193084 5.073891 2.595351 29 C 12.196374 10.810381 10.208171 4.226505 3.511739 30 C 10.869163 9.437184 8.868930 2.842951 4.834747 31 C 14.587536 13.102585 12.563663 6.476204 1.159509 32 H 2.149103 2.100317 3.130675 8.577848 16.182908 33 H 2.148062 3.228303 2.130206 7.348917 14.530942 34 H 5.852301 4.215847 4.461139 4.132570 11.218896 35 H 7.544738 7.008579 6.639043 5.379371 10.710264 36 H 6.048352 4.892959 4.047944 2.562478 9.713010 37 H 10.054397 8.032046 8.076289 3.348298 7.734670 38 H 11.853178 9.949970 9.785354 4.090178 5.634099 39 H 13.958137 12.179157 11.879097 5.838687 3.489159 40 H 12.516044 11.288060 10.588494 4.859936 3.492938 41 H 10.093421 8.813144 8.148608 2.473001 5.652677 42 H 3.932066 3.306641 2.066921 4.959680 12.149464 43 H 4.155093 2.788895 2.084425 5.108967 12.443441 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539108 0.000000 14 C 4.061734 3.615552 1.517726 0.000000 15 C 4.686880 4.132740 2.686097 1.563380 0.000000 16 C 5.084521 5.053703 3.897175 2.591250 1.483587 17 C 5.847968 5.775389 4.999221 3.828876 2.455607 18 C 6.439458 5.931845 5.313715 4.368639 2.813881 19 C 5.895330 5.007912 4.508556 3.878458 2.422864 20 C 4.925159 3.926904 3.180546 2.682218 1.473386 21 C 5.491775 4.803316 2.599229 1.472408 1.580949 22 C 6.619241 6.183601 3.883937 2.623134 2.681560 23 C 8.507466 8.410326 6.087208 4.796354 4.887141 24 C 8.804588 8.387370 6.040879 4.837708 4.725742 25 C 10.205479 9.659028 7.320133 6.190955 5.956618 26 C 11.289885 10.874736 8.486754 7.335908 7.195383 27 C 12.582515 12.067838 9.693339 8.585893 8.363950 28 C 12.895348 12.180134 9.884458 8.852858 8.488375 29 C 11.965435 11.114248 8.908408 7.936701 7.474183 30 C 10.600788 9.810964 7.582486 6.567889 6.143308 31 C 14.292724 13.517287 11.244657 10.247853 9.844539 32 H 1.080121 3.133693 4.462258 4.879619 5.460967 33 H 3.147863 1.079564 2.879461 4.061517 4.428786 34 H 5.126861 5.450668 4.160451 2.760791 2.222189 35 H 7.509068 6.985560 6.339667 5.355438 3.795520 36 H 5.968725 4.908461 2.759572 2.182834 2.211311 37 H 9.279244 9.333663 7.032226 5.738466 5.863268 38 H 11.217910 10.984757 8.575601 7.390823 7.389234 39 H 13.433976 13.003509 10.601027 9.479387 9.313320 40 H 12.393804 11.396974 9.300567 8.416585 7.856970 41 H 9.925098 9.005148 6.882725 5.942488 5.413655 42 H 4.143627 2.666277 1.086811 2.174710 2.892599 43 H 3.900780 3.178365 1.093416 2.121670 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413400 1.452772 0.000000 19 C 2.759458 2.371652 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640672 3.723976 4.034364 3.615473 2.644889 22 C 3.105666 4.125762 4.617385 4.556159 3.865314 23 C 4.750414 5.575484 6.279811 6.589973 6.129371 24 C 4.831580 5.532074 5.924159 6.115346 5.739790 25 C 6.072962 6.588122 6.783682 7.001622 6.786447 26 C 7.186161 7.701101 8.006927 8.321116 8.112638 27 C 8.377412 8.781054 8.950217 9.268065 9.160149 28 C 8.614351 8.901323 8.841631 9.081908 9.078243 29 C 7.718849 7.966707 7.758278 7.896360 7.921191 30 C 6.409137 6.761247 6.653714 6.767183 6.689045 31 C 9.972672 10.183971 10.038481 10.283447 10.352369 32 H 5.621869 6.317716 7.038586 6.644246 5.774814 33 H 5.519268 6.145057 6.051944 4.955735 3.927626 34 H 1.082004 2.111288 3.399724 3.841131 3.429482 35 H 3.303435 2.191748 1.088082 2.158247 3.326452 36 H 3.480370 4.375901 4.345892 3.672885 2.713334 37 H 5.576505 6.345830 7.138264 7.554657 7.138178 38 H 7.280692 7.885950 8.374884 8.740791 8.453102 39 H 9.261386 9.674552 9.915175 10.283325 10.167984 40 H 8.182122 8.328720 7.933833 7.997280 8.113919 41 H 5.817827 6.132951 5.871458 5.859851 5.799053 42 H 4.297551 5.239018 5.254828 4.244333 2.943743 43 H 4.685362 5.886946 6.292714 5.536930 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509038 1.399992 27 C 7.276742 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213379 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125493 4.133103 3.767883 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319315 7.334499 9.050978 9.470197 10.900897 33 H 5.016707 6.466781 8.799933 8.614394 9.790468 34 H 2.972926 3.099949 4.335915 4.720499 6.054428 35 H 4.843392 5.226912 6.636020 6.188687 6.854112 36 H 1.085254 2.125793 4.475723 3.903570 4.936988 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288762 4.841722 2.741826 2.737994 2.161347 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945131 6.153844 5.890045 4.632145 3.404444 41 H 4.471620 3.735335 4.030225 2.674308 2.145395 42 H 2.759438 4.155589 6.491567 6.216410 7.363201 43 H 3.069482 4.100673 6.082472 6.126069 7.404647 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455768 3.722769 32 H 11.926456 13.246264 13.629296 12.750302 11.375262 33 H 11.061260 12.185203 12.180829 11.044567 9.796887 34 H 7.024010 8.288342 8.698409 7.945645 6.617084 35 H 8.030831 8.852043 8.650844 7.577726 6.605788 36 H 6.242929 7.309313 7.307116 6.231991 4.945345 37 H 2.926788 4.257243 5.286566 5.303301 4.303146 38 H 1.084572 2.132055 3.385496 3.870151 3.400207 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608545 9.725856 9.766357 8.692719 7.427718 43 H 8.476778 9.696835 9.971497 9.082778 7.770686 31 32 33 34 35 31 C 0.000000 32 H 15.040200 0.000000 33 H 13.469697 4.162744 0.000000 34 H 10.088079 5.528138 6.065058 0.000000 35 H 9.758425 8.079870 7.050423 4.189704 0.000000 36 H 8.624426 6.893205 4.890309 3.982102 5.083976 37 H 6.627248 9.743393 9.777966 5.035213 7.434734 38 H 4.584660 11.783570 11.266700 6.958259 8.471115 39 H 2.673483 14.059864 13.158219 9.092097 9.804623 40 H 2.675254 13.221551 11.231815 8.530899 7.677567 41 H 4.599849 10.745079 8.923147 6.177897 5.856029 42 H 11.072841 5.192956 2.573869 4.775420 6.225491 43 H 11.332166 4.806719 3.537324 4.764086 7.298528 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584395 2.284653 0.000000 39 H 8.301331 4.713441 2.456808 0.000000 40 H 6.560921 6.321019 4.954261 4.298536 0.000000 41 H 4.160442 4.771174 4.292827 4.954337 2.479759 42 H 2.499286 7.500283 8.826204 10.684077 8.967491 43 H 3.207736 6.965519 8.488047 10.552055 9.535202 41 42 43 41 H 0.000000 42 H 6.627375 0.000000 43 H 7.165544 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237870 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9873654601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9532820125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000031 -0.000032 0.000022 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2489 2407. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2500. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1182 223. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001208 -0.000000310 0.000000302 2 9 -0.000000436 -0.000002058 0.000000035 3 9 -0.000001271 0.000000593 -0.000000089 4 8 0.000000847 0.000000282 -0.000000209 5 1 0.000000963 0.000000309 0.000000077 6 7 0.000000274 0.000001003 -0.000000280 7 7 0.000000789 0.000000997 0.000000288 8 7 0.000000012 0.000000895 -0.000000372 9 7 -0.000000131 0.000000066 0.000000089 10 7 -0.000000755 -0.000000778 -0.000000145 11 6 0.000000222 0.000001154 0.000000118 12 6 -0.000000165 0.000001484 0.000000361 13 6 0.000000175 0.000001176 0.000000096 14 6 0.000000785 0.000001331 0.000000044 15 6 -0.000001035 -0.000000594 -0.000000128 16 6 0.000000121 -0.000000692 -0.000000166 17 6 -0.000000338 -0.000000678 -0.000000108 18 6 -0.000001424 -0.000001862 -0.000000111 19 6 -0.000001348 0.000000138 -0.000000262 20 6 -0.000000429 0.000000088 -0.000000127 21 6 0.000000078 0.000000355 0.000000519 22 6 0.000000529 -0.000000028 -0.000000106 23 6 0.000001120 -0.000000328 0.000000229 24 6 0.000000568 -0.000000222 -0.000000010 25 6 0.000000234 -0.000000288 0.000000137 26 6 0.000000721 -0.000000549 -0.000000063 27 6 0.000000352 -0.000000487 0.000000217 28 6 -0.000000249 -0.000000728 -0.000000232 29 6 -0.000000810 -0.000000390 0.000000059 30 6 -0.000000504 -0.000000532 -0.000000183 31 6 -0.000000658 -0.000000733 0.000000200 32 1 0.000000925 0.000000658 0.000000020 33 1 -0.000000747 0.000001756 -0.000000206 34 1 0.000000493 -0.000000904 0.000000151 35 1 -0.000001452 -0.000001410 -0.000000120 36 1 -0.000000308 0.000000866 -0.000000090 37 1 0.000001480 -0.000000798 0.000000242 38 1 0.000001273 -0.000000770 0.000000125 39 1 0.000000775 -0.000000871 0.000000183 40 1 -0.000001322 -0.000000287 -0.000000141 41 1 -0.000000797 -0.000000091 -0.000000159 42 1 -0.000000440 0.000001577 -0.000000156 43 1 0.000000674 0.000001660 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 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 0.000000414 RMS 0.000000122 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.50D-11 DEPred=-3.53D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.96757960D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47212 0.52788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56008 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 -0.00000 0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 -0.00000 0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 -0.00000 0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.994607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669552 5.269928 7.278491 2 9 0 -1.115082 8.032205 3.889949 3 9 0 3.891423 9.710674 3.949335 4 8 0 3.114481 5.648249 4.846610 5 1 0 3.310381 5.419890 3.916272 6 7 0 5.280773 7.424244 0.936318 7 7 0 4.419037 6.009507 2.463432 8 7 0 4.982846 7.078435 3.075651 9 7 0 2.048240 7.513493 8.466229 10 7 0 -0.476362 9.384211 15.405898 11 6 0 4.621254 6.267873 1.183421 12 6 0 5.485261 7.908083 2.148362 13 6 0 4.947656 7.189119 4.523469 14 6 0 3.542155 6.942823 5.040574 15 6 0 2.431921 8.037999 4.930420 16 6 0 1.069217 7.566263 4.581812 17 6 0 0.118719 8.445180 4.213970 18 6 0 0.358916 9.865680 4.401121 19 6 0 1.646236 10.254509 4.347262 20 6 0 2.669018 9.406420 4.438405 21 6 0 3.080884 7.565697 6.292470 22 6 0 2.302067 6.892508 7.351523 23 6 0 1.021370 5.485236 8.851888 24 6 0 1.322214 6.728950 9.333539 25 6 0 0.937312 7.281651 10.646637 26 6 0 0.399016 6.469716 11.652110 27 6 0 0.031738 7.005740 12.875790 28 6 0 0.204924 8.373571 13.114544 29 6 0 0.748772 9.193465 12.120328 30 6 0 1.110760 8.647285 10.898930 31 6 0 -0.171910 8.933111 14.382043 32 1 0 4.280349 5.596828 0.408732 33 1 0 5.976180 8.836682 2.397686 34 1 0 0.844810 6.509521 4.642403 35 1 0 -0.460532 10.489155 4.752843 36 1 0 3.714610 8.343863 6.705538 37 1 0 0.453300 4.697135 9.323783 38 1 0 0.273937 5.404853 11.488647 39 1 0 -0.383039 6.370455 13.650108 40 1 0 0.883639 10.252694 12.308038 41 1 0 1.533000 9.275201 10.123537 42 1 0 5.318217 8.173757 4.796104 43 1 0 5.597739 6.424139 4.956777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183297 0.000000 3 F 5.978312 5.280708 0.000000 4 O 2.853943 4.948499 4.232262 0.000000 5 H 3.744239 5.139027 4.330072 0.977780 0.000000 6 N 7.609544 7.071104 4.029433 4.810132 4.096340 7 N 5.593875 6.062403 4.023049 2.740787 1.920289 8 N 5.649114 6.225551 2.980471 2.944914 2.500911 9 N 2.566653 5.587307 5.350445 4.209233 5.165102 10 N 9.358793 11.612620 12.265275 11.762233 12.730544 11 C 6.845313 6.583593 4.476137 4.009146 3.147370 12 C 6.916482 6.827376 3.005521 4.243583 3.747894 13 C 4.692484 6.153773 2.793474 2.416450 2.485865 14 C 3.363554 4.919404 2.995628 1.377117 1.907118 15 C 3.709024 3.696463 2.427039 2.486729 2.941884 16 C 3.592442 2.338147 3.600468 2.816382 3.173749 17 C 4.677456 1.340821 3.988083 4.147005 4.407688 18 C 5.578347 2.407404 3.564653 5.057502 5.358290 19 C 5.782620 3.573884 2.344135 4.860322 5.131147 20 C 5.116208 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857557 3.278442 2.401717 3.209902 22 C 1.743036 4.995829 4.694997 2.912522 3.871208 23 C 1.715247 5.972630 7.080010 4.522160 5.440969 24 C 2.544132 6.105043 6.669421 4.951027 5.917198 25 C 3.990941 7.101301 7.712378 6.406901 7.375325 26 C 4.709809 8.061328 9.057233 7.373153 8.331949 27 C 6.084836 9.116696 10.094327 8.707113 9.671472 28 C 6.770321 9.324811 9.968911 9.178869 10.147724 29 C 6.299632 8.518310 8.769771 8.430427 9.386599 30 C 4.982606 7.379601 7.560407 7.045544 8.000745 31 C 8.201849 10.572853 11.223042 10.607316 11.575898 32 H 7.356407 6.867358 5.441587 4.588754 3.643485 33 H 7.422333 7.291092 2.741840 4.934841 4.592064 34 H 3.027499 2.593439 4.473206 2.436164 2.791703 35 H 6.177094 2.685075 4.493459 6.018628 6.373153 36 H 3.736257 5.599160 3.081573 3.328980 4.061160 37 H 2.447566 6.565748 8.114244 5.294485 6.158446 38 H 4.437495 8.159201 9.405718 7.228042 8.158498 39 H 6.783936 9.927638 11.114544 9.500305 10.454304 40 H 7.123339 8.932507 8.899914 9.047125 9.983326 41 H 4.914788 6.885854 6.623637 6.595591 7.520149 42 H 5.282729 6.498345 2.261609 3.352193 3.519842 43 H 4.706720 6.984695 3.837677 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153010 0.000000 10 N 15.695694 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426474 12 C 1.320973 2.200158 1.341865 7.203073 14.611029 13 C 3.610250 2.432011 1.452469 4.904813 12.355794 14 C 4.483244 2.877788 2.440267 3.780550 11.381951 15 C 4.944240 3.761575 3.296688 3.595033 10.954727 16 C 5.571983 4.258207 4.221729 4.006241 11.083979 17 C 6.199364 5.243055 5.179141 4.761596 11.247006 18 C 6.495395 5.925310 5.559347 4.991162 11.046928 19 C 5.731911 5.409001 4.778850 4.963937 11.294081 20 C 4.797385 4.301408 3.553929 4.493540 11.409636 21 C 5.792053 4.344412 3.768661 2.407137 9.950657 22 C 7.092974 5.399508 5.050171 1.301007 8.877004 23 C 9.195570 7.254748 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586471 2.458066 5.391642 26 C 11.814012 10.040128 9.743598 3.736207 4.832338 27 C 13.049081 11.342754 10.980049 4.875276 3.509521 28 C 13.227799 11.695886 11.193092 5.073892 2.595351 29 C 12.196362 10.810369 10.208179 4.226507 3.511739 30 C 10.869153 9.437171 8.868937 2.842954 4.834747 31 C 14.587527 13.102578 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228302 2.130207 7.348929 14.530955 34 H 5.852311 4.215807 4.461134 4.132535 11.218830 35 H 7.544675 7.008484 6.639002 5.379381 10.710216 36 H 6.048344 4.892944 4.047940 2.562487 9.713024 37 H 10.054411 8.032049 8.076295 3.348298 7.734667 38 H 11.853185 9.949974 9.785357 4.090174 5.634101 39 H 13.958140 12.179160 11.879103 5.838685 3.489160 40 H 12.516027 11.288045 10.588503 4.859940 3.492936 41 H 10.093406 8.813126 8.148615 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149489 43 H 4.155089 2.788911 2.084426 5.109001 12.443507 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686846 4.132749 2.686099 1.563382 0.000000 16 C 5.084471 5.053708 3.897170 2.591247 1.483585 17 C 5.847881 5.775378 4.999211 3.828872 2.455606 18 C 6.439358 5.931823 5.313707 4.368638 2.813881 19 C 5.895242 5.007893 4.508552 3.878460 2.422868 20 C 4.925101 3.926899 3.180542 2.682216 1.473387 21 C 5.491763 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681558 23 C 8.507470 8.410336 6.087211 4.796356 4.887142 24 C 8.804583 8.387377 6.040891 4.837710 4.725730 25 C 10.205470 9.659034 7.320151 6.190958 5.956598 26 C 11.289884 10.874742 8.486765 7.335909 7.195369 27 C 12.582511 12.067843 9.693355 8.585895 8.363931 28 C 12.895333 12.180139 9.884483 8.852861 8.488346 29 C 11.965414 11.114254 8.908439 7.936705 7.474147 30 C 10.600768 9.810969 7.582514 6.567892 6.143273 31 C 14.292708 13.517293 11.244685 10.247857 9.844508 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079564 2.879458 4.061531 4.428816 34 H 5.126839 5.450688 4.160449 2.760789 2.222187 35 H 7.508964 6.985536 6.339664 5.355442 3.795521 36 H 5.968711 4.908458 2.759576 2.182833 2.211310 37 H 9.279253 9.333675 7.032228 5.738469 5.863271 38 H 11.217916 10.984761 8.575602 7.390822 7.389228 39 H 13.433977 13.003515 10.601040 9.479389 9.313305 40 H 12.393775 11.396979 9.300604 8.416590 7.856927 41 H 9.925069 9.005154 6.882759 5.942491 5.413612 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900789 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640674 3.723986 4.034381 3.615489 2.644891 22 C 3.105667 4.125777 4.617408 4.556177 3.865315 23 C 4.750422 5.575511 6.279845 6.589998 6.129376 24 C 4.831565 5.532073 5.924168 6.115351 5.739779 25 C 6.072932 6.588102 6.783672 7.001613 6.786427 26 C 7.186147 7.701100 8.006936 8.321119 8.112624 27 C 8.377387 8.781040 8.950213 9.268058 9.160129 28 C 8.614306 8.901279 8.841597 9.081880 9.078211 29 C 7.718788 7.966642 7.758222 7.896316 7.921150 30 C 6.409081 6.761189 6.653666 6.767146 6.689008 31 C 9.972622 10.183920 10.038439 10.283413 10.352334 32 H 5.621801 6.317604 7.038460 6.644138 5.774743 33 H 5.519298 6.145080 6.051962 4.955754 3.927653 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375912 4.345912 3.672902 2.713334 37 H 5.576517 6.345862 7.138302 7.554685 7.138185 38 H 7.280696 7.885975 8.374916 8.740810 8.453097 39 H 9.261371 9.674551 9.915182 10.283325 10.167969 40 H 8.182049 8.328634 7.933754 7.997219 8.113869 41 H 5.817755 6.132871 5.871386 5.859797 5.799006 42 H 4.297555 5.239021 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727408 6.625283 5.707724 4.232133 32 H 6.319299 7.334490 9.050982 9.470188 10.900882 33 H 5.016720 6.466793 8.799945 8.614406 9.790480 34 H 2.972920 3.099936 4.335907 4.720468 6.054384 35 H 4.843417 5.226946 6.636068 6.188708 6.854113 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288757 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890043 4.632145 3.404443 41 H 4.471625 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216416 7.363214 43 H 3.069493 4.100687 6.082481 6.126098 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926451 13.246255 13.629272 12.750268 11.375230 33 H 11.061268 12.185212 12.180842 11.044584 9.796904 34 H 7.023981 8.288303 8.698351 7.945573 6.617015 35 H 8.030853 8.852049 8.650814 7.577669 6.605743 36 H 6.242929 7.309318 7.307129 6.232011 4.945365 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608549 9.725865 9.766378 8.692749 7.427746 43 H 8.476809 9.696876 9.971555 9.082847 7.770749 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088017 5.528102 6.065096 0.000000 35 H 9.758385 8.079735 7.050439 4.189702 0.000000 36 H 8.624440 6.893188 4.890313 3.982096 5.084005 37 H 6.627245 9.743402 9.777979 5.035210 7.434788 38 H 4.584661 11.783578 11.266703 6.958250 8.471165 39 H 2.673483 14.059862 13.158226 9.092067 9.804643 40 H 2.675253 13.221506 11.231836 8.530815 7.677479 41 H 4.599849 10.745036 8.923167 6.177816 5.855955 42 H 11.072865 5.192954 2.573867 4.775424 6.225503 43 H 11.332230 4.806732 3.537305 4.764080 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284661 0.000000 39 H 8.301332 4.713443 2.456810 0.000000 40 H 6.560948 6.321014 4.954261 4.298536 0.000000 41 H 4.160472 4.771168 4.292826 4.954337 2.479760 42 H 2.499286 7.500280 8.826196 10.684082 8.967531 43 H 3.207754 6.965525 8.488059 10.552089 9.535283 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165617 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890412469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549577393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000041 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1274 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3015 2938. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001157 -0.000000275 0.000000148 2 9 -0.000000339 -0.000001887 0.000000015 3 9 -0.000001130 0.000000681 -0.000000185 4 8 0.000001004 0.000000330 0.000000034 5 1 0.000001034 0.000000405 0.000000205 6 7 -0.000000035 0.000001267 -0.000000133 7 7 0.000000743 0.000000828 -0.000000002 8 7 0.000000267 0.000001279 0.000000087 9 7 0.000000097 0.000000017 0.000000056 10 7 -0.000000785 -0.000000822 -0.000000060 11 6 0.000000568 0.000000846 0.000000091 12 6 -0.000000291 0.000001362 -0.000000082 13 6 0.000000110 0.000001315 -0.000000033 14 6 0.000000236 0.000000701 -0.000000005 15 6 -0.000000142 -0.000000077 -0.000000082 16 6 -0.000000114 -0.000000635 0.000000034 17 6 -0.000000334 -0.000001391 0.000000028 18 6 -0.000001158 -0.000000931 -0.000000112 19 6 -0.000001540 -0.000000481 -0.000000173 20 6 -0.000001000 0.000000037 -0.000000070 21 6 0.000000017 0.000000430 -0.000000027 22 6 0.000000349 0.000000188 0.000000009 23 6 0.000001102 -0.000000424 0.000000122 24 6 0.000000486 -0.000000281 0.000000123 25 6 0.000000206 -0.000000405 0.000000045 26 6 0.000000684 -0.000000593 0.000000049 27 6 0.000000395 -0.000000755 0.000000060 28 6 -0.000000278 -0.000000611 -0.000000063 29 6 -0.000000716 -0.000000345 -0.000000102 30 6 -0.000000489 -0.000000333 -0.000000045 31 6 -0.000000583 -0.000000680 -0.000000014 32 1 0.000000955 0.000000674 0.000000107 33 1 -0.000000723 0.000001701 -0.000000117 34 1 0.000000540 -0.000000785 0.000000042 35 1 -0.000001522 -0.000001522 -0.000000119 36 1 -0.000000405 0.000000788 -0.000000073 37 1 0.000001548 -0.000000727 0.000000224 38 1 0.000001185 -0.000000661 0.000000187 39 1 0.000000714 -0.000000883 0.000000128 40 1 -0.000001257 -0.000000323 -0.000000139 41 1 -0.000000796 -0.000000116 -0.000000087 42 1 -0.000000343 0.000001472 -0.000000085 43 1 0.000000583 0.000001621 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000038 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.82D-11 DEPred=-7.99D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.90580393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72133 0.27867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000014 0.000004 NO Predicted change in Energy=-9.640620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669536 5.269936 7.278483 2 9 0 -1.115088 8.032198 3.889948 3 9 0 3.891410 9.710678 3.949322 4 8 0 3.114483 5.648251 4.846610 5 1 0 3.310391 5.419889 3.916275 6 7 0 5.280783 7.424237 0.936321 7 7 0 4.419058 6.009498 2.463439 8 7 0 4.982852 7.078437 3.075655 9 7 0 2.048236 7.513494 8.466227 10 7 0 -0.476343 9.384205 15.405906 11 6 0 4.621277 6.267860 1.183428 12 6 0 5.485261 7.908085 2.148364 13 6 0 4.947654 7.189127 4.523472 14 6 0 3.542152 6.942828 5.040572 15 6 0 2.431916 8.037999 4.930414 16 6 0 1.069213 7.566260 4.581805 17 6 0 0.118711 8.445175 4.213969 18 6 0 0.358905 9.865676 4.401125 19 6 0 1.646224 10.254507 4.347263 20 6 0 2.669008 9.406421 4.438400 21 6 0 3.080877 7.565702 6.292466 22 6 0 2.302059 6.892513 7.351519 23 6 0 1.021357 5.485243 8.851881 24 6 0 1.322208 6.728952 9.333536 25 6 0 0.937311 7.281652 10.646636 26 6 0 0.399004 6.469719 11.652105 27 6 0 0.031731 7.005741 12.875786 28 6 0 0.204934 8.373569 13.114548 29 6 0 0.748794 9.193461 12.120336 30 6 0 1.110776 8.647282 10.898937 31 6 0 -0.171895 8.933107 14.382049 32 1 0 4.280383 5.596806 0.408741 33 1 0 5.976168 8.836691 2.397685 34 1 0 0.844810 6.509517 4.642391 35 1 0 -0.460543 10.489147 4.752853 36 1 0 3.714599 8.343870 6.705535 37 1 0 0.453284 4.697142 9.323774 38 1 0 0.273911 5.404858 11.488636 39 1 0 -0.383055 6.370457 13.650100 40 1 0 0.883674 10.252688 12.308052 41 1 0 1.533024 9.275197 10.123547 42 1 0 5.318209 8.173769 4.796104 43 1 0 5.597740 6.424153 4.956787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183280 0.000000 3 F 5.978313 5.280705 0.000000 4 O 2.853944 4.948503 4.232264 0.000000 5 H 3.744240 5.139039 4.330074 0.977780 0.000000 6 N 7.609542 7.071117 4.029435 4.810129 4.096337 7 N 5.593878 6.062427 4.023057 2.740788 1.920289 8 N 5.649115 6.225561 2.980475 2.944914 2.500909 9 N 2.566653 5.587308 5.350452 4.209233 5.165103 10 N 9.358794 11.612631 12.265283 11.762232 12.730545 11 C 6.845313 6.583618 4.476144 4.009145 3.147368 12 C 6.916481 6.827381 3.005520 4.243580 3.747891 13 C 4.692487 6.153777 2.793477 2.416451 2.485865 14 C 3.363555 4.919406 2.995631 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486729 2.941887 16 C 3.592432 2.338148 3.600467 2.816384 3.173756 17 C 4.677440 1.340821 3.988081 4.147008 4.407698 18 C 5.578330 2.407405 3.564652 5.057504 5.358300 19 C 5.782607 3.573883 2.344135 4.860322 5.131154 20 C 5.116202 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857554 3.278446 2.401717 3.209903 22 C 1.743036 4.995823 4.695001 2.912522 3.871209 23 C 1.715247 5.972617 7.080013 4.522161 5.440970 24 C 2.544133 6.105040 6.669427 4.951027 5.917199 25 C 3.990941 7.101302 7.712385 6.406901 7.375326 26 C 4.709809 8.061321 9.057239 7.373153 8.331950 27 C 6.084836 9.116693 10.094334 8.707113 9.671473 28 C 6.770321 9.324818 9.968919 9.178868 10.147725 29 C 6.299632 8.518326 8.769779 8.430427 9.386600 30 C 4.982606 7.379615 7.560415 7.045544 8.000746 31 C 8.201850 10.572863 11.223050 10.607316 11.575899 32 H 7.356407 6.867391 5.441595 4.588753 3.643485 33 H 7.422332 7.291089 2.741832 4.934838 4.592061 34 H 3.027493 2.593440 4.473203 2.436166 2.791707 35 H 6.177071 2.685076 4.493459 6.018628 6.373162 36 H 3.736258 5.599157 3.081580 3.328980 4.061161 37 H 2.447566 6.565733 8.114246 5.294486 6.158447 38 H 4.437495 8.159185 9.405724 7.228043 8.158499 39 H 6.783936 9.927630 11.114550 9.500305 10.454305 40 H 7.123339 8.932530 8.899923 9.047124 9.983327 41 H 4.914788 6.885877 6.623646 6.595590 7.520150 42 H 5.282733 6.498344 2.261611 3.352193 3.519842 43 H 4.706727 6.984699 3.837680 2.603983 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626935 6.153009 0.000000 10 N 15.695696 14.242930 13.680441 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426477 12 C 1.320973 2.200158 1.341865 7.203072 14.611026 13 C 3.610250 2.432010 1.452469 4.904809 12.355787 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944241 3.761584 3.296690 3.595038 10.954733 16 C 5.571988 4.258221 4.221734 4.006247 11.083990 17 C 6.199377 5.243077 5.179151 4.761596 11.247014 18 C 6.495412 5.925334 5.559358 4.991158 11.046930 19 C 5.731926 5.409021 4.778860 4.963934 11.294083 20 C 4.797392 4.301421 3.553935 4.493543 11.409642 21 C 5.792054 4.344415 3.768662 2.407137 9.950656 22 C 7.092975 5.399511 5.050172 1.301007 8.877004 23 C 9.195569 7.254750 7.183070 2.305865 7.771761 24 C 9.309509 7.570094 7.258342 1.376535 6.867229 25 C 10.638435 8.983632 8.586469 2.458066 5.391642 26 C 11.814013 10.040130 9.743598 3.736208 4.832338 27 C 13.049081 11.342756 10.980049 4.875276 3.509521 28 C 13.227800 11.695888 11.193089 5.073891 2.595351 29 C 12.196363 10.810371 10.208175 4.226506 3.511739 30 C 10.869154 9.437174 8.868934 2.842953 4.834747 31 C 14.587528 13.102579 12.563668 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182886 33 H 2.148062 3.228302 2.130206 7.348926 14.530949 34 H 5.852309 4.215815 4.461134 4.132546 11.218848 35 H 7.544694 7.008508 6.639013 5.379372 10.710214 36 H 6.048346 4.892948 4.047940 2.562484 9.713019 37 H 10.054410 8.032050 8.076295 3.348298 7.734669 38 H 11.853186 9.949976 9.785359 4.090175 5.634100 39 H 13.958141 12.179161 11.879103 5.838686 3.489160 40 H 12.516028 11.288047 10.588498 4.859938 3.492937 41 H 10.093407 8.813128 8.148610 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149481 43 H 4.155090 2.788908 2.084426 5.108994 12.443492 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615559 1.517726 0.000000 15 C 4.686853 4.132747 2.686098 1.563381 0.000000 16 C 5.084483 5.053708 3.897171 2.591248 1.483585 17 C 5.847904 5.775383 4.999214 3.828873 2.455606 18 C 6.439384 5.931832 5.313709 4.368638 2.813880 19 C 5.895264 5.007900 4.508553 3.878459 2.422867 20 C 4.925114 3.926901 3.180543 2.682216 1.473387 21 C 5.491766 4.803319 2.599232 1.472408 1.580950 22 C 6.619237 6.183606 3.883941 2.623135 2.681558 23 C 8.507471 8.410335 6.087212 4.796356 4.887141 24 C 8.804585 8.387376 6.040889 4.837710 4.725732 25 C 10.205473 9.659032 7.320147 6.190957 5.956602 26 C 11.289886 10.874742 8.486764 7.335910 7.195371 27 C 12.582513 12.067842 9.693353 8.585895 8.363934 28 C 12.895337 12.180137 9.884477 8.852860 8.488352 29 C 11.965418 11.114250 8.908430 7.936704 7.474154 30 C 10.600772 9.810966 7.582506 6.567891 6.143281 31 C 14.292712 13.517290 11.244678 10.247856 9.844514 32 H 1.080122 3.133693 4.462259 4.879613 5.460932 33 H 3.147863 1.079564 2.879458 4.061528 4.428809 34 H 5.126843 5.450683 4.160449 2.760789 2.222188 35 H 7.508991 6.985545 6.339664 5.355440 3.795520 36 H 5.968714 4.908459 2.759575 2.182834 2.211310 37 H 9.279254 9.333674 7.032229 5.738469 5.863269 38 H 11.217918 10.984763 8.575605 7.390824 7.389229 39 H 13.433978 13.003514 10.601039 9.479390 9.313307 40 H 12.393780 11.396975 9.300592 8.416588 7.856936 41 H 9.925074 9.005150 6.882748 5.942489 5.413621 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900787 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034375 3.615483 2.644890 22 C 3.105666 4.125771 4.617398 4.556169 3.865313 23 C 4.750418 5.575499 6.279830 6.589987 6.129373 24 C 4.831567 5.532069 5.924160 6.115345 5.739780 25 C 6.072938 6.588103 6.783667 7.001609 6.786429 26 C 7.186148 7.701094 8.006924 8.321112 8.112625 27 C 8.377391 8.781037 8.950204 9.268052 9.160131 28 C 8.614316 8.901284 8.841597 9.081880 9.078216 29 C 7.718802 7.966654 7.758228 7.896320 7.921157 30 C 6.409094 6.761200 6.653672 6.767149 6.689015 31 C 9.972633 10.183927 10.038440 10.283413 10.352339 32 H 5.621818 6.317633 7.038493 6.644165 5.774759 33 H 5.519292 6.145077 6.051961 4.955752 3.927647 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375909 4.345904 3.672896 2.713333 37 H 5.576512 6.345849 7.138286 7.554673 7.138181 38 H 7.280693 7.885962 8.374899 8.740798 8.453096 39 H 9.261372 9.674544 9.915170 10.283317 10.167969 40 H 8.182067 8.328652 7.933767 7.997228 8.113878 41 H 5.817774 6.132889 5.871399 5.859806 5.799015 42 H 4.297553 5.239019 5.254832 4.244339 2.943747 43 H 4.685358 5.886940 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484773 5.518027 4.950553 3.764155 2.421228 30 C 5.125493 4.133103 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319303 7.334493 9.050984 9.470192 10.900887 33 H 5.016717 6.466791 8.799943 8.614403 9.790476 34 H 2.972923 3.099941 4.335910 4.720477 6.054396 35 H 4.843408 5.226932 6.636047 6.188694 6.854102 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288759 4.841719 2.741828 2.737994 2.161346 39 H 8.219624 6.866914 5.077292 4.655015 3.405061 40 H 6.945133 6.153845 5.890043 4.632145 3.404443 41 H 4.471622 3.735336 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216415 7.363210 43 H 3.069491 4.100685 6.082482 6.126093 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926455 13.246259 13.629279 12.750276 11.375237 33 H 11.061266 12.185209 12.180837 11.044577 9.796897 34 H 7.023989 8.288314 8.698367 7.945593 6.617034 35 H 8.030835 8.852034 8.650808 7.577672 6.605744 36 H 6.242929 7.309317 7.307125 6.232004 4.945358 37 H 2.926790 4.257244 5.286564 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608549 9.725863 9.766372 8.692739 7.427737 43 H 8.476805 9.696869 9.971542 9.082830 7.770733 31 32 33 34 35 31 C 0.000000 32 H 15.040180 0.000000 33 H 13.469705 4.162744 0.000000 34 H 10.088033 5.528110 6.065087 0.000000 35 H 9.758381 8.079771 7.050438 4.189702 0.000000 36 H 8.624436 6.893192 4.890311 3.982098 5.083994 37 H 6.627246 9.743403 9.777977 5.035211 7.434765 38 H 4.584661 11.783580 11.266704 6.958253 8.471139 39 H 2.673483 14.059865 13.158225 9.092075 9.804623 40 H 2.675254 13.221516 11.231826 8.530838 7.677491 41 H 4.599849 10.745045 8.923159 6.177839 5.855966 42 H 11.072858 5.192954 2.573867 4.775422 6.225498 43 H 11.332215 4.806730 3.537308 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584389 2.284659 0.000000 39 H 8.301332 4.713443 2.456809 0.000000 40 H 6.560939 6.321016 4.954261 4.298536 0.000000 41 H 4.160462 4.771170 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826200 10.684082 8.967518 43 H 3.207749 6.965528 8.488061 10.552085 9.535261 41 42 43 41 H 0.000000 42 H 6.627399 0.000000 43 H 7.165597 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887683669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546848685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000007 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2422 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2118 376. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001257 -0.000000229 0.000000209 2 9 -0.000000281 -0.000001897 0.000000038 3 9 -0.000001170 0.000000676 -0.000000132 4 8 0.000000944 0.000000318 0.000000038 5 1 0.000001041 0.000000404 0.000000155 6 7 0.000000055 0.000001256 -0.000000040 7 7 0.000000637 0.000000905 0.000000092 8 7 0.000000309 0.000001201 -0.000000097 9 7 -0.000000012 0.000000111 -0.000000071 10 7 -0.000000831 -0.000000767 -0.000000033 11 6 0.000000493 0.000000923 0.000000100 12 6 -0.000000222 0.000001368 -0.000000054 13 6 0.000000192 0.000001277 -0.000000045 14 6 0.000000323 0.000000664 0.000000099 15 6 -0.000000314 0.000000043 -0.000000154 16 6 -0.000000011 -0.000000717 0.000000035 17 6 -0.000000524 -0.000001228 -0.000000033 18 6 -0.000001239 -0.000001214 -0.000000133 19 6 -0.000001284 -0.000000289 -0.000000195 20 6 -0.000000997 0.000000027 -0.000000108 21 6 0.000000013 0.000000392 0.000000101 22 6 0.000000435 0.000000058 0.000000017 23 6 0.000001135 -0.000000479 0.000000140 24 6 0.000000492 -0.000000313 0.000000072 25 6 0.000000227 -0.000000371 0.000000047 26 6 0.000000685 -0.000000631 0.000000158 27 6 0.000000429 -0.000000519 0.000000167 28 6 -0.000000346 -0.000000606 0.000000061 29 6 -0.000000862 -0.000000450 0.000000045 30 6 -0.000000514 -0.000000251 -0.000000047 31 6 -0.000000456 -0.000000870 -0.000000323 32 1 0.000000863 0.000000691 0.000000074 33 1 -0.000000685 0.000001627 -0.000000152 34 1 0.000000510 -0.000000831 0.000000108 35 1 -0.000001560 -0.000001465 -0.000000162 36 1 -0.000000402 0.000000792 -0.000000084 37 1 0.000001544 -0.000000730 0.000000236 38 1 0.000001266 -0.000000709 0.000000173 39 1 0.000000795 -0.000000872 0.000000092 40 1 -0.000001326 -0.000000330 -0.000000190 41 1 -0.000000829 -0.000000109 -0.000000127 42 1 -0.000000342 0.000001491 -0.000000091 43 1 0.000000562 0.000001647 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000685 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 0.000000092 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 5.91D-12 DEPred=-9.64D-12 R=-6.13D-01 Trust test=-6.13D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.08860820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27468 0.72532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 0.00000 2.74477 R13 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-0.00184 D109 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000013 0.000004 NO Predicted change in Energy=-2.673470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669552 5.269928 7.278490 2 9 0 -1.115083 8.032203 3.889956 3 9 0 3.891420 9.710674 3.949331 4 8 0 3.114483 5.648248 4.846610 5 1 0 3.310383 5.419890 3.916272 6 7 0 5.280772 7.424245 0.936317 7 7 0 4.419039 6.009506 2.463431 8 7 0 4.982847 7.078436 3.075650 9 7 0 2.048241 7.513492 8.466229 10 7 0 -0.476367 9.384214 15.405894 11 6 0 4.621255 6.267873 1.183421 12 6 0 5.485260 7.908084 2.148361 13 6 0 4.947656 7.189120 4.523468 14 6 0 3.542155 6.942823 5.040573 15 6 0 2.431921 8.037998 4.930420 16 6 0 1.069217 7.566262 4.581813 17 6 0 0.118717 8.445178 4.213976 18 6 0 0.358914 9.865678 4.401129 19 6 0 1.646234 10.254508 4.347266 20 6 0 2.669017 9.406419 4.438406 21 6 0 3.080885 7.565696 6.292469 22 6 0 2.302068 6.892508 7.351523 23 6 0 1.021371 5.485236 8.851887 24 6 0 1.322215 6.728949 9.333539 25 6 0 0.937313 7.281651 10.646636 26 6 0 0.399013 6.469717 11.652108 27 6 0 0.031733 7.005742 12.875787 28 6 0 0.204923 8.373572 13.114542 29 6 0 0.748776 9.193465 12.120328 30 6 0 1.110765 8.647284 10.898931 31 6 0 -0.171912 8.933113 14.382040 32 1 0 4.280351 5.596827 0.408731 33 1 0 5.976178 8.836684 2.397685 34 1 0 0.844811 6.509520 4.642402 35 1 0 -0.460532 10.489153 4.752854 36 1 0 3.714611 8.343863 6.705538 37 1 0 0.453300 4.697135 9.323782 38 1 0 0.273931 5.404855 11.488645 39 1 0 -0.383047 6.370457 13.650104 40 1 0 0.883646 10.252694 12.308038 41 1 0 1.533008 9.275199 10.123538 42 1 0 5.318217 8.173758 4.796103 43 1 0 5.597741 6.424141 4.956776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183293 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853943 4.948501 4.232262 0.000000 5 H 3.744239 5.139030 4.330072 0.977780 0.000000 6 N 7.609544 7.071108 4.029430 4.810132 4.096340 7 N 5.593876 6.062408 4.023048 2.740787 1.920290 8 N 5.649114 6.225554 2.980471 2.944914 2.500911 9 N 2.566653 5.587303 5.350447 4.209234 5.165102 10 N 9.358793 11.612611 12.265276 11.762233 12.730545 11 C 6.845314 6.583598 4.476136 4.009146 3.147370 12 C 6.916482 6.827378 3.005519 4.243583 3.747895 13 C 4.692485 6.153774 2.793475 2.416450 2.485865 14 C 3.363554 4.919404 2.995629 1.377117 1.907118 15 C 3.709023 3.696463 2.427039 2.486729 2.941884 16 C 3.592440 2.338147 3.600468 2.816382 3.173749 17 C 4.677452 1.340821 3.988082 4.147006 4.407690 18 C 5.578342 2.407405 3.564653 5.057503 5.358292 19 C 5.782616 3.573883 2.344135 4.860322 5.131148 20 C 5.116206 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857556 3.278443 2.401717 3.209902 22 C 1.743036 4.995825 4.694998 2.912522 3.871208 23 C 1.715247 5.972624 7.080011 4.522160 5.440969 24 C 2.544133 6.105038 6.669422 4.951027 5.917198 25 C 3.990941 7.101295 7.712380 6.406901 7.375325 26 C 4.709809 8.061319 9.057234 7.373154 8.331949 27 C 6.084836 9.116686 10.094328 8.707113 9.671473 28 C 6.770321 9.324802 9.968912 9.178869 10.147724 29 C 6.299632 8.518305 8.769772 8.430427 9.386599 30 C 4.982606 7.379597 7.560409 7.045544 8.000745 31 C 8.201849 10.572844 11.223043 10.607316 11.575898 32 H 7.356407 6.867365 5.441585 4.588754 3.643485 33 H 7.422334 7.291093 2.741838 4.934841 4.592064 34 H 3.027499 2.593439 4.473205 2.436165 2.791702 35 H 6.177087 2.685075 4.493459 6.018628 6.373155 36 H 3.736257 5.599158 3.081576 3.328980 4.061161 37 H 2.447566 6.565742 8.114245 5.294486 6.158446 38 H 4.437495 8.159191 9.405720 7.228043 8.158499 39 H 6.783936 9.927626 11.114545 9.500306 10.454305 40 H 7.123339 8.932503 8.899915 9.047125 9.983326 41 H 4.914788 6.885853 6.623638 6.595590 7.520148 42 H 5.282730 6.498345 2.261610 3.352193 3.519843 43 H 4.706722 6.984696 3.837678 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153010 0.000000 10 N 15.695694 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203073 14.611028 13 C 3.610250 2.432011 1.452469 4.904813 12.355795 14 C 4.483243 2.877788 2.440267 3.780551 11.381951 15 C 4.944239 3.761575 3.296688 3.595033 10.954725 16 C 5.571984 4.258208 4.221730 4.006240 11.083976 17 C 6.199368 5.243059 5.179143 4.761592 11.246998 18 C 6.495399 5.925314 5.559350 4.991157 11.046917 19 C 5.731913 5.409003 4.778852 4.963933 11.294074 20 C 4.797385 4.301409 3.553930 4.493539 11.409634 21 C 5.792053 4.344412 3.768661 2.407137 9.950657 22 C 7.092974 5.399509 5.050171 1.301007 8.877004 23 C 9.195570 7.254748 7.183070 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586471 2.458066 5.391642 26 C 11.814012 10.040129 9.743599 3.736208 4.832338 27 C 13.049081 11.342755 10.980050 4.875276 3.509521 28 C 13.227798 11.695886 11.193091 5.073892 2.595351 29 C 12.196361 10.810369 10.208178 4.226506 3.511739 30 C 10.869152 9.437171 8.868936 2.842953 4.834747 31 C 14.587526 13.102578 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228302 2.130206 7.348928 14.530954 34 H 5.852310 4.215807 4.461134 4.132536 11.218830 35 H 7.544680 7.008488 6.639005 5.379373 10.710201 36 H 6.048344 4.892945 4.047939 2.562487 9.713024 37 H 10.054411 8.032049 8.076295 3.348298 7.734667 38 H 11.853186 9.949975 9.785359 4.090174 5.634100 39 H 13.958141 12.179161 11.879105 5.838685 3.489160 40 H 12.516025 11.288044 10.588501 4.859939 3.492936 41 H 10.093404 8.813125 8.148613 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149489 43 H 4.155090 2.788911 2.084426 5.109001 12.443508 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686846 4.132748 2.686099 1.563381 0.000000 16 C 5.084472 5.053709 3.897170 2.591247 1.483585 17 C 5.847885 5.775380 4.999212 3.828872 2.455606 18 C 6.439363 5.931826 5.313708 4.368638 2.813880 19 C 5.895245 5.007895 4.508552 3.878459 2.422868 20 C 4.925102 3.926899 3.180542 2.682216 1.473387 21 C 5.491763 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681557 23 C 8.507471 8.410336 6.087212 4.796356 4.887141 24 C 8.804583 8.387377 6.040891 4.837710 4.725729 25 C 10.205470 9.659033 7.320151 6.190958 5.956597 26 C 11.289884 10.874743 8.486767 7.335910 7.195368 27 C 12.582511 12.067844 9.693356 8.585896 8.363930 28 C 12.895333 12.180138 9.884483 8.852861 8.488345 29 C 11.965413 11.114252 8.908438 7.936705 7.474146 30 C 10.600767 9.810968 7.582513 6.567892 6.143273 31 C 14.292708 13.517292 11.244685 10.247856 9.844507 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079565 2.879458 4.061530 4.428814 34 H 5.126838 5.450687 4.160449 2.760789 2.222187 35 H 7.508969 6.985539 6.339664 5.355441 3.795521 36 H 5.968711 4.908458 2.759576 2.182833 2.211310 37 H 9.279254 9.333675 7.032229 5.738469 5.863271 38 H 11.217918 10.984763 8.575605 7.390824 7.389228 39 H 13.433977 13.003515 10.601042 9.479390 9.313304 40 H 12.393774 11.396977 9.300602 8.416589 7.856926 41 H 9.925068 9.005151 6.882756 5.942490 5.413612 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900789 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723985 4.034379 3.615487 2.644891 22 C 3.105666 4.125773 4.617403 4.556174 3.865314 23 C 4.750420 5.575506 6.279839 6.589993 6.129374 24 C 4.831563 5.532068 5.924162 6.115347 5.739778 25 C 6.072931 6.588097 6.783665 7.001608 6.786425 26 C 7.186144 7.701093 8.006926 8.321113 8.112623 27 C 8.377384 8.781032 8.950202 9.268051 9.160127 28 C 8.614304 8.901272 8.841588 9.081873 9.078209 29 C 7.718787 7.966637 7.758214 7.896311 7.921149 30 C 6.409080 6.761185 6.653660 6.767141 6.689007 31 C 9.972619 10.183913 10.038428 10.283405 10.352331 32 H 5.621803 6.317609 7.038466 6.644142 5.774744 33 H 5.519298 6.145082 6.051964 4.955754 3.927652 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375911 4.345909 3.672899 2.713334 37 H 5.576515 6.345857 7.138296 7.554680 7.138183 38 H 7.280693 7.885967 8.374906 8.740803 8.453096 39 H 9.261367 9.674541 9.915171 10.283317 10.167966 40 H 8.182048 8.328630 7.933747 7.997214 8.113868 41 H 5.817756 6.132869 5.871382 5.859794 5.799006 42 H 4.297554 5.239020 5.254834 4.244341 2.943749 43 H 4.685357 5.886938 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319299 7.334490 9.050982 9.470188 10.900882 33 H 5.016719 6.466793 8.799945 8.614406 9.790479 34 H 2.972921 3.099937 4.335908 4.720469 6.054385 35 H 4.843413 5.226939 6.636059 6.188699 6.854101 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482444 1.080043 2.209837 2.943456 38 H 6.288758 4.841718 2.741828 2.737993 2.161346 39 H 8.219624 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735337 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216416 7.363214 43 H 3.069493 4.100687 6.082482 6.126099 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246255 13.629272 12.750267 11.375230 33 H 11.061268 12.185212 12.180841 11.044582 9.796902 34 H 7.023981 8.288303 8.698351 7.945575 6.617017 35 H 8.030840 8.852034 8.650800 7.577657 6.605733 36 H 6.242930 7.309318 7.307129 6.232010 4.945364 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725866 9.766378 8.692748 7.427744 43 H 8.476811 9.696878 9.971555 9.082846 7.770748 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088017 5.528102 6.065094 0.000000 35 H 9.758370 8.079742 7.050441 4.189702 0.000000 36 H 8.624440 6.893188 4.890312 3.982097 5.084000 37 H 6.627245 9.743403 9.777979 5.035210 7.434779 38 H 4.584661 11.783580 11.266704 6.958249 8.471151 39 H 2.673483 14.059863 13.158227 9.092066 9.804626 40 H 2.675253 13.221506 11.231833 8.530817 7.677469 41 H 4.599849 10.745036 8.923164 6.177819 5.855948 42 H 11.072865 5.192954 2.573867 4.775423 6.225501 43 H 11.332230 4.806732 3.537305 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284660 0.000000 39 H 8.301333 4.713443 2.456809 0.000000 40 H 6.560946 6.321014 4.954261 4.298536 0.000000 41 H 4.160470 4.771169 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826198 10.684083 8.967528 43 H 3.207753 6.965527 8.488063 10.552092 9.535280 41 42 43 41 H 0.000000 42 H 6.627409 0.000000 43 H 7.165614 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892057694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551222571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 926 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2500 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001158 -0.000000214 0.000000149 2 9 -0.000000274 -0.000001886 0.000000022 3 9 -0.000001188 0.000000702 -0.000000166 4 8 0.000000964 0.000000332 0.000000103 5 1 0.000001078 0.000000403 0.000000141 6 7 0.000000015 0.000001273 -0.000000004 7 7 0.000000792 0.000000808 0.000000054 8 7 0.000000213 0.000001279 -0.000000062 9 7 0.000000114 0.000000014 0.000000013 10 7 -0.000000749 -0.000000827 -0.000000069 11 6 0.000000678 0.000000825 0.000000111 12 6 -0.000000376 0.000001437 -0.000000129 13 6 0.000000160 0.000001262 -0.000000060 14 6 0.000000249 0.000000610 0.000000076 15 6 -0.000000216 0.000000014 -0.000000112 16 6 -0.000000062 -0.000000683 0.000000001 17 6 -0.000000519 -0.000001300 -0.000000010 18 6 -0.000001277 -0.000001097 -0.000000099 19 6 -0.000001319 -0.000000370 -0.000000162 20 6 -0.000000952 0.000000079 -0.000000128 21 6 0.000000002 0.000000415 0.000000058 22 6 0.000000374 0.000000107 0.000000042 23 6 0.000001104 -0.000000437 0.000000123 24 6 0.000000486 -0.000000286 0.000000073 25 6 0.000000213 -0.000000376 0.000000023 26 6 0.000000619 -0.000000594 0.000000068 27 6 0.000000365 -0.000000726 0.000000084 28 6 -0.000000278 -0.000000654 -0.000000039 29 6 -0.000000680 -0.000000371 -0.000000093 30 6 -0.000000455 -0.000000315 -0.000000058 31 6 -0.000000608 -0.000000677 0.000000022 32 1 0.000000937 0.000000651 0.000000084 33 1 -0.000000750 0.000001662 -0.000000147 34 1 0.000000523 -0.000000854 0.000000072 35 1 -0.000001549 -0.000001483 -0.000000127 36 1 -0.000000400 0.000000798 -0.000000078 37 1 0.000001532 -0.000000723 0.000000220 38 1 0.000001179 -0.000000680 0.000000164 39 1 0.000000725 -0.000000871 0.000000117 40 1 -0.000001249 -0.000000304 -0.000000131 41 1 -0.000000795 -0.000000119 -0.000000088 42 1 -0.000000332 0.000001518 -0.000000081 43 1 0.000000551 0.000001657 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000680 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 0.000000071 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.23D-11 DEPred=-2.67D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.35451583D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56755 0.43245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 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-0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 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 0.000011 0.000004 NO Predicted change in Energy=-1.383882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669535 5.269937 7.278483 2 9 0 -1.115086 8.032202 3.889942 3 9 0 3.891415 9.710676 3.949325 4 8 0 3.114481 5.648251 4.846611 5 1 0 3.310388 5.419889 3.916275 6 7 0 5.280783 7.424236 0.936322 7 7 0 4.419054 6.009499 2.463440 8 7 0 4.982851 7.078435 3.075656 9 7 0 2.048235 7.513496 8.466227 10 7 0 -0.476343 9.384203 15.405908 11 6 0 4.621273 6.267861 1.183429 12 6 0 5.485263 7.908083 2.148365 13 6 0 4.947654 7.189125 4.523473 14 6 0 3.542151 6.942827 5.040573 15 6 0 2.431916 8.038000 4.930413 16 6 0 1.069213 7.566263 4.581803 17 6 0 0.118713 8.445178 4.213964 18 6 0 0.358908 9.865679 4.401119 19 6 0 1.646228 10.254509 4.347258 20 6 0 2.669011 9.406421 4.438399 21 6 0 3.080876 7.565702 6.292467 22 6 0 2.302057 6.892514 7.351519 23 6 0 1.021357 5.485243 8.851881 24 6 0 1.322207 6.728953 9.333537 25 6 0 0.937311 7.281652 10.646637 26 6 0 0.399012 6.469716 11.652108 27 6 0 0.031739 7.005738 12.875790 28 6 0 0.204934 8.373567 13.114550 29 6 0 0.748785 9.193462 12.120335 30 6 0 1.110767 8.647284 10.898935 31 6 0 -0.171894 8.933104 14.382051 32 1 0 4.280377 5.596808 0.408741 33 1 0 5.976172 8.836687 2.397687 34 1 0 0.844809 6.509520 4.642390 35 1 0 -0.460540 10.489152 4.752843 36 1 0 3.714599 8.343871 6.705536 37 1 0 0.453284 4.697143 9.323775 38 1 0 0.273927 5.404855 11.488642 39 1 0 -0.383039 6.370452 13.650107 40 1 0 0.883658 10.252690 12.308049 41 1 0 1.533009 9.275201 10.123543 42 1 0 5.318211 8.173765 4.796105 43 1 0 5.597738 6.424149 4.956787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183285 0.000000 3 F 5.978312 5.280706 0.000000 4 O 2.853943 4.948503 4.232263 0.000000 5 H 3.744239 5.139036 4.330074 0.977780 0.000000 6 N 7.609542 7.071113 4.029435 4.810130 4.096338 7 N 5.593876 6.062421 4.023056 2.740788 1.920289 8 N 5.649114 6.225558 2.980474 2.944914 2.500910 9 N 2.566653 5.587311 5.350451 4.209233 5.165102 10 N 9.358793 11.612639 12.265283 11.762232 12.730544 11 C 6.845312 6.583611 4.476143 4.009145 3.147368 12 C 6.916481 6.827379 3.005520 4.243581 3.747892 13 C 4.692486 6.153776 2.793476 2.416450 2.485865 14 C 3.363554 4.919405 2.995629 1.377117 1.907118 15 C 3.709021 3.696463 2.427039 2.486728 2.941886 16 C 3.592434 2.338148 3.600467 2.816383 3.173753 17 C 4.677444 1.340821 3.988082 4.147007 4.407695 18 C 5.578334 2.407405 3.564652 5.057503 5.358297 19 C 5.782611 3.573883 2.344135 4.860322 5.131152 20 C 5.116203 4.063087 1.351309 3.806432 4.071414 21 C 2.869608 4.857555 3.278444 2.401717 3.209902 22 C 1.743036 4.995826 4.694999 2.912522 3.871208 23 C 1.715247 5.972623 7.080012 4.522160 5.440968 24 C 2.544132 6.105045 6.669425 4.951026 5.917198 25 C 3.990941 7.101309 7.712384 6.406900 7.375325 26 C 4.709808 8.061333 9.057238 7.373152 8.331948 27 C 6.084836 9.116705 10.094333 8.707111 9.671471 28 C 6.770321 9.324825 9.968918 9.178868 10.147724 29 C 6.299632 8.518328 8.769780 8.430427 9.386600 30 C 4.982606 7.379616 7.560415 7.045544 8.000746 31 C 8.201849 10.572870 11.223050 10.607315 11.575898 32 H 7.356406 6.867382 5.441594 4.588753 3.643485 33 H 7.422332 7.291088 2.741834 4.934839 4.592061 34 H 3.027495 2.593440 4.473204 2.436165 2.791705 35 H 6.177077 2.685076 4.493459 6.018628 6.373159 36 H 3.736258 5.599157 3.081577 3.328980 4.061161 37 H 2.447566 6.565741 8.114245 5.294485 6.158446 38 H 4.437495 8.159201 9.405722 7.228040 8.158496 39 H 6.783935 9.927644 11.114550 9.500303 10.454303 40 H 7.123339 8.932529 8.899923 9.047125 9.983328 41 H 4.914788 6.885872 6.623646 6.595591 7.520151 42 H 5.282732 6.498344 2.261609 3.352193 3.519842 43 H 4.706725 6.984698 3.837679 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626934 6.153009 0.000000 10 N 15.695696 14.242929 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426477 12 C 1.320973 2.200158 1.341864 7.203072 14.611027 13 C 3.610250 2.432010 1.452469 4.904810 12.355788 14 C 4.483243 2.877790 2.440268 3.780550 11.381950 15 C 4.944240 3.761581 3.296689 3.595038 10.954735 16 C 5.571986 4.258217 4.221732 4.006248 11.083993 17 C 6.199373 5.243071 5.179148 4.761599 11.247020 18 C 6.495407 5.925327 5.559355 4.991162 11.046939 19 C 5.731922 5.409016 4.778857 4.963937 11.294090 20 C 4.797390 4.301418 3.553934 4.493543 11.409645 21 C 5.792054 4.344414 3.768662 2.407137 9.950656 22 C 7.092974 5.399510 5.050171 1.301007 8.877004 23 C 9.195569 7.254748 7.183069 2.305865 7.771760 24 C 9.309509 7.570093 7.258342 1.376535 6.867228 25 C 10.638435 8.983631 8.586469 2.458066 5.391642 26 C 11.814012 10.040128 9.743596 3.736208 4.832338 27 C 13.049081 11.342754 10.980047 4.875276 3.509521 28 C 13.227800 11.695887 11.193089 5.073892 2.595351 29 C 12.196365 10.810371 10.208177 4.226507 3.511739 30 C 10.869155 9.437174 8.868936 2.842954 4.834747 31 C 14.587529 13.102579 12.563669 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182885 33 H 2.148062 3.228302 2.130206 7.348926 14.530951 34 H 5.852308 4.215812 4.461134 4.132546 11.218849 35 H 7.544689 7.008501 6.639010 5.379378 10.710227 36 H 6.048346 4.892947 4.047940 2.562484 9.713020 37 H 10.054410 8.032049 8.076294 3.348298 7.734667 38 H 11.853184 9.949972 9.785355 4.090174 5.634100 39 H 13.958140 12.179159 11.879101 5.838685 3.489160 40 H 12.516031 11.288048 10.588501 4.859940 3.492936 41 H 10.093409 8.813129 8.148614 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149482 43 H 4.155090 2.788909 2.084426 5.108994 12.443492 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615559 1.517726 0.000000 15 C 4.686851 4.132747 2.686098 1.563381 0.000000 16 C 5.084479 5.053707 3.897170 2.591248 1.483585 17 C 5.847897 5.775381 4.999213 3.828873 2.455606 18 C 6.439377 5.931828 5.313708 4.368638 2.813880 19 C 5.895259 5.007897 4.508552 3.878459 2.422868 20 C 4.925111 3.926900 3.180542 2.682216 1.473387 21 C 5.491765 4.803319 2.599232 1.472408 1.580950 22 C 6.619236 6.183606 3.883941 2.623135 2.681558 23 C 8.507470 8.410335 6.087211 4.796356 4.887142 24 C 8.804584 8.387376 6.040888 4.837709 4.725733 25 C 10.205472 9.659032 7.320147 6.190957 5.956603 26 C 11.289884 10.874740 8.486762 7.335909 7.195373 27 C 12.582512 12.067841 9.693351 8.585894 8.363936 28 C 12.895336 12.180137 9.884477 8.852860 8.488353 29 C 11.965418 11.114252 8.908433 7.936705 7.474155 30 C 10.600772 9.810968 7.582509 6.567892 6.143282 31 C 14.292711 13.517291 11.244678 10.247856 9.844516 32 H 1.080122 3.133693 4.462259 4.879612 5.460929 33 H 3.147863 1.079564 2.879458 4.061528 4.428810 34 H 5.126841 5.450683 4.160449 2.760790 2.222188 35 H 7.508984 6.985541 6.339664 5.355440 3.795520 36 H 5.968714 4.908459 2.759576 2.182834 2.211310 37 H 9.279253 9.333673 7.032228 5.738469 5.863271 38 H 11.217915 10.984759 8.575600 7.390822 7.389231 39 H 13.433977 13.003512 10.601035 9.479388 9.313310 40 H 12.393781 11.396978 9.300597 8.416590 7.856937 41 H 9.925075 9.005153 6.882753 5.942491 5.413621 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900787 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723984 4.034377 3.615485 2.644890 22 C 3.105667 4.125773 4.617402 4.556172 3.865314 23 C 4.750421 5.575505 6.279836 6.589991 6.129374 24 C 4.831570 5.532074 5.924166 6.115350 5.739781 25 C 6.072941 6.588108 6.783675 7.001615 6.786431 26 C 7.186153 7.701104 8.006936 8.321120 8.112628 27 C 8.377396 8.781047 8.950216 9.268060 9.160134 28 C 8.614319 8.901291 8.841605 9.081887 9.078218 29 C 7.718803 7.966657 7.758233 7.896325 7.921159 30 C 6.409094 6.761201 6.653675 6.767152 6.689016 31 C 9.972636 10.183934 10.038449 10.283420 10.352342 32 H 5.621812 6.317625 7.038484 6.644158 5.774755 33 H 5.519293 6.145077 6.051960 4.955751 3.927648 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375909 4.345906 3.672896 2.713333 37 H 5.576515 6.345855 7.138292 7.554678 7.138183 38 H 7.280700 7.885974 8.374912 8.740807 8.453099 39 H 9.261379 9.674556 9.915184 10.283327 10.167973 40 H 8.182066 8.328652 7.933769 7.997231 8.113880 41 H 5.817771 6.132886 5.871398 5.859806 5.799016 42 H 4.297554 5.239019 5.254832 4.244339 2.943748 43 H 4.685358 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319302 7.334492 9.050982 9.470190 10.900886 33 H 5.016718 6.466791 8.799943 8.614404 9.790477 34 H 2.972923 3.099941 4.335911 4.720478 6.054397 35 H 4.843410 5.226937 6.636056 6.188702 6.854112 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288757 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890043 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216415 7.363211 43 H 3.069492 4.100685 6.082481 6.126093 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926453 13.246257 13.629277 12.750275 11.375236 33 H 11.061265 12.185209 12.180838 11.044581 9.796901 34 H 7.023992 8.288317 8.698368 7.945592 6.617033 35 H 8.030850 8.852050 8.650820 7.577679 6.605750 36 H 6.242928 7.309316 7.307126 6.232007 4.945361 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725861 9.766372 8.692743 7.427740 43 H 8.476801 9.696866 9.971542 9.082833 7.770737 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088034 5.528106 6.065088 0.000000 35 H 9.758394 8.079761 7.050437 4.189702 0.000000 36 H 8.624437 6.893191 4.890312 3.982098 5.083997 37 H 6.627245 9.743402 9.777977 5.035213 7.434774 38 H 4.584661 11.783578 11.266701 6.958258 8.471157 39 H 2.673483 14.059863 13.158223 9.092080 9.804642 40 H 2.675253 13.221515 11.231832 8.530836 7.677495 41 H 4.599849 10.745045 8.923164 6.177835 5.855965 42 H 11.072859 5.192954 2.573867 4.775423 6.225499 43 H 11.332216 4.806730 3.537308 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284661 0.000000 39 H 8.301330 4.713443 2.456810 0.000000 40 H 6.560942 6.321014 4.954261 4.298536 0.000000 41 H 4.160467 4.771169 4.292826 4.954337 2.479759 42 H 2.499286 7.500281 8.826194 10.684078 8.967523 43 H 3.207751 6.965526 8.488054 10.552080 9.535267 41 42 43 41 H 0.000000 42 H 6.627406 0.000000 43 H 7.165604 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887383062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546548070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000015 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3457 2679. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2871 575. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001240 -0.000000252 0.000000187 2 9 -0.000000266 -0.000001875 0.000000049 3 9 -0.000001129 0.000000705 -0.000000185 4 8 0.000000959 0.000000357 0.000000120 5 1 0.000001070 0.000000408 0.000000115 6 7 -0.000000053 0.000001234 -0.000000035 7 7 0.000000673 0.000000911 0.000000049 8 7 0.000000267 0.000001184 0.000000014 9 7 0.000000029 0.000000064 -0.000000006 10 7 -0.000000838 -0.000000778 -0.000000075 11 6 0.000000519 0.000000935 0.000000023 12 6 -0.000000168 0.000001358 -0.000000090 13 6 0.000000186 0.000001265 -0.000000018 14 6 0.000000305 0.000000608 -0.000000018 15 6 -0.000000265 -0.000000020 -0.000000048 16 6 -0.000000008 -0.000000721 0.000000024 17 6 -0.000000508 -0.000001225 -0.000000033 18 6 -0.000001221 -0.000001093 -0.000000105 19 6 -0.000001441 -0.000000427 -0.000000160 20 6 -0.000000996 0.000000098 -0.000000122 21 6 -0.000000006 0.000000443 -0.000000027 22 6 0.000000373 0.000000092 0.000000053 23 6 0.000001149 -0.000000497 0.000000165 24 6 0.000000470 -0.000000265 0.000000069 25 6 0.000000246 -0.000000392 0.000000038 26 6 0.000000657 -0.000000620 0.000000135 27 6 0.000000401 -0.000000681 0.000000071 28 6 -0.000000335 -0.000000575 0.000000023 29 6 -0.000000770 -0.000000413 -0.000000058 30 6 -0.000000461 -0.000000258 -0.000000031 31 6 -0.000000504 -0.000000782 -0.000000135 32 1 0.000000891 0.000000691 0.000000100 33 1 -0.000000688 0.000001660 -0.000000143 34 1 0.000000518 -0.000000821 0.000000106 35 1 -0.000001524 -0.000001506 -0.000000142 36 1 -0.000000388 0.000000780 -0.000000073 37 1 0.000001538 -0.000000722 0.000000218 38 1 0.000001213 -0.000000674 0.000000176 39 1 0.000000736 -0.000000875 0.000000104 40 1 -0.000001295 -0.000000319 -0.000000166 41 1 -0.000000811 -0.000000122 -0.000000096 42 1 -0.000000333 0.000001479 -0.000000092 43 1 0.000000566 0.000001645 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000680 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 0.000000064 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 9.09D-13 DEPred=-1.38D-11 R=-6.57D-02 Trust test=-6.57D-02 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.79271736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72706 0.27294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.326055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669594 5.269914 7.278502 2 9 0 -1.115089 8.032197 3.890007 3 9 0 3.891413 9.710673 3.949320 4 8 0 3.114494 5.648245 4.846609 5 1 0 3.310387 5.419890 3.916269 6 7 0 5.280754 7.424252 0.936303 7 7 0 4.419027 6.009513 2.463420 8 7 0 4.982842 7.078440 3.075637 9 7 0 2.048255 7.513488 8.466229 10 7 0 -0.476412 9.384232 15.405867 11 6 0 4.621235 6.267882 1.183409 12 6 0 5.485253 7.908088 2.148347 13 6 0 4.947661 7.189121 4.523456 14 6 0 3.542164 6.942821 5.040570 15 6 0 2.431928 8.037995 4.930428 16 6 0 1.069220 7.566258 4.581837 17 6 0 0.118715 8.445173 4.214012 18 6 0 0.358912 9.865673 4.401163 19 6 0 1.646231 10.254503 4.347286 20 6 0 2.669016 9.406417 4.438412 21 6 0 3.080903 7.565692 6.292471 22 6 0 2.302092 6.892501 7.351527 23 6 0 1.021406 5.485223 8.851895 24 6 0 1.322233 6.728943 9.333541 25 6 0 0.937318 7.281649 10.646633 26 6 0 0.398983 6.469725 11.652094 27 6 0 0.031691 7.005754 12.875766 28 6 0 0.204904 8.373581 13.114528 29 6 0 0.748791 9.193465 12.120324 30 6 0 1.110792 8.647279 10.898933 31 6 0 -0.171946 8.933127 14.382018 32 1 0 4.280323 5.596838 0.408721 33 1 0 5.976175 8.836686 2.397669 34 1 0 0.844817 6.509515 4.642428 35 1 0 -0.460531 10.489146 4.752900 36 1 0 3.714632 8.343858 6.705537 37 1 0 0.453344 4.697117 9.323793 38 1 0 0.273879 5.404866 11.488626 39 1 0 -0.383118 6.370477 13.650074 40 1 0 0.883679 10.252690 12.308039 41 1 0 1.533061 9.275187 10.123550 42 1 0 5.318222 8.173760 4.796090 43 1 0 5.597750 6.424143 4.956759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183297 0.000000 3 F 5.978317 5.280706 0.000000 4 O 2.853940 4.948503 4.232263 0.000000 5 H 3.744236 5.139034 4.330070 0.977780 0.000000 6 N 7.609542 7.071122 4.029424 4.810133 4.096341 7 N 5.593872 6.062412 4.023040 2.740786 1.920288 8 N 5.649110 6.225561 2.980468 2.944915 2.500911 9 N 2.566653 5.587273 5.350451 4.209234 5.165102 10 N 9.358794 11.612534 12.265274 11.762233 12.730543 11 C 6.845311 6.583608 4.476127 4.009146 3.147370 12 C 6.916481 6.827393 3.005518 4.243584 3.747896 13 C 4.692479 6.153777 2.793477 2.416450 2.485865 14 C 3.363551 4.919405 2.995631 1.377116 1.907117 15 C 3.709026 3.696463 2.427039 2.486730 2.941885 16 C 3.592443 2.338148 3.600467 2.816384 3.173752 17 C 4.677456 1.340821 3.988082 4.147008 4.407693 18 C 5.578348 2.407405 3.564653 5.057505 5.358295 19 C 5.782621 3.573882 2.344135 4.860322 5.131148 20 C 5.116211 4.063087 1.351309 3.806432 4.071411 21 C 2.869608 4.857552 3.278449 2.401718 3.209902 22 C 1.743036 4.995814 4.695003 2.912522 3.871207 23 C 1.715247 5.972606 7.080015 4.522158 5.440966 24 C 2.544133 6.105004 6.669426 4.951027 5.917197 25 C 3.990941 7.101246 7.712382 6.406901 7.375324 26 C 4.709809 8.061249 9.057237 7.373157 8.331952 27 C 6.084837 9.116609 10.094329 8.707116 9.671474 28 C 6.770322 9.324737 9.968912 9.178869 10.147723 29 C 6.299633 8.518258 8.769771 8.430425 9.386595 30 C 4.982607 7.379561 7.560409 7.045541 8.000741 31 C 8.201850 10.572772 11.223042 10.607316 11.575897 32 H 7.356404 6.867372 5.441574 4.588753 3.643485 33 H 7.422333 7.291111 2.741844 4.934843 4.592066 34 H 3.027500 2.593440 4.473204 2.436166 2.791706 35 H 6.177094 2.685075 4.493459 6.018630 6.373157 36 H 3.736255 5.599156 3.081586 3.328980 4.061160 37 H 2.447565 6.565727 8.114248 5.294482 6.158442 38 H 4.437496 8.159112 9.405725 7.228050 8.158505 39 H 6.783936 9.927538 11.114546 9.500310 10.454308 40 H 7.123340 8.932465 8.899912 9.047121 9.983321 41 H 4.914789 6.885839 6.623638 6.595585 7.520143 42 H 5.282724 6.498347 2.261616 3.352193 3.519842 43 H 4.706713 6.984698 3.837681 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626931 6.153012 0.000000 10 N 15.695693 14.242927 13.680450 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426470 12 C 1.320972 2.200158 1.341865 7.203076 14.611033 13 C 3.610250 2.432011 1.452469 4.904817 12.355807 14 C 4.483244 2.877786 2.440268 3.780551 11.381952 15 C 4.944242 3.761572 3.296689 3.595025 10.954708 16 C 5.571992 4.258209 4.221734 4.006220 11.083937 17 C 6.199379 5.243061 5.179149 4.761566 11.246939 18 C 6.495408 5.925314 5.559354 4.991134 11.046858 19 C 5.731918 5.409000 4.778854 4.963918 11.294034 20 C 4.797386 4.301404 3.553930 4.493533 11.409614 21 C 5.792054 4.344410 3.768661 2.407138 9.950657 22 C 7.092975 5.399507 5.050171 1.301007 8.877004 23 C 9.195568 7.254745 7.183068 2.305865 7.771762 24 C 9.309509 7.570091 7.258345 1.376535 6.867229 25 C 10.638434 8.983629 8.586474 2.458066 5.391642 26 C 11.814016 10.040133 9.743608 3.736211 4.832338 27 C 13.049084 11.342758 10.980060 4.875278 3.509521 28 C 13.227798 11.695885 11.193096 5.073892 2.595351 29 C 12.196357 10.810364 10.208177 4.226504 3.511739 30 C 10.869148 9.437166 8.868933 2.842950 4.834747 31 C 14.587526 13.102577 12.563676 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182870 33 H 2.148062 3.228302 2.130206 7.348934 14.530964 34 H 5.852319 4.215809 4.461139 4.132515 11.218791 35 H 7.544689 7.008488 6.639009 5.379346 10.710127 36 H 6.048345 4.892943 4.047939 2.562492 9.713031 37 H 10.054409 8.032044 8.076292 3.348298 7.734670 38 H 11.853195 9.949984 9.785375 4.090181 5.634099 39 H 13.958146 12.179166 11.879118 5.838689 3.489160 40 H 12.516019 11.288036 10.588496 4.859935 3.492937 41 H 10.093397 8.813115 8.148604 2.472998 5.652677 42 H 3.932063 3.306639 2.066921 4.959695 12.149502 43 H 4.155090 2.788914 2.084426 5.109009 12.443530 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615562 1.517726 0.000000 15 C 4.686845 4.132752 2.686098 1.563382 0.000000 16 C 5.084476 5.053718 3.897171 2.591247 1.483586 17 C 5.847891 5.775392 4.999214 3.828873 2.455606 18 C 6.439367 5.931837 5.313709 4.368639 2.813881 19 C 5.895245 5.007902 4.508552 3.878459 2.422867 20 C 4.925099 3.926903 3.180543 2.682217 1.473387 21 C 5.491762 4.803321 2.599231 1.472408 1.580949 22 C 6.619234 6.183609 3.883942 2.623134 2.681555 23 C 8.507468 8.410337 6.087211 4.796354 4.887138 24 C 8.804581 8.387380 6.040895 4.837710 4.725722 25 C 10.205468 9.659037 7.320157 6.190958 5.956586 26 C 11.289886 10.874752 8.486783 7.335915 7.195355 27 C 12.582511 12.067853 9.693373 8.585900 8.363914 28 C 12.895330 12.180143 9.884493 8.852862 8.488329 29 C 11.965407 11.114252 8.908440 7.936702 7.474133 30 C 10.600762 9.810967 7.582512 6.567889 6.143263 31 C 14.292705 13.517297 11.244696 10.247858 9.844490 32 H 1.080122 3.133693 4.462259 4.879609 5.460920 33 H 3.147863 1.079564 2.879458 4.061534 4.428821 34 H 5.126844 5.450696 4.160451 2.760789 2.222188 35 H 7.508973 6.985549 6.339665 5.355441 3.795521 36 H 5.968711 4.908460 2.759575 2.182834 2.211310 37 H 9.279249 9.333674 7.032226 5.738466 5.863268 38 H 11.217923 10.984778 8.575628 7.390833 7.389215 39 H 13.433979 13.003528 10.601062 9.479397 9.313287 40 H 12.393765 11.396973 9.300599 8.416584 7.856914 41 H 9.925060 9.005145 6.882747 5.942483 5.413605 42 H 4.143625 2.666275 1.086811 2.174710 2.892606 43 H 3.900791 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640670 3.723982 4.034377 3.615486 2.644892 22 C 3.105657 4.125764 4.617396 4.556169 3.865314 23 C 4.750409 5.575492 6.279829 6.589988 6.129373 24 C 4.831543 5.532042 5.924139 6.115333 5.739772 25 C 6.072903 6.588059 6.783629 7.001585 6.786415 26 C 7.186107 7.701040 8.006876 8.321082 8.112609 27 C 8.377345 8.780973 8.950146 9.268014 9.160110 28 C 8.614269 8.901221 8.841537 9.081840 9.078193 29 C 7.718761 7.966600 7.758178 7.896286 7.921136 30 C 6.409059 6.761157 6.653632 6.767123 6.688998 31 C 9.972582 10.183857 10.038372 10.283368 10.352313 32 H 5.621805 6.317613 7.038467 6.644139 5.774739 33 H 5.519310 6.145097 6.051979 4.955767 3.927661 34 H 1.082004 2.111288 3.399722 3.841134 3.429485 35 H 3.303434 2.191747 1.088083 2.158246 3.326451 36 H 3.480369 4.375909 4.345908 3.672901 2.713338 37 H 5.576506 6.345846 7.138289 7.554677 7.138183 38 H 7.280654 7.885909 8.374853 8.740771 8.453083 39 H 9.261323 9.674475 9.915107 10.283277 10.167948 40 H 8.182026 8.328600 7.933716 7.997192 8.113855 41 H 5.817746 6.132857 5.871372 5.859786 5.799001 42 H 4.297555 5.239022 5.254835 4.244342 2.943751 43 H 4.685357 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721804 3.032782 2.509038 1.399992 27 C 7.276744 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213379 4.271899 2.796292 29 C 6.484772 5.518025 4.950556 3.764155 2.421228 30 C 5.125491 4.133101 3.767884 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319297 7.334487 9.050978 9.470184 10.900877 33 H 5.016722 6.466796 8.799947 8.614411 9.790486 34 H 2.972917 3.099927 4.335894 4.720447 6.054356 35 H 4.843410 5.226931 6.636049 6.188672 6.854058 36 H 1.085254 2.125796 4.475725 3.903579 4.937002 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288766 4.841724 2.741825 2.737995 2.161347 39 H 8.219629 6.866916 5.077290 4.655015 3.405061 40 H 6.945129 6.153843 5.890046 4.632145 3.404443 41 H 4.471616 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216421 7.363222 43 H 3.069492 4.100688 6.082482 6.126106 7.404702 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926448 13.246250 13.629265 12.750259 11.375222 33 H 11.061282 12.185225 12.180849 11.044585 9.796903 34 H 7.023943 8.288262 8.698316 7.945549 6.616996 35 H 8.030778 8.851964 8.650737 7.577612 6.605699 36 H 6.242942 7.309330 7.307136 6.232011 4.945363 37 H 2.926786 4.257242 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608568 9.725884 9.766389 8.692750 7.427744 43 H 8.476837 9.696905 9.971574 9.082853 7.770750 31 32 33 34 35 31 C 0.000000 32 H 15.040165 0.000000 33 H 13.469718 4.162744 0.000000 34 H 10.087979 5.528106 6.065105 0.000000 35 H 9.758299 8.079744 7.050455 4.189702 0.000000 36 H 8.624447 6.893187 4.890315 3.982094 5.083999 37 H 6.627248 9.743397 9.777979 5.035198 7.434772 38 H 4.584660 11.783579 11.266723 6.958207 8.471085 39 H 2.673483 14.059859 13.158244 9.092021 9.804547 40 H 2.675253 13.221495 11.231831 8.530796 7.677431 41 H 4.599849 10.745027 8.923159 6.177809 5.855936 42 H 11.072877 5.192954 2.573868 4.775424 6.225501 43 H 11.332251 4.806735 3.537302 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584405 2.284648 0.000000 39 H 8.301347 4.713439 2.456808 0.000000 40 H 6.560942 6.321021 4.954261 4.298536 0.000000 41 H 4.160461 4.771176 4.292827 4.954337 2.479759 42 H 2.499285 7.500279 8.826223 10.684106 8.967525 43 H 3.207751 6.965524 8.488098 10.552127 9.535280 41 42 43 41 H 0.000000 42 H 6.627399 0.000000 43 H 7.165604 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237907 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9900481568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9559646304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000062 -0.000038 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2545 1385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2932 1789. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001135 -0.000000264 0.000000214 2 9 -0.000000380 -0.000001955 0.000000016 3 9 -0.000001190 0.000000612 -0.000000135 4 8 0.000000916 0.000000269 -0.000000111 5 1 0.000000989 0.000000373 0.000000186 6 7 0.000000172 0.000001192 -0.000000177 7 7 0.000000776 0.000000815 0.000000108 8 7 0.000000267 0.000001171 -0.000000143 9 7 0.000000022 0.000000035 0.000000106 10 7 -0.000000755 -0.000000809 -0.000000063 11 6 0.000000409 0.000000932 0.000000184 12 6 -0.000000382 0.000001465 0.000000067 13 6 0.000000093 0.000001248 -0.000000035 14 6 0.000000463 0.000001119 0.000000091 15 6 -0.000000523 -0.000000375 -0.000000273 16 6 -0.000000049 -0.000000611 -0.000000062 17 6 -0.000000341 -0.000001152 -0.000000012 18 6 -0.000001323 -0.000001368 -0.000000112 19 6 -0.000001374 -0.000000067 -0.000000218 20 6 -0.000000723 -0.000000040 -0.000000026 21 6 0.000000051 0.000000345 0.000000341 22 6 0.000000449 0.000000083 -0.000000093 23 6 0.000001082 -0.000000352 0.000000125 24 6 0.000000538 -0.000000270 0.000000082 25 6 0.000000201 -0.000000352 0.000000078 26 6 0.000000707 -0.000000587 -0.000000017 27 6 0.000000391 -0.000000592 0.000000170 28 6 -0.000000264 -0.000000698 -0.000000119 29 6 -0.000000773 -0.000000355 -0.000000026 30 6 -0.000000522 -0.000000420 -0.000000114 31 6 -0.000000612 -0.000000705 0.000000025 32 1 0.000000961 0.000000658 0.000000066 33 1 -0.000000734 0.000001698 -0.000000151 34 1 0.000000535 -0.000000828 0.000000067 35 1 -0.000001505 -0.000001457 -0.000000120 36 1 -0.000000372 0.000000840 -0.000000092 37 1 0.000001521 -0.000000753 0.000000243 38 1 0.000001250 -0.000000718 0.000000164 39 1 0.000000772 -0.000000889 0.000000152 40 1 -0.000001291 -0.000000307 -0.000000151 41 1 -0.000000814 -0.000000102 -0.000000128 42 1 -0.000000380 0.000001537 -0.000000104 43 1 0.000000608 0.000001636 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000690 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 0.000000074 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 4.41D-11 DEPred=-2.33D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.64296709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29053 0.70947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.278506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669585 5.269908 7.278508 2 9 0 -1.115071 8.032214 3.889977 3 9 0 3.891443 9.710664 3.949356 4 8 0 3.114483 5.648239 4.846607 5 1 0 3.310362 5.419892 3.916262 6 7 0 5.280748 7.424266 0.936307 7 7 0 4.418995 6.009528 2.463410 8 7 0 4.982835 7.078436 3.075638 9 7 0 2.048255 7.513482 8.466233 10 7 0 -0.476419 9.384238 15.405866 11 6 0 4.621204 6.267908 1.183401 12 6 0 5.485260 7.908084 2.148356 13 6 0 4.947662 7.189102 4.523458 14 6 0 3.542165 6.942811 5.040574 15 6 0 2.431934 8.037992 4.930434 16 6 0 1.069227 7.566263 4.581831 17 6 0 0.118732 8.445184 4.213993 18 6 0 0.358936 9.865682 4.401144 19 6 0 1.646258 10.254508 4.347282 20 6 0 2.669036 9.406413 4.438423 21 6 0 3.080906 7.565680 6.292477 22 6 0 2.302090 6.892492 7.351532 23 6 0 1.021397 5.485222 8.851901 24 6 0 1.322231 6.728940 9.333546 25 6 0 0.937317 7.281648 10.646636 26 6 0 0.399034 6.469714 11.652118 27 6 0 0.031741 7.005745 12.875789 28 6 0 0.204899 8.373583 13.114528 29 6 0 0.748734 9.193476 12.120304 30 6 0 1.110738 8.647289 10.898915 31 6 0 -0.171952 8.933130 14.382018 32 1 0 4.280277 5.596881 0.408705 33 1 0 5.976201 8.836670 2.397688 34 1 0 0.844816 6.509522 4.642425 35 1 0 -0.460508 10.489161 4.752868 36 1 0 3.714638 8.343843 6.705544 37 1 0 0.453329 4.697120 9.323798 38 1 0 0.273978 5.404847 11.488667 39 1 0 -0.383025 6.370461 13.650114 40 1 0 0.883580 10.252710 12.308003 41 1 0 1.532967 9.275204 10.123515 42 1 0 5.318234 8.173734 4.796100 43 1 0 5.597745 6.424112 4.956749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183318 0.000000 3 F 5.978312 5.280711 0.000000 4 O 2.853946 4.948495 4.232259 0.000000 5 H 3.744241 5.139006 4.330067 0.977780 0.000000 6 N 7.609551 7.071088 4.029423 4.810138 4.096348 7 N 5.593877 6.062363 4.023027 2.740786 1.920291 8 N 5.649116 6.225536 2.980460 2.944916 2.500916 9 N 2.566653 5.587292 5.350433 4.209236 5.165102 10 N 9.358792 11.612560 12.265252 11.762237 12.730544 11 C 6.845318 6.583554 4.476117 4.009149 3.147374 12 C 6.916488 6.827373 3.005519 4.243588 3.747903 13 C 4.692482 6.153769 2.793469 2.416449 2.485869 14 C 3.363555 4.919402 2.995624 1.377117 1.907117 15 C 3.709031 3.696462 2.427038 2.486728 2.941875 16 C 3.592456 2.338147 3.600470 2.816379 3.173733 17 C 4.677475 1.340821 3.988085 4.147001 4.407668 18 C 5.578365 2.407404 3.564653 5.057499 5.358272 19 C 5.782635 3.573885 2.344135 4.860321 5.131134 20 C 5.116215 4.063088 1.351309 3.806429 4.071401 21 C 2.869609 4.857560 3.278436 2.401718 3.209900 22 C 1.743036 4.995830 4.694990 2.912524 3.871207 23 C 1.715247 5.972634 7.080005 4.522163 5.440971 24 C 2.544132 6.105031 6.669410 4.951030 5.917199 25 C 3.990941 7.101274 7.712363 6.406904 7.375326 26 C 4.709809 8.061312 9.057219 7.373158 8.331952 27 C 6.084836 9.116668 10.094311 8.707117 9.671475 28 C 6.770320 9.324762 9.968891 9.178872 10.147724 29 C 6.299631 8.518250 8.769749 8.430430 9.386597 30 C 4.982605 7.379549 7.560387 7.045546 8.000743 31 C 8.201848 10.572798 11.223020 10.607320 11.575898 32 H 7.356412 6.867305 5.441563 4.588756 3.643489 33 H 7.422340 7.291105 2.741852 4.934848 4.592073 34 H 3.027510 2.593439 4.473208 2.436162 2.791689 35 H 6.177115 2.685074 4.493458 6.018626 6.373136 36 H 3.736255 5.599162 3.081563 3.328980 4.061161 37 H 2.447566 6.565755 8.114240 5.294489 6.158449 38 H 4.437495 8.159203 9.405707 7.228047 8.158503 39 H 6.783936 9.927617 11.114528 9.500310 10.454309 40 H 7.123338 8.932433 8.899890 9.047127 9.983322 41 H 4.914787 6.885792 6.623615 6.595591 7.520144 42 H 5.282725 6.498346 2.261606 3.352192 3.519845 43 H 4.706717 6.984690 3.837673 2.603978 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626928 6.153011 0.000000 10 N 15.695688 14.242925 13.680450 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823757 15.426464 12 C 1.320973 2.200158 1.341864 7.203075 14.611031 13 C 3.610250 2.432011 1.452469 4.904820 12.355812 14 C 4.483245 2.877781 2.440266 3.780552 11.381953 15 C 4.944234 3.761553 3.296682 3.595024 10.954706 16 C 5.571976 4.258177 4.221720 4.006228 11.083943 17 C 6.199347 5.243016 5.179126 4.761583 11.246957 18 C 6.495371 5.925269 5.559330 4.991151 11.046878 19 C 5.731888 5.408964 4.778834 4.963928 11.294043 20 C 4.797371 4.301379 3.553917 4.493530 11.409609 21 C 5.792052 4.344404 3.768659 2.407137 9.950657 22 C 7.092975 5.399504 5.050172 1.301007 8.877004 23 C 9.195575 7.254749 7.183072 2.305865 7.771759 24 C 9.309509 7.570090 7.258345 1.376535 6.867228 25 C 10.638432 8.983628 8.586474 2.458066 5.391641 26 C 11.814013 10.040130 9.743602 3.736207 4.832338 27 C 13.049080 11.342755 10.980054 4.875276 3.509521 28 C 13.227794 11.695883 11.193096 5.073892 2.595351 29 C 12.196354 10.810363 10.208183 4.226508 3.511738 30 C 10.869146 9.437165 8.868940 2.842955 4.834746 31 C 14.587521 13.102575 12.563676 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577822 16.182863 33 H 2.148063 3.228302 2.130207 7.348934 14.530961 34 H 5.852313 4.215787 4.461131 4.132518 11.218793 35 H 7.544650 7.008443 6.638985 5.379371 10.710157 36 H 6.048340 4.892938 4.047937 2.562491 9.713032 37 H 10.054418 8.032052 8.076299 3.348298 7.734665 38 H 11.853189 9.949978 9.785361 4.090171 5.634101 39 H 13.958142 12.179163 11.879109 5.838684 3.489160 40 H 12.516016 11.288036 10.588507 4.859942 3.492935 41 H 10.093396 8.813115 8.148617 2.473008 5.652676 42 H 3.932062 3.306638 2.066921 4.959695 12.149505 43 H 4.155088 2.788919 2.084427 5.109020 12.443546 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061725 3.615564 1.517726 0.000000 15 C 4.686828 4.132751 2.686099 1.563382 0.000000 16 C 5.084446 5.053710 3.897167 2.591246 1.483584 17 C 5.847843 5.775375 4.999207 3.828870 2.455605 18 C 6.439315 5.931816 5.313704 4.368637 2.813880 19 C 5.895203 5.007885 4.508550 3.878460 2.422870 20 C 4.925073 3.926896 3.180540 2.682214 1.473387 21 C 5.491756 4.803321 2.599234 1.472408 1.580950 22 C 6.619232 6.183610 3.883945 2.623136 2.681556 23 C 8.507473 8.410342 6.087214 4.796357 4.887141 24 C 8.804580 8.387380 6.040898 4.837711 4.725722 25 C 10.205465 9.659036 7.320161 6.190959 5.956585 26 C 11.289884 10.874745 8.486773 7.335911 7.195360 27 C 12.582509 12.067846 9.693366 8.585897 8.363919 28 C 12.895325 12.180141 9.884497 8.852863 8.488328 29 C 11.965401 11.114255 8.908456 7.936707 7.474125 30 C 10.600756 9.810971 7.582529 6.567894 6.143254 31 C 14.292699 13.517295 11.244701 10.247859 9.844488 32 H 1.080122 3.133693 4.462259 4.879605 5.460899 33 H 3.147863 1.079565 2.879457 4.061537 4.428828 34 H 5.126825 5.450695 4.160448 2.760789 2.222187 35 H 7.508919 6.985527 6.339662 5.355442 3.795521 36 H 5.968704 4.908457 2.759579 2.182833 2.211309 37 H 9.279258 9.333681 7.032231 5.738470 5.863272 38 H 11.217921 10.984765 8.575606 7.390823 7.389225 39 H 13.433977 13.003518 10.601049 9.479392 9.313295 40 H 12.393758 11.396980 9.300624 8.416592 7.856901 41 H 9.925053 9.005154 6.882776 5.942492 5.413587 42 H 4.143623 2.666274 1.086811 2.174709 2.892611 43 H 3.900793 3.178349 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452769 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640674 3.723989 4.034386 3.615493 2.644891 22 C 3.105666 4.125779 4.617412 4.556181 3.865313 23 C 4.750423 5.575515 6.279850 6.590002 6.129375 24 C 4.831554 5.532063 5.924160 6.115345 5.739771 25 C 6.072913 6.588080 6.783652 7.001597 6.786412 26 C 7.186134 7.701087 8.006923 8.321109 8.112613 27 C 8.377368 8.781017 8.950190 9.268040 9.160113 28 C 8.614276 8.901240 8.841558 9.081850 9.078189 29 C 7.718751 7.966593 7.758172 7.896279 7.921124 30 C 6.409047 6.761146 6.653624 6.767114 6.688984 31 C 9.972588 10.183876 10.038393 10.283378 10.352309 32 H 5.621769 6.317555 7.038405 6.644090 5.774709 33 H 5.519312 6.145093 6.051972 4.955763 3.927665 34 H 1.082004 2.111288 3.399721 3.841138 3.429486 35 H 3.303434 2.191745 1.088083 2.158245 3.326449 36 H 3.480371 4.375915 4.345916 3.672906 2.713332 37 H 5.576519 6.345868 7.138310 7.554691 7.138185 38 H 7.280695 7.885976 8.374917 8.740809 8.453092 39 H 9.261357 9.674534 9.915166 10.283311 10.167956 40 H 8.182004 8.328574 7.933691 7.997172 8.113837 41 H 5.817714 6.132817 5.871332 5.859756 5.798977 42 H 4.297556 5.239022 5.254837 4.244345 2.943753 43 H 4.685354 5.886934 6.292711 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032784 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796291 29 C 6.484776 5.518028 4.950551 3.764155 2.421228 30 C 5.125496 4.133105 3.767879 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319290 7.334485 9.050984 9.470183 10.900874 33 H 5.016725 6.466799 8.799952 8.614412 9.790485 34 H 2.972918 3.099931 4.335903 4.720453 6.054361 35 H 4.843423 5.226952 6.636077 6.188701 6.854090 36 H 1.085254 2.125796 4.475724 3.903578 4.937001 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288754 4.841716 2.741830 2.737992 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890041 4.632145 3.404443 41 H 4.471626 3.735339 4.030220 2.674308 2.145395 42 H 2.759440 4.155591 6.491565 6.216421 7.363222 43 H 3.069499 4.100695 6.082489 6.126115 7.404713 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246250 13.629259 12.750249 11.375212 33 H 11.061272 12.185217 12.180848 11.044591 9.796911 34 H 7.023966 8.288282 8.698319 7.945535 6.616980 35 H 8.030841 8.852025 8.650768 7.577611 6.605694 36 H 6.242930 7.309321 7.307136 6.232022 4.945375 37 H 2.926791 4.257244 5.286561 5.303294 4.303139 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608553 9.725872 9.766391 8.692766 7.427761 43 H 8.476829 9.696901 9.971589 9.082885 7.770783 31 32 33 34 35 31 C 0.000000 32 H 15.040159 0.000000 33 H 13.469717 4.162744 0.000000 34 H 10.087981 5.528082 6.065111 0.000000 35 H 9.758331 8.079678 7.050448 4.189700 0.000000 36 H 8.624448 6.893179 4.890314 3.982094 5.084011 37 H 6.627242 9.743407 9.777985 5.035208 7.434799 38 H 4.584661 11.783584 11.266705 6.958246 8.471169 39 H 2.673483 14.059861 13.158231 9.092051 9.804625 40 H 2.675253 13.221482 11.231843 8.530770 7.677404 41 H 4.599849 10.745013 8.923175 6.177775 5.855893 42 H 11.072879 5.192952 2.573866 4.775425 6.225506 43 H 11.332267 4.806739 3.537296 4.764077 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284666 0.000000 39 H 8.301333 4.713445 2.456810 0.000000 40 H 6.560961 6.321010 4.954261 4.298536 0.000000 41 H 4.160487 4.771165 4.292826 4.954337 2.479760 42 H 2.499286 7.500280 8.826194 10.684087 8.967552 43 H 3.207762 6.965532 8.488070 10.552112 9.535326 41 42 43 41 H 0.000000 42 H 6.627430 0.000000 43 H 7.165655 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237912 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9902562143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9561726653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000025 0.000023 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3124 3033. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2548 1766. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001211 -0.000000219 0.000000079 2 9 -0.000000188 -0.000001790 0.000000018 3 9 -0.000001088 0.000000760 -0.000000215 4 8 0.000001037 0.000000370 0.000000232 5 1 0.000001120 0.000000456 0.000000216 6 7 -0.000000193 0.000001386 0.000000044 7 7 0.000000680 0.000000830 -0.000000092 8 7 0.000000363 0.000001391 0.000000238 9 7 0.000000160 0.000000041 -0.000000061 10 7 -0.000000797 -0.000000833 -0.000000026 11 6 0.000000839 0.000000712 0.000000043 12 6 -0.000000326 0.000001313 -0.000000356 13 6 0.000000146 0.000001357 -0.000000109 14 6 -0.000000046 0.000000190 0.000000071 15 6 0.000000288 0.000000342 -0.000000082 16 6 -0.000000155 -0.000000706 0.000000145 17 6 -0.000000601 -0.000001577 0.000000061 18 6 -0.000001069 -0.000000628 -0.000000120 19 6 -0.000001457 -0.000000746 -0.000000102 20 6 -0.000001331 0.000000100 -0.000000107 21 6 0.000000014 0.000000453 -0.000000272 22 6 0.000000243 0.000000209 0.000000128 23 6 0.000001115 -0.000000539 0.000000082 24 6 0.000000460 -0.000000297 0.000000108 25 6 0.000000202 -0.000000443 -0.000000011 26 6 0.000000633 -0.000000639 0.000000185 27 6 0.000000415 -0.000000819 0.000000012 28 6 -0.000000326 -0.000000568 0.000000097 29 6 -0.000000702 -0.000000373 -0.000000144 30 6 -0.000000472 -0.000000161 0.000000015 31 6 -0.000000520 -0.000000704 -0.000000190 32 1 0.000000900 0.000000684 0.000000128 33 1 -0.000000694 0.000001627 -0.000000097 34 1 0.000000537 -0.000000807 0.000000041 35 1 -0.000001580 -0.000001550 -0.000000166 36 1 -0.000000452 0.000000739 -0.000000069 37 1 0.000001578 -0.000000690 0.000000212 38 1 0.000001174 -0.000000628 0.000000204 39 1 0.000000725 -0.000000877 0.000000085 40 1 -0.000001254 -0.000000330 -0.000000152 41 1 -0.000000813 -0.000000132 -0.000000064 42 1 -0.000000272 0.000001455 -0.000000048 43 1 0.000000497 0.000001637 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000691 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 0.000000076 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -5.09D-11 DEPred=-2.28D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.22874176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50318 0.49682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 -0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 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0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.909716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669551 5.269930 7.278488 2 9 0 -1.115087 8.032206 3.889965 3 9 0 3.891416 9.710674 3.949324 4 8 0 3.114484 5.648249 4.846610 5 1 0 3.310386 5.419889 3.916272 6 7 0 5.280772 7.424240 0.936315 7 7 0 4.419045 6.009502 2.463433 8 7 0 4.982848 7.078435 3.075649 9 7 0 2.048242 7.513492 8.466228 10 7 0 -0.476369 9.384213 15.405893 11 6 0 4.621259 6.267867 1.183422 12 6 0 5.485259 7.908083 2.148359 13 6 0 4.947657 7.189122 4.523467 14 6 0 3.542156 6.942824 5.040572 15 6 0 2.431921 8.037998 4.930417 16 6 0 1.069216 7.566262 4.581813 17 6 0 0.118715 8.445180 4.213982 18 6 0 0.358913 9.865680 4.401139 19 6 0 1.646232 10.254509 4.347272 20 6 0 2.669015 9.406419 4.438405 21 6 0 3.080885 7.565698 6.292468 22 6 0 2.302068 6.892509 7.351521 23 6 0 1.021370 5.485237 8.851885 24 6 0 1.322216 6.728950 9.333538 25 6 0 0.937314 7.281651 10.646635 26 6 0 0.399011 6.469717 11.652106 27 6 0 0.031731 7.005742 12.875785 28 6 0 0.204923 8.373572 13.114541 29 6 0 0.748778 9.193464 12.120328 30 6 0 1.110767 8.647284 10.898931 31 6 0 -0.171914 8.933112 14.382039 32 1 0 4.280358 5.596818 0.408734 33 1 0 5.976173 8.836685 2.397681 34 1 0 0.844812 6.509520 4.642399 35 1 0 -0.460533 10.489153 4.752869 36 1 0 3.714610 8.343865 6.705536 37 1 0 0.453299 4.697136 9.323780 38 1 0 0.273928 5.404855 11.488642 39 1 0 -0.383051 6.370457 13.650101 40 1 0 0.883650 10.252693 12.308039 41 1 0 1.533012 9.275199 10.123539 42 1 0 5.318215 8.173761 4.796100 43 1 0 5.597742 6.424145 4.956777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183287 0.000000 3 F 5.978314 5.280706 0.000000 4 O 2.853943 4.948504 4.232263 0.000000 5 H 3.744238 5.139037 4.330073 0.977780 0.000000 6 N 7.609542 7.071116 4.029431 4.810130 4.096339 7 N 5.593875 6.062420 4.023051 2.740787 1.920289 8 N 5.649114 6.225560 2.980472 2.944914 2.500911 9 N 2.566653 5.587297 5.350451 4.209233 5.165102 10 N 9.358793 11.612599 12.265280 11.762232 12.730544 11 C 6.845312 6.583611 4.476137 4.009145 3.147369 12 C 6.916481 6.827383 3.005519 4.243582 3.747893 13 C 4.692485 6.153777 2.793476 2.416450 2.485865 14 C 3.363554 4.919406 2.995630 1.377117 1.907118 15 C 3.709022 3.696463 2.427039 2.486728 2.941885 16 C 3.592437 2.338148 3.600467 2.816384 3.173752 17 C 4.677446 1.340821 3.988082 4.147008 4.407695 18 C 5.578336 2.407405 3.564652 5.057504 5.358297 19 C 5.782612 3.573883 2.344135 4.860322 5.131151 20 C 5.116205 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857554 3.278446 2.401717 3.209902 22 C 1.743036 4.995821 4.695000 2.912522 3.871208 23 C 1.715247 5.972616 7.080013 4.522159 5.440968 24 C 2.544133 6.105031 6.669425 4.951027 5.917197 25 C 3.990941 7.101286 7.712383 6.406900 7.375325 26 C 4.709809 8.061308 9.057238 7.373153 8.331949 27 C 6.084836 9.116675 10.094332 8.707112 9.671472 28 C 6.770321 9.324793 9.968916 9.178868 10.147724 29 C 6.299632 8.518297 8.769777 8.430427 9.386598 30 C 4.982606 7.379590 7.560413 7.045543 8.000745 31 C 8.201849 10.572833 11.223047 10.607315 11.575898 32 H 7.356405 6.867381 5.441587 4.588753 3.643484 33 H 7.422332 7.291095 2.741836 4.934840 4.592063 34 H 3.027498 2.593440 4.473203 2.436166 2.791704 35 H 6.177078 2.685076 4.493459 6.018628 6.373159 36 H 3.736257 5.599155 3.081580 3.328980 4.061161 37 H 2.447566 6.565734 8.114246 5.294485 6.158445 38 H 4.437495 8.159180 9.405723 7.228042 8.158498 39 H 6.783936 9.927614 11.114548 9.500305 10.454304 40 H 7.123339 8.932496 8.899920 9.047124 9.983326 41 H 4.914788 6.885848 6.623643 6.595590 7.520149 42 H 5.282730 6.498345 2.261611 3.352193 3.519842 43 H 4.706723 6.984699 3.837680 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153010 0.000000 10 N 15.695695 14.242929 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203073 14.611029 13 C 3.610250 2.432011 1.452469 4.904812 12.355795 14 C 4.483243 2.877789 2.440268 3.780550 11.381951 15 C 4.944239 3.761578 3.296688 3.595034 10.954726 16 C 5.571986 4.258214 4.221732 4.006240 11.083974 17 C 6.199375 5.243070 5.179149 4.761587 11.246989 18 C 6.495408 5.925325 5.559356 4.991149 11.046905 19 C 5.731922 5.409013 4.778857 4.963928 11.294067 20 C 4.797389 4.301414 3.553933 4.493539 11.409633 21 C 5.792053 4.344413 3.768662 2.407137 9.950657 22 C 7.092974 5.399509 5.050171 1.301007 8.877004 23 C 9.195568 7.254748 7.183069 2.305865 7.771760 24 C 9.309508 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586471 2.458066 5.391641 26 C 11.814012 10.040129 9.743599 3.736208 4.832338 27 C 13.049081 11.342755 10.980050 4.875276 3.509521 28 C 13.227799 11.695886 11.193092 5.073892 2.595351 29 C 12.196363 10.810370 10.208179 4.226507 3.511739 30 C 10.869153 9.437172 8.868936 2.842953 4.834747 31 C 14.587527 13.102578 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228302 2.130206 7.348928 14.530956 34 H 5.852309 4.215810 4.461134 4.132539 11.218832 35 H 7.544691 7.008499 6.639010 5.379362 10.710184 36 H 6.048346 4.892946 4.047940 2.562486 9.713024 37 H 10.054410 8.032048 8.076295 3.348298 7.734667 38 H 11.853185 9.949974 9.785359 4.090175 5.634100 39 H 13.958141 12.179160 11.879105 5.838686 3.489160 40 H 12.516027 11.288045 10.588502 4.859939 3.492936 41 H 10.093406 8.813126 8.148613 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149490 43 H 4.155090 2.788910 2.084426 5.108999 12.443506 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686848 4.132747 2.686098 1.563381 0.000000 16 C 5.084477 5.053709 3.897171 2.591248 1.483585 17 C 5.847896 5.775384 4.999214 3.828873 2.455606 18 C 6.439375 5.931832 5.313708 4.368637 2.813880 19 C 5.895256 5.007899 4.508552 3.878459 2.422867 20 C 4.925107 3.926901 3.180542 2.682216 1.473386 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681557 23 C 8.507469 8.410336 6.087212 4.796356 4.887141 24 C 8.804583 8.387376 6.040891 4.837710 4.725730 25 C 10.205470 9.659033 7.320150 6.190958 5.956598 26 C 11.289884 10.874743 8.486767 7.335910 7.195369 27 C 12.582511 12.067844 9.693357 8.585896 8.363930 28 C 12.895334 12.180139 9.884483 8.852861 8.488346 29 C 11.965414 11.114253 8.908437 7.936705 7.474148 30 C 10.600768 9.810968 7.582512 6.567892 6.143275 31 C 14.292709 13.517293 11.244685 10.247857 9.844508 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061529 4.428812 34 H 5.126839 5.450685 4.160450 2.760790 2.222188 35 H 7.508982 6.985544 6.339664 5.355439 3.795520 36 H 5.968713 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333674 7.032229 5.738469 5.863270 38 H 11.217916 10.984763 8.575605 7.390824 7.389228 39 H 13.433977 13.003516 10.601042 9.479390 9.313304 40 H 12.393776 11.396978 9.300601 8.416589 7.856928 41 H 9.925070 9.005152 6.882755 5.942490 5.413614 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900788 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034375 3.615484 2.644890 22 C 3.105664 4.125769 4.617397 4.556169 3.865313 23 C 4.750418 5.575499 6.279830 6.589988 6.129373 24 C 4.831562 5.532062 5.924153 6.115342 5.739777 25 C 6.072930 6.588090 6.783655 7.001602 6.786425 26 C 7.186142 7.701085 8.006916 8.321106 8.112622 27 C 8.377382 8.781024 8.950191 9.268044 9.160126 28 C 8.614302 8.901265 8.841577 9.081867 9.078209 29 C 7.718787 7.966631 7.758205 7.896305 7.921149 30 C 6.409080 6.761180 6.653651 6.767136 6.689008 31 C 9.972618 10.183905 10.038417 10.283399 10.352331 32 H 5.621809 6.317623 7.038481 6.644154 5.774750 33 H 5.519297 6.145082 6.051966 4.955756 3.927651 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345903 3.672895 2.713333 37 H 5.576512 6.345850 7.138287 7.554675 7.138182 38 H 7.280690 7.885958 8.374896 8.740797 8.453095 39 H 9.261364 9.674532 9.915159 10.283310 10.167965 40 H 8.182049 8.328625 7.933739 7.997209 8.113868 41 H 5.817758 6.132865 5.871375 5.859790 5.799007 42 H 4.297554 5.239020 5.254833 4.244339 2.943748 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319300 7.334490 9.050981 9.470188 10.900883 33 H 5.016719 6.466792 8.799944 8.614406 9.790479 34 H 2.972922 3.099939 4.335908 4.720471 6.054387 35 H 4.843407 5.226930 6.636048 6.188687 6.854088 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288758 4.841718 2.741828 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735337 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216417 7.363214 43 H 3.069492 4.100687 6.082482 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246255 13.629273 12.750269 11.375231 33 H 11.061269 12.185213 12.180842 11.044583 9.796902 34 H 7.023982 8.288304 8.698353 7.945578 6.617021 35 H 8.030825 8.852019 8.650784 7.577644 6.605720 36 H 6.242930 7.309319 7.307129 6.232010 4.945363 37 H 2.926789 4.257243 5.286562 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608551 9.725867 9.766378 8.692748 7.427744 43 H 8.476810 9.696877 9.971554 9.082843 7.770745 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088018 5.528103 6.065091 0.000000 35 H 9.758353 8.079759 7.050443 4.189702 0.000000 36 H 8.624440 6.893190 4.890313 3.982098 5.083993 37 H 6.627244 9.743401 9.777978 5.035211 7.434767 38 H 4.584661 11.783578 11.266705 6.958250 8.471136 39 H 2.673483 14.059861 13.158228 9.092067 9.804610 40 H 2.675253 13.221508 11.231833 8.530821 7.677456 41 H 4.599849 10.745038 8.923164 6.177824 5.855937 42 H 11.072865 5.192954 2.573867 4.775423 6.225499 43 H 11.332229 4.806732 3.537306 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584389 2.284660 0.000000 39 H 8.301333 4.713442 2.456809 0.000000 40 H 6.560945 6.321014 4.954261 4.298536 0.000000 41 H 4.160468 4.771169 4.292826 4.954337 2.479759 42 H 2.499286 7.500281 8.826199 10.684085 8.967528 43 H 3.207752 6.965527 8.488063 10.552092 9.535277 41 42 43 41 H 0.000000 42 H 6.627408 0.000000 43 H 7.165610 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892726014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551890879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3197 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2249 2158. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001231 -0.000000215 0.000000179 2 9 -0.000000246 -0.000001887 0.000000038 3 9 -0.000001179 0.000000715 -0.000000154 4 8 0.000000935 0.000000347 0.000000126 5 1 0.000001090 0.000000399 0.000000100 6 7 -0.000000004 0.000001232 0.000000019 7 7 0.000000716 0.000000903 0.000000093 8 7 0.000000205 0.000001191 -0.000000087 9 7 0.000000043 0.000000055 -0.000000012 10 7 -0.000000785 -0.000000801 -0.000000080 11 6 0.000000602 0.000000904 0.000000034 12 6 -0.000000236 0.000001411 -0.000000082 13 6 0.000000208 0.000001253 -0.000000024 14 6 0.000000307 0.000000583 0.000000027 15 6 -0.000000324 0.000000032 -0.000000070 16 6 0.000000009 -0.000000745 0.000000018 17 6 -0.000000576 -0.000001167 -0.000000047 18 6 -0.000001269 -0.000001196 -0.000000124 19 6 -0.000001301 -0.000000389 -0.000000150 20 6 -0.000000971 0.000000135 -0.000000163 21 6 0.000000010 0.000000440 0.000000047 22 6 0.000000377 0.000000046 0.000000051 23 6 0.000001140 -0.000000481 0.000000166 24 6 0.000000477 -0.000000276 0.000000045 25 6 0.000000238 -0.000000372 0.000000030 26 6 0.000000644 -0.000000608 0.000000122 27 6 0.000000404 -0.000000697 0.000000098 28 6 -0.000000309 -0.000000626 -0.000000006 29 6 -0.000000749 -0.000000399 -0.000000082 30 6 -0.000000472 -0.000000279 -0.000000057 31 6 -0.000000563 -0.000000735 -0.000000041 32 1 0.000000892 0.000000667 0.000000082 33 1 -0.000000721 0.000001646 -0.000000161 34 1 0.000000511 -0.000000858 0.000000119 35 1 -0.000001545 -0.000001475 -0.000000152 36 1 -0.000000383 0.000000784 -0.000000076 37 1 0.000001525 -0.000000721 0.000000212 38 1 0.000001221 -0.000000688 0.000000171 39 1 0.000000762 -0.000000870 0.000000119 40 1 -0.000001303 -0.000000299 -0.000000156 41 1 -0.000000830 -0.000000114 -0.000000106 42 1 -0.000000337 0.000001501 -0.000000095 43 1 0.000000557 0.000001660 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000024 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.36D-11 DEPred=-2.91D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.26837987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73010 0.26990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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=-4.107590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669565 5.269923 7.278495 2 9 0 -1.115082 8.032211 3.889972 3 9 0 3.891425 9.710671 3.949332 4 8 0 3.114483 5.648247 4.846609 5 1 0 3.310379 5.419890 3.916270 6 7 0 5.280764 7.424246 0.936312 7 7 0 4.419030 6.009508 2.463426 8 7 0 4.982844 7.078434 3.075645 9 7 0 2.048246 7.513490 8.466229 10 7 0 -0.476387 9.384219 15.405884 11 6 0 4.621242 6.267877 1.183416 12 6 0 5.485258 7.908082 2.148357 13 6 0 4.947658 7.189116 4.523464 14 6 0 3.542158 6.942821 5.040572 15 6 0 2.431926 8.037997 4.930422 16 6 0 1.069219 7.566264 4.581820 17 6 0 0.118720 8.445183 4.213987 18 6 0 0.358921 9.865682 4.401141 19 6 0 1.646241 10.254510 4.347275 20 6 0 2.669022 9.406418 4.438410 21 6 0 3.080892 7.565694 6.292471 22 6 0 2.302076 6.892505 7.351524 23 6 0 1.021382 5.485232 8.851890 24 6 0 1.322221 6.728947 9.333540 25 6 0 0.937315 7.281650 10.646635 26 6 0 0.399019 6.469716 11.652109 27 6 0 0.031734 7.005742 12.875786 28 6 0 0.204914 8.373574 13.114537 29 6 0 0.748763 9.193468 12.120320 30 6 0 1.110757 8.647285 10.898926 31 6 0 -0.171928 8.933117 14.382032 32 1 0 4.280333 5.596834 0.408726 33 1 0 5.976181 8.836679 2.397681 34 1 0 0.844812 6.509522 4.642409 35 1 0 -0.460524 10.489158 4.752870 36 1 0 3.714620 8.343859 6.705538 37 1 0 0.453313 4.697130 9.323786 38 1 0 0.273944 5.404852 11.488649 39 1 0 -0.383043 6.370457 13.650104 40 1 0 0.883626 10.252698 12.308028 41 1 0 1.532997 9.275201 10.123532 42 1 0 5.318222 8.173753 4.796099 43 1 0 5.597742 6.424135 4.956768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183298 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853942 4.948502 4.232262 0.000000 5 H 3.744238 5.139029 4.330071 0.977780 0.000000 6 N 7.609543 7.071109 4.029429 4.810132 4.096341 7 N 5.593874 6.062405 4.023045 2.740787 1.920289 8 N 5.649113 6.225554 2.980469 2.944915 2.500912 9 N 2.566653 5.587293 5.350446 4.209233 5.165102 10 N 9.358793 11.612583 12.265274 11.762233 12.730544 11 C 6.845312 6.583597 4.476132 4.009146 3.147370 12 C 6.916482 6.827381 3.005519 4.243583 3.747895 13 C 4.692482 6.153775 2.793474 2.416450 2.485866 14 C 3.363553 4.919405 2.995628 1.377117 1.907118 15 C 3.709026 3.696463 2.427038 2.486728 2.941883 16 C 3.592444 2.338148 3.600468 2.816382 3.173748 17 C 4.677457 1.340821 3.988083 4.147006 4.407688 18 C 5.578347 2.407404 3.564652 5.057503 5.358291 19 C 5.782621 3.573884 2.344135 4.860322 5.131147 20 C 5.116209 4.063087 1.351309 3.806431 4.071410 21 C 2.869608 4.857555 3.278443 2.401717 3.209902 22 C 1.743036 4.995823 4.694998 2.912522 3.871207 23 C 1.715247 5.972622 7.080011 4.522159 5.440967 24 C 2.544132 6.105029 6.669422 4.951027 5.917197 25 C 3.990941 7.101280 7.712379 6.406900 7.375324 26 C 4.709808 8.061307 9.057233 7.373153 8.331949 27 C 6.084836 9.116670 10.094327 8.707113 9.671472 28 C 6.770321 9.324780 9.968910 9.178869 10.147723 29 C 6.299631 8.518279 8.769770 8.430427 9.386598 30 C 4.982606 7.379574 7.560407 7.045544 8.000744 31 C 8.201849 10.572819 11.223041 10.607316 11.575897 32 H 7.356406 6.867361 5.441581 4.588753 3.643485 33 H 7.422334 7.291099 2.741841 4.934842 4.592065 34 H 3.027503 2.593440 4.473205 2.436165 2.791701 35 H 6.177092 2.685075 4.493459 6.018628 6.373153 36 H 3.736256 5.599157 3.081576 3.328980 4.061161 37 H 2.447566 6.565742 8.114245 5.294484 6.158445 38 H 4.437495 8.159185 9.405719 7.228042 8.158498 39 H 6.783935 9.927612 11.114544 9.500305 10.454304 40 H 7.123339 8.932473 8.899913 9.047125 9.983325 41 H 4.914788 6.885828 6.623637 6.595590 7.520147 42 H 5.282728 6.498346 2.261610 3.352193 3.519843 43 H 4.706718 6.984696 3.837678 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626931 6.153010 0.000000 10 N 15.695694 14.242928 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341864 7.203074 14.611031 13 C 3.610250 2.432011 1.452469 4.904815 12.355801 14 C 4.483244 2.877787 2.440267 3.780551 11.381952 15 C 4.944238 3.761571 3.296687 3.595031 10.954720 16 C 5.571984 4.258205 4.221730 4.006234 11.083963 17 C 6.199368 5.243056 5.179143 4.761584 11.246977 18 C 6.495398 5.925310 5.559349 4.991149 11.046896 19 C 5.731913 5.409000 4.778851 4.963928 11.294060 20 C 4.797384 4.301405 3.553929 4.493536 11.409627 21 C 5.792053 4.344410 3.768661 2.407138 9.950657 22 C 7.092974 5.399507 5.050171 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771760 24 C 9.309508 7.570091 7.258344 1.376535 6.867228 25 C 10.638434 8.983629 8.586472 2.458066 5.391641 26 C 11.814012 10.040128 9.743600 3.736208 4.832338 27 C 13.049081 11.342754 10.980052 4.875276 3.509521 28 C 13.227798 11.695885 11.193094 5.073892 2.595351 29 C 12.196361 10.810368 10.208181 4.226507 3.511739 30 C 10.869152 9.437170 8.868938 2.842954 4.834746 31 C 14.587526 13.102577 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577829 16.182875 33 H 2.148062 3.228302 2.130206 7.348931 14.530960 34 H 5.852311 4.215805 4.461134 4.132530 11.218817 35 H 7.544679 7.008484 6.639004 5.379364 10.710175 36 H 6.048344 4.892944 4.047940 2.562488 9.713028 37 H 10.054411 8.032047 8.076294 3.348298 7.734666 38 H 11.853186 9.949974 9.785359 4.090174 5.634100 39 H 13.958141 12.179160 11.879106 5.838685 3.489160 40 H 12.516026 11.288043 10.588505 4.859940 3.492936 41 H 10.093404 8.813124 8.148616 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149496 43 H 4.155090 2.788913 2.084426 5.109005 12.443519 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615561 1.517726 0.000000 15 C 4.686843 4.132748 2.686099 1.563381 0.000000 16 C 5.084469 5.053710 3.897170 2.591247 1.483585 17 C 5.847882 5.775382 4.999212 3.828872 2.455605 18 C 6.439359 5.931827 5.313707 4.368637 2.813880 19 C 5.895242 5.007896 4.508552 3.878459 2.422868 20 C 4.925098 3.926900 3.180542 2.682215 1.473386 21 C 5.491762 4.803320 2.599233 1.472408 1.580950 22 C 6.619234 6.183608 3.883943 2.623135 2.681557 23 C 8.507469 8.410337 6.087211 4.796355 4.887142 24 C 8.804581 8.387378 6.040893 4.837710 4.725728 25 C 10.205468 9.659035 7.320154 6.190958 5.956594 26 C 11.289883 10.874744 8.486769 7.335910 7.195366 27 C 12.582510 12.067845 9.693360 8.585896 8.363927 28 C 12.895331 12.180141 9.884488 8.852862 8.488340 29 C 11.965411 11.114255 8.908444 7.936706 7.474141 30 C 10.600765 9.810970 7.582518 6.567893 6.143269 31 C 14.292706 13.517295 11.244691 10.247857 9.844502 32 H 1.080122 3.133693 4.462259 4.879609 5.460918 33 H 3.147863 1.079564 2.879458 4.061532 4.428817 34 H 5.126836 5.450689 4.160450 2.760789 2.222187 35 H 7.508965 6.985540 6.339664 5.355440 3.795521 36 H 5.968710 4.908459 2.759577 2.182834 2.211310 37 H 9.279252 9.333675 7.032228 5.738468 5.863271 38 H 11.217916 10.984763 8.575605 7.390823 7.389227 39 H 13.433976 13.003517 10.601044 9.479390 9.313301 40 H 12.393772 11.396981 9.300610 8.416591 7.856920 41 H 9.925066 9.005154 6.882763 5.942491 5.413606 42 H 4.143624 2.666275 1.086811 2.174709 2.892607 43 H 3.900790 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723984 4.034378 3.615487 2.644891 22 C 3.105664 4.125771 4.617402 4.556173 3.865313 23 C 4.750419 5.575504 6.279838 6.589994 6.129374 24 C 4.831558 5.532061 5.924155 6.115343 5.739776 25 C 6.072923 6.588085 6.783654 7.001601 6.786421 26 C 7.186138 7.701084 8.006918 8.321108 8.112620 27 C 8.377376 8.781020 8.950190 9.268043 9.160123 28 C 8.614292 8.901255 8.841571 9.081863 9.078203 29 C 7.718774 7.966617 7.758194 7.896298 7.921142 30 C 6.409068 6.761167 6.653642 6.767129 6.689001 31 C 9.972607 10.183894 10.038409 10.283393 10.352325 32 H 5.621799 6.317604 7.038460 6.644137 5.774739 33 H 5.519302 6.145086 6.051968 4.955758 3.927655 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345907 3.672898 2.713333 37 H 5.576515 6.345857 7.138296 7.554682 7.138184 38 H 7.280690 7.885963 8.374902 8.740801 8.453094 39 H 9.261360 9.674531 9.915161 10.283311 10.167963 40 H 8.182033 8.328607 7.933723 7.997198 8.113860 41 H 5.817743 6.132848 5.871361 5.859780 5.798999 42 H 4.297555 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886938 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721801 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133104 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319297 7.334488 9.050980 9.470185 10.900879 33 H 5.016721 6.466794 8.799946 8.614408 9.790482 34 H 2.972920 3.099935 4.335906 4.720464 6.054376 35 H 4.843412 5.226937 6.636059 6.188692 6.854088 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288757 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077291 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216418 7.363217 43 H 3.069493 4.100688 6.082482 6.126102 7.404695 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246252 13.629269 12.750263 11.375226 33 H 11.061270 12.185215 12.180845 11.044588 9.796907 34 H 7.023974 8.288294 8.698340 7.945562 6.617005 35 H 8.030830 8.852020 8.650779 7.577632 6.605711 36 H 6.242931 7.309320 7.307132 6.232015 4.945368 37 H 2.926790 4.257243 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608553 9.725870 9.766384 8.692755 7.427751 43 H 8.476815 9.696884 9.971565 9.082857 7.770757 31 32 33 34 35 31 C 0.000000 32 H 15.040169 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.088004 5.528099 6.065098 0.000000 35 H 9.758346 8.079736 7.050445 4.189702 0.000000 36 H 8.624444 6.893187 4.890314 3.982096 5.083999 37 H 6.627244 9.743400 9.777979 5.035209 7.434780 38 H 4.584661 11.783578 11.266705 6.958246 8.471147 39 H 2.673483 14.059860 13.158230 9.092059 9.804615 40 H 2.675253 13.221501 11.231839 8.530802 7.677439 41 H 4.599849 10.745031 8.923170 6.177806 5.855923 42 H 11.072872 5.192954 2.573867 4.775424 6.225501 43 H 11.332241 4.806734 3.537304 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584387 2.284661 0.000000 39 H 8.301334 4.713442 2.456810 0.000000 40 H 6.560952 6.321013 4.954261 4.298536 0.000000 41 H 4.160475 4.771168 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826198 10.684086 8.967538 43 H 3.207754 6.965526 8.488064 10.552097 9.535293 41 42 43 41 H 0.000000 42 H 6.627417 0.000000 43 H 7.165625 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237901 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9895403198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9554567978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3197 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2670 609. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001169 -0.000000233 0.000000127 2 9 -0.000000292 -0.000001887 0.000000013 3 9 -0.000001139 0.000000712 -0.000000187 4 8 0.000000980 0.000000370 0.000000128 5 1 0.000001085 0.000000391 0.000000126 6 7 -0.000000055 0.000001204 -0.000000060 7 7 0.000000796 0.000000854 0.000000031 8 7 0.000000157 0.000001216 0.000000058 9 7 0.000000119 -0.000000004 0.000000053 10 7 -0.000000746 -0.000000844 -0.000000094 11 6 0.000000649 0.000000867 0.000000026 12 6 -0.000000286 0.000001428 -0.000000102 13 6 0.000000133 0.000001287 -0.000000006 14 6 0.000000252 0.000000600 -0.000000019 15 6 -0.000000219 -0.000000035 -0.000000013 16 6 -0.000000046 -0.000000701 0.000000025 17 6 -0.000000440 -0.000001252 -0.000000001 18 6 -0.000001218 -0.000001023 -0.000000112 19 6 -0.000001510 -0.000000484 -0.000000150 20 6 -0.000000953 0.000000100 -0.000000112 21 6 0.000000020 0.000000445 -0.000000052 22 6 0.000000320 0.000000141 0.000000045 23 6 0.000001108 -0.000000459 0.000000154 24 6 0.000000486 -0.000000248 0.000000074 25 6 0.000000214 -0.000000401 0.000000042 26 6 0.000000645 -0.000000587 0.000000058 27 6 0.000000388 -0.000000838 0.000000023 28 6 -0.000000264 -0.000000619 -0.000000081 29 6 -0.000000660 -0.000000343 -0.000000162 30 6 -0.000000462 -0.000000313 -0.000000054 31 6 -0.000000646 -0.000000614 0.000000137 32 1 0.000000957 0.000000658 0.000000108 33 1 -0.000000739 0.000001707 -0.000000137 34 1 0.000000530 -0.000000819 0.000000078 35 1 -0.000001517 -0.000001513 -0.000000139 36 1 -0.000000395 0.000000780 -0.000000074 37 1 0.000001527 -0.000000723 0.000000208 38 1 0.000001170 -0.000000658 0.000000177 39 1 0.000000714 -0.000000881 0.000000144 40 1 -0.000001258 -0.000000299 -0.000000126 41 1 -0.000000810 -0.000000119 -0.000000084 42 1 -0.000000335 0.000001491 -0.000000091 43 1 0.000000571 0.000001645 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000681 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 0.000000059 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 3.59D-11 DEPred=-4.11D-12 R=-8.75D+00 Trust test=-8.75D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.56722090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28468 0.71532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 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0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.178274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669551 5.269930 7.278489 2 9 0 -1.115086 8.032208 3.889963 3 9 0 3.891418 9.710674 3.949326 4 8 0 3.114483 5.648249 4.846610 5 1 0 3.310385 5.419889 3.916272 6 7 0 5.280773 7.424240 0.936316 7 7 0 4.419044 6.009502 2.463433 8 7 0 4.982848 7.078434 3.075649 9 7 0 2.048241 7.513493 8.466228 10 7 0 -0.476368 9.384212 15.405894 11 6 0 4.621259 6.267867 1.183422 12 6 0 5.485260 7.908082 2.148359 13 6 0 4.947656 7.189121 4.523467 14 6 0 3.542155 6.942824 5.040572 15 6 0 2.431921 8.037998 4.930418 16 6 0 1.069216 7.566264 4.581813 17 6 0 0.118716 8.445181 4.213981 18 6 0 0.358914 9.865681 4.401137 19 6 0 1.646234 10.254510 4.347271 20 6 0 2.669016 9.406420 4.438405 21 6 0 3.080885 7.565698 6.292468 22 6 0 2.302068 6.892509 7.351521 23 6 0 1.021370 5.485237 8.851885 24 6 0 1.322215 6.728950 9.333538 25 6 0 0.937313 7.281651 10.646635 26 6 0 0.399015 6.469716 11.652108 27 6 0 0.031735 7.005740 12.875787 28 6 0 0.204923 8.373571 13.114542 29 6 0 0.748774 9.193465 12.120327 30 6 0 1.110763 8.647285 10.898930 31 6 0 -0.171913 8.933111 14.382040 32 1 0 4.280357 5.596818 0.408733 33 1 0 5.976174 8.836684 2.397681 34 1 0 0.844811 6.509521 4.642399 35 1 0 -0.460531 10.489155 4.752866 36 1 0 3.714610 8.343865 6.705537 37 1 0 0.453299 4.697136 9.323780 38 1 0 0.273935 5.404854 11.488644 39 1 0 -0.383044 6.370455 13.650104 40 1 0 0.883643 10.252694 12.308038 41 1 0 1.533005 9.275200 10.123537 42 1 0 5.318216 8.173760 4.796101 43 1 0 5.597741 6.424143 4.956777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183289 0.000000 3 F 5.978313 5.280706 0.000000 4 O 2.853943 4.948503 4.232263 0.000000 5 H 3.744239 5.139036 4.330073 0.977780 0.000000 6 N 7.609542 7.071115 4.029432 4.810130 4.096339 7 N 5.593875 6.062419 4.023052 2.740787 1.920289 8 N 5.649114 6.225559 2.980473 2.944914 2.500910 9 N 2.566653 5.587298 5.350450 4.209233 5.165102 10 N 9.358793 11.612602 12.265279 11.762233 12.730544 11 C 6.845312 6.583610 4.476139 4.009145 3.147369 12 C 6.916481 6.827383 3.005520 4.243582 3.747893 13 C 4.692485 6.153777 2.793476 2.416450 2.485865 14 C 3.363554 4.919406 2.995630 1.377117 1.907118 15 C 3.709023 3.696463 2.427039 2.486728 2.941884 16 C 3.592438 2.338148 3.600467 2.816383 3.173752 17 C 4.677448 1.340821 3.988082 4.147007 4.407694 18 C 5.578338 2.407405 3.564652 5.057503 5.358296 19 C 5.782614 3.573884 2.344135 4.860323 5.131151 20 C 5.116205 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857554 3.278445 2.401717 3.209902 22 C 1.743036 4.995822 4.695000 2.912522 3.871207 23 C 1.715247 5.972618 7.080013 4.522159 5.440968 24 C 2.544132 6.105032 6.669424 4.951027 5.917197 25 C 3.990941 7.101288 7.712382 6.406900 7.375325 26 C 4.709808 8.061313 9.057237 7.373153 8.331948 27 C 6.084836 9.116680 10.094331 8.707112 9.671472 28 C 6.770321 9.324795 9.968915 9.178868 10.147724 29 C 6.299632 8.518296 8.769776 8.430427 9.386599 30 C 4.982606 7.379589 7.560412 7.045544 8.000745 31 C 8.201849 10.572836 11.223047 10.607316 11.575898 32 H 7.356406 6.867379 5.441588 4.588753 3.643484 33 H 7.422333 7.291094 2.741837 4.934840 4.592063 34 H 3.027499 2.593440 4.473204 2.436166 2.791704 35 H 6.177081 2.685075 4.493459 6.018628 6.373158 36 H 3.736257 5.599156 3.081578 3.328980 4.061161 37 H 2.447566 6.565736 8.114246 5.294485 6.158446 38 H 4.437495 8.159186 9.405722 7.228041 8.158497 39 H 6.783935 9.927620 11.114548 9.500304 10.454304 40 H 7.123339 8.932494 8.899919 9.047125 9.983326 41 H 4.914788 6.885845 6.623642 6.595591 7.520149 42 H 5.282730 6.498345 2.261611 3.352193 3.519842 43 H 4.706722 6.984698 3.837679 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695696 14.242929 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203073 14.611030 13 C 3.610250 2.432011 1.452469 4.904812 12.355795 14 C 4.483243 2.877789 2.440268 3.780550 11.381951 15 C 4.944240 3.761578 3.296689 3.595034 10.954727 16 C 5.571986 4.258214 4.221732 4.006240 11.083975 17 C 6.199374 5.243069 5.179148 4.761588 11.246992 18 C 6.495407 5.925324 5.559355 4.991151 11.046909 19 C 5.731921 5.409012 4.778857 4.963929 11.294069 20 C 4.797389 4.301414 3.553933 4.493539 11.409634 21 C 5.792054 4.344413 3.768662 2.407137 9.950657 22 C 7.092974 5.399509 5.050171 1.301007 8.877004 23 C 9.195569 7.254748 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586471 2.458066 5.391642 26 C 11.814012 10.040128 9.743598 3.736208 4.832338 27 C 13.049081 11.342755 10.980050 4.875276 3.509521 28 C 13.227799 11.695887 11.193092 5.073892 2.595351 29 C 12.196363 10.810370 10.208179 4.226507 3.511739 30 C 10.869153 9.437173 8.868937 2.842954 4.834747 31 C 14.587528 13.102579 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228302 2.130206 7.348929 14.530956 34 H 5.852309 4.215810 4.461134 4.132538 11.218831 35 H 7.544689 7.008498 6.639010 5.379365 10.710189 36 H 6.048346 4.892946 4.047940 2.562486 9.713024 37 H 10.054410 8.032048 8.076295 3.348298 7.734667 38 H 11.853185 9.949974 9.785358 4.090174 5.634100 39 H 13.958140 12.179160 11.879104 5.838685 3.489160 40 H 12.516028 11.288046 10.588503 4.859940 3.492936 41 H 10.093407 8.813127 8.148615 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149490 43 H 4.155090 2.788910 2.084426 5.108999 12.443506 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686848 4.132747 2.686098 1.563381 0.000000 16 C 5.084477 5.053709 3.897171 2.591248 1.483585 17 C 5.847895 5.775384 4.999213 3.828873 2.455606 18 C 6.439374 5.931831 5.313708 4.368637 2.813880 19 C 5.895255 5.007899 4.508552 3.878459 2.422868 20 C 4.925107 3.926901 3.180542 2.682216 1.473386 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681558 23 C 8.507470 8.410336 6.087211 4.796356 4.887141 24 C 8.804583 8.387377 6.040891 4.837710 4.725730 25 C 10.205470 9.659034 7.320150 6.190958 5.956598 26 C 11.289884 10.874742 8.486766 7.335910 7.195369 27 C 12.582511 12.067844 9.693356 8.585895 8.363931 28 C 12.895334 12.180139 9.884483 8.852861 8.488346 29 C 11.965415 11.114254 8.908439 7.936705 7.474148 30 C 10.600769 9.810969 7.582513 6.567892 6.143275 31 C 14.292709 13.517293 11.244685 10.247857 9.844508 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061530 4.428812 34 H 5.126839 5.450686 4.160450 2.760790 2.222188 35 H 7.508981 6.985543 6.339664 5.355440 3.795520 36 H 5.968713 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333674 7.032229 5.738469 5.863271 38 H 11.217916 10.984762 8.575603 7.390823 7.389228 39 H 13.433976 13.003515 10.601041 9.479390 9.313305 40 H 12.393777 11.396980 9.300603 8.416590 7.856928 41 H 9.925071 9.005154 6.882758 5.942491 5.413614 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034375 3.615484 2.644890 22 C 3.105665 4.125770 4.617398 4.556170 3.865313 23 C 4.750419 5.575501 6.279832 6.589989 6.129373 24 C 4.831562 5.532063 5.924155 6.115343 5.739777 25 C 6.072930 6.588092 6.783658 7.001603 6.786425 26 C 7.186144 7.701089 8.006920 8.321109 8.112622 27 C 8.377384 8.781027 8.950196 9.268047 9.160127 28 C 8.614303 8.901267 8.841580 9.081869 9.078209 29 C 7.718786 7.966631 7.758206 7.896306 7.921149 30 C 6.409080 6.761179 6.653652 6.767136 6.689007 31 C 9.972619 10.183907 10.038421 10.283401 10.352332 32 H 5.621809 6.317621 7.038479 6.644154 5.774750 33 H 5.519297 6.145082 6.051965 4.955756 3.927651 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345904 3.672895 2.713333 37 H 5.576513 6.345852 7.138290 7.554677 7.138182 38 H 7.280693 7.885963 8.374901 8.740800 8.453095 39 H 9.261367 9.674537 9.915165 10.283314 10.167966 40 H 8.182047 8.328624 7.933738 7.997209 8.113868 41 H 5.817755 6.132863 5.871373 5.859788 5.799006 42 H 4.297554 5.239020 5.254833 4.244340 2.943748 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319300 7.334490 9.050981 9.470188 10.900883 33 H 5.016719 6.466792 8.799945 8.614406 9.790480 34 H 2.972922 3.099939 4.335908 4.720471 6.054386 35 H 4.843409 5.226933 6.636051 6.188690 6.854091 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890042 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216417 7.363214 43 H 3.069492 4.100686 6.082482 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246255 13.629273 12.750269 11.375231 33 H 11.061268 12.185213 12.180842 11.044584 9.796904 34 H 7.023983 8.288305 8.698353 7.945576 6.617019 35 H 8.030831 8.852025 8.650789 7.577646 6.605721 36 H 6.242930 7.309318 7.307129 6.232011 4.945364 37 H 2.926790 4.257243 5.286562 5.303296 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725866 9.766379 8.692749 7.427746 43 H 8.476809 9.696875 9.971554 9.082845 7.770747 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088018 5.528104 6.065092 0.000000 35 H 9.758358 8.079757 7.050442 4.189702 0.000000 36 H 8.624440 6.893190 4.890313 3.982097 5.083994 37 H 6.627244 9.743401 9.777978 5.035211 7.434771 38 H 4.584661 11.783578 11.266703 6.958251 8.471143 39 H 2.673483 14.059862 13.158227 9.092068 9.804618 40 H 2.675253 13.221509 11.231835 8.530818 7.677456 41 H 4.599849 10.745039 8.923167 6.177820 5.855936 42 H 11.072866 5.192954 2.573867 4.775423 6.225499 43 H 11.332229 4.806732 3.537306 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584387 2.284660 0.000000 39 H 8.301332 4.713443 2.456810 0.000000 40 H 6.560947 6.321013 4.954261 4.298536 0.000000 41 H 4.160471 4.771168 4.292826 4.954337 2.479759 42 H 2.499286 7.500281 8.826197 10.684083 8.967531 43 H 3.207752 6.965526 8.488060 10.552090 9.535280 41 42 43 41 H 0.000000 42 H 6.627411 0.000000 43 H 7.165614 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891830135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550995020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2334 1567. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3221 3085. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001249 -0.000000250 0.000000171 2 9 -0.000000282 -0.000001886 0.000000036 3 9 -0.000001125 0.000000696 -0.000000174 4 8 0.000000967 0.000000361 0.000000103 5 1 0.000001064 0.000000395 0.000000124 6 7 -0.000000044 0.000001199 -0.000000073 7 7 0.000000690 0.000000929 0.000000063 8 7 0.000000216 0.000001158 0.000000033 9 7 0.000000019 0.000000071 -0.000000012 10 7 -0.000000815 -0.000000795 -0.000000075 11 6 0.000000526 0.000000938 0.000000005 12 6 -0.000000164 0.000001371 -0.000000053 13 6 0.000000169 0.000001296 -0.000000001 14 6 0.000000303 0.000000594 -0.000000015 15 6 -0.000000262 0.000000005 -0.000000015 16 6 -0.000000011 -0.000000736 0.000000039 17 6 -0.000000479 -0.000001199 -0.000000023 18 6 -0.000001174 -0.000001083 -0.000000121 19 6 -0.000001485 -0.000000466 -0.000000163 20 6 -0.000001005 0.000000107 -0.000000123 21 6 0.000000021 0.000000437 -0.000000044 22 6 0.000000357 0.000000101 0.000000044 23 6 0.000001138 -0.000000490 0.000000172 24 6 0.000000486 -0.000000269 0.000000067 25 6 0.000000231 -0.000000399 0.000000054 26 6 0.000000681 -0.000000610 0.000000130 27 6 0.000000418 -0.000000692 0.000000068 28 6 -0.000000319 -0.000000577 -0.000000001 29 6 -0.000000779 -0.000000408 -0.000000060 30 6 -0.000000487 -0.000000262 -0.000000040 31 6 -0.000000527 -0.000000759 -0.000000112 32 1 0.000000897 0.000000688 0.000000099 33 1 -0.000000693 0.000001680 -0.000000142 34 1 0.000000518 -0.000000815 0.000000104 35 1 -0.000001525 -0.000001505 -0.000000156 36 1 -0.000000392 0.000000779 -0.000000074 37 1 0.000001538 -0.000000728 0.000000216 38 1 0.000001219 -0.000000676 0.000000179 39 1 0.000000749 -0.000000878 0.000000120 40 1 -0.000001303 -0.000000319 -0.000000165 41 1 -0.000000822 -0.000000116 -0.000000104 42 1 -0.000000337 0.000001475 -0.000000096 43 1 0.000000575 0.000001639 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000054 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.46D-11 DEPred=-1.18D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.12985597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58933 0.41067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000014 0.000004 NO Predicted change in Energy=-1.040493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669576 5.269919 7.278497 2 9 0 -1.115085 8.032208 3.889987 3 9 0 3.891421 9.710671 3.949328 4 8 0 3.114487 5.648246 4.846609 5 1 0 3.310381 5.419890 3.916269 6 7 0 5.280760 7.424248 0.936308 7 7 0 4.419028 6.009510 2.463423 8 7 0 4.982843 7.078436 3.075642 9 7 0 2.048249 7.513489 8.466229 10 7 0 -0.476398 9.384225 15.405877 11 6 0 4.621238 6.267879 1.183412 12 6 0 5.485256 7.908084 2.148353 13 6 0 4.947660 7.189117 4.523461 14 6 0 3.542161 6.942820 5.040571 15 6 0 2.431927 8.037996 4.930425 16 6 0 1.069220 7.566262 4.581826 17 6 0 0.118719 8.445181 4.213998 18 6 0 0.358919 9.865680 4.401152 19 6 0 1.646239 10.254508 4.347281 20 6 0 2.669021 9.406418 4.438412 21 6 0 3.080897 7.565692 6.292471 22 6 0 2.302082 6.892503 7.351525 23 6 0 1.021390 5.485229 8.851892 24 6 0 1.322226 6.728945 9.333540 25 6 0 0.937316 7.281650 10.646634 26 6 0 0.399009 6.469719 11.652105 27 6 0 0.031721 7.005746 12.875780 28 6 0 0.204909 8.373577 13.114533 29 6 0 0.748769 9.193467 12.120320 30 6 0 1.110767 8.647284 10.898927 31 6 0 -0.171936 8.933121 14.382026 32 1 0 4.280328 5.596836 0.408723 33 1 0 5.976179 8.836681 2.397677 34 1 0 0.844814 6.509520 4.642416 35 1 0 -0.460525 10.489155 4.752884 36 1 0 3.714625 8.343857 6.705538 37 1 0 0.453324 4.697125 9.323789 38 1 0 0.273927 5.404856 11.488643 39 1 0 -0.383065 6.370464 13.650095 40 1 0 0.883638 10.252697 12.308029 41 1 0 1.533015 9.275197 10.123536 42 1 0 5.318222 8.173754 4.796095 43 1 0 5.597745 6.424136 4.956764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183298 0.000000 3 F 5.978315 5.280707 0.000000 4 O 2.853941 4.948502 4.232262 0.000000 5 H 3.744238 5.139031 4.330071 0.977780 0.000000 6 N 7.609543 7.071114 4.029427 4.810132 4.096341 7 N 5.593873 6.062408 4.023043 2.740787 1.920289 8 N 5.649112 6.225557 2.980469 2.944915 2.500912 9 N 2.566653 5.587285 5.350448 4.209234 5.165102 10 N 9.358793 11.612562 12.265273 11.762234 12.730544 11 C 6.845312 6.583601 4.476130 4.009146 3.147370 12 C 6.916482 6.827386 3.005519 4.243584 3.747896 13 C 4.692481 6.153776 2.793475 2.416450 2.485866 14 C 3.363553 4.919405 2.995629 1.377117 1.907117 15 C 3.709026 3.696463 2.427039 2.486729 2.941883 16 C 3.592444 2.338148 3.600467 2.816383 3.173750 17 C 4.677456 1.340821 3.988082 4.147007 4.407690 18 C 5.578347 2.407404 3.564652 5.057503 5.358292 19 C 5.782621 3.573883 2.344135 4.860322 5.131148 20 C 5.116210 4.063087 1.351309 3.806432 4.071410 21 C 2.869608 4.857554 3.278445 2.401717 3.209902 22 C 1.743036 4.995819 4.695000 2.912522 3.871207 23 C 1.715247 5.972615 7.080013 4.522159 5.440967 24 C 2.544133 6.105019 6.669423 4.951027 5.917197 25 C 3.990941 7.101266 7.712379 6.406901 7.375324 26 C 4.709809 8.061286 9.057234 7.373155 8.331950 27 C 6.084836 9.116647 10.094327 8.707114 9.671473 28 C 6.770321 9.324761 9.968910 9.178869 10.147723 29 C 6.299632 8.518266 8.769770 8.430426 9.386597 30 C 4.982606 7.379564 7.560407 7.045543 8.000743 31 C 8.201849 10.572798 11.223041 10.607317 11.575898 32 H 7.356405 6.867365 5.441578 4.588753 3.643485 33 H 7.422334 7.291103 2.741842 4.934843 4.592065 34 H 3.027502 2.593440 4.473204 2.436166 2.791703 35 H 6.177092 2.685075 4.493459 6.018628 6.373155 36 H 3.736256 5.599156 3.081579 3.328980 4.061161 37 H 2.447566 6.565736 8.114246 5.294484 6.158444 38 H 4.437496 8.159161 9.405721 7.228045 8.158500 39 H 6.783936 9.927586 11.114544 9.500307 10.454306 40 H 7.123339 8.932463 8.899912 9.047124 9.983323 41 H 4.914788 6.885825 6.623636 6.595588 7.520146 42 H 5.282727 6.498346 2.261612 3.352193 3.519843 43 H 4.706716 6.984697 3.837679 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626931 6.153011 0.000000 10 N 15.695693 14.242928 13.680449 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426471 12 C 1.320973 2.200158 1.341864 7.203075 14.611032 13 C 3.610250 2.432011 1.452469 4.904816 12.355804 14 C 4.483244 2.877787 2.440268 3.780551 11.381952 15 C 4.944239 3.761572 3.296688 3.595028 10.954715 16 C 5.571987 4.258206 4.221731 4.006229 11.083952 17 C 6.199372 5.243058 5.179146 4.761576 11.246961 18 C 6.495402 5.925312 5.559351 4.991142 11.046878 19 C 5.731915 5.409000 4.778852 4.963923 11.294048 20 C 4.797385 4.301405 3.553929 4.493534 11.409621 21 C 5.792053 4.344410 3.768661 2.407138 9.950657 22 C 7.092974 5.399507 5.050171 1.301007 8.877004 23 C 9.195569 7.254746 7.183069 2.305865 7.771760 24 C 9.309508 7.570091 7.258344 1.376535 6.867228 25 C 10.638434 8.983629 8.586473 2.458066 5.391642 26 C 11.814013 10.040130 9.743602 3.736209 4.832338 27 C 13.049082 11.342756 10.980054 4.875277 3.509521 28 C 13.227798 11.695886 11.193095 5.073892 2.595351 29 C 12.196360 10.810367 10.208180 4.226506 3.511739 30 C 10.869150 9.437169 8.868937 2.842953 4.834747 31 C 14.587526 13.102577 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182873 33 H 2.148062 3.228302 2.130206 7.348932 14.530961 34 H 5.852313 4.215806 4.461136 4.132525 11.218807 35 H 7.544684 7.008486 6.639006 5.379355 10.710153 36 H 6.048345 4.892944 4.047940 2.562490 9.713029 37 H 10.054410 8.032047 8.076294 3.348298 7.734667 38 H 11.853189 9.949978 9.785364 4.090176 5.634100 39 H 13.958142 12.179162 11.879110 5.838686 3.489160 40 H 12.516023 11.288041 10.588502 4.859939 3.492936 41 H 10.093401 8.813121 8.148612 2.473003 5.652677 42 H 3.932063 3.306639 2.066921 4.959693 12.149499 43 H 4.155090 2.788913 2.084426 5.109007 12.443524 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615561 1.517726 0.000000 15 C 4.686843 4.132750 2.686098 1.563381 0.000000 16 C 5.084472 5.053713 3.897171 2.591247 1.483585 17 C 5.847886 5.775386 4.999213 3.828872 2.455606 18 C 6.439362 5.931831 5.313708 4.368638 2.813880 19 C 5.895243 5.007898 4.508552 3.878459 2.422868 20 C 4.925098 3.926901 3.180542 2.682216 1.473387 21 C 5.491762 4.803321 2.599232 1.472408 1.580950 22 C 6.619234 6.183608 3.883943 2.623135 2.681556 23 C 8.507469 8.410337 6.087211 4.796355 4.887140 24 C 8.804581 8.387378 6.040894 4.837710 4.725725 25 C 10.205468 9.659036 7.320155 6.190958 5.956591 26 C 11.289884 10.874746 8.486773 7.335912 7.195362 27 C 12.582510 12.067848 9.693364 8.585897 8.363922 28 C 12.895331 12.180142 9.884490 8.852862 8.488336 29 C 11.965409 11.114254 8.908444 7.936705 7.474137 30 C 10.600764 9.810969 7.582517 6.567891 6.143265 31 C 14.292706 13.517296 11.244693 10.247858 9.844497 32 H 1.080122 3.133693 4.462259 4.879609 5.460919 33 H 3.147863 1.079564 2.879458 4.061532 4.428818 34 H 5.126839 5.450691 4.160450 2.760789 2.222187 35 H 7.508969 6.985544 6.339664 5.355440 3.795521 36 H 5.968710 4.908459 2.759576 2.182834 2.211310 37 H 9.279251 9.333675 7.032228 5.738468 5.863270 38 H 11.217919 10.984768 8.575612 7.390826 7.389223 39 H 13.433977 13.003520 10.601050 9.479392 9.313296 40 H 12.393769 11.396978 9.300607 8.416589 7.856917 41 H 9.925064 9.005151 6.882759 5.942489 5.413604 42 H 4.143624 2.666275 1.086811 2.174709 2.892607 43 H 3.900790 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723983 4.034377 3.615486 2.644891 22 C 3.105662 4.125768 4.617399 4.556171 3.865313 23 C 4.750416 5.575499 6.279834 6.589991 6.129374 24 C 4.831552 5.532053 5.924147 6.115338 5.739774 25 C 6.072915 6.588074 6.783643 7.001593 6.786418 26 C 7.186127 7.701068 8.006902 8.321097 8.112615 27 C 8.377365 8.781002 8.950173 9.268031 9.160118 28 C 8.614283 8.901240 8.841555 9.081852 9.078198 29 C 7.718767 7.966607 7.758183 7.896290 7.921138 30 C 6.409063 6.761159 6.653634 6.767123 6.688998 31 C 9.972597 10.183878 10.038392 10.283381 10.352319 32 H 5.621801 6.317608 7.038463 6.644138 5.774739 33 H 5.519304 6.145090 6.051972 4.955762 3.927657 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345907 3.672898 2.713335 37 H 5.576512 6.345852 7.138293 7.554679 7.138183 38 H 7.280679 7.885945 8.374885 8.740790 8.453090 39 H 9.261347 9.674511 9.915141 10.283298 10.167957 40 H 8.182028 8.328599 7.933714 7.997191 8.113856 41 H 5.817741 6.132846 5.871358 5.859777 5.798997 42 H 4.297555 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886939 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276742 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133103 3.767881 2.484989 1.399533 31 C 8.825627 7.727407 6.625283 5.707724 4.232133 32 H 6.319297 7.334488 9.050980 9.470185 10.900878 33 H 5.016721 6.466795 8.799947 8.614409 9.790483 34 H 2.972919 3.099933 4.335902 4.720458 6.054369 35 H 4.843411 5.226934 6.636054 6.188682 6.854074 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288760 4.841719 2.741827 2.737994 2.161346 39 H 8.219625 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153845 5.890043 4.632145 3.404443 41 H 4.471622 3.735336 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216419 7.363219 43 H 3.069493 4.100688 6.082482 6.126104 7.404698 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926449 13.246252 13.629267 12.750261 11.375224 33 H 11.061274 12.185218 12.180847 11.044587 9.796906 34 H 7.023964 8.288283 8.698331 7.945555 6.617000 35 H 8.030810 8.851998 8.650759 7.577619 6.605701 36 H 6.242934 7.309323 7.307134 6.232014 4.945367 37 H 2.926789 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608558 9.725875 9.766386 8.692754 7.427749 43 H 8.476823 9.696891 9.971569 9.082857 7.770756 31 32 33 34 35 31 C 0.000000 32 H 15.040168 0.000000 33 H 13.469716 4.162744 0.000000 34 H 10.087995 5.528101 6.065100 0.000000 35 H 9.758324 8.079740 7.050449 4.189702 0.000000 36 H 8.624445 6.893187 4.890314 3.982095 5.083998 37 H 6.627245 9.743400 9.777979 5.035205 7.434776 38 H 4.584661 11.783579 11.266711 6.958234 8.471125 39 H 2.673483 14.059860 13.158234 9.092046 9.804589 40 H 2.675253 13.221498 11.231837 8.530798 7.677428 41 H 4.599849 10.745029 8.923167 6.177804 5.855919 42 H 11.072874 5.192954 2.573867 4.775424 6.225501 43 H 11.332245 4.806734 3.537303 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584393 2.284657 0.000000 39 H 8.301338 4.713442 2.456809 0.000000 40 H 6.560949 6.321015 4.954261 4.298536 0.000000 41 H 4.160472 4.771170 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826206 10.684093 8.967535 43 H 3.207753 6.965525 8.488075 10.552107 9.535291 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165620 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237904 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9897673195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9556837939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000023 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001143 -0.000000217 0.000000145 2 9 -0.000000316 -0.000001912 0.000000000 3 9 -0.000001176 0.000000685 -0.000000135 4 8 0.000000960 0.000000334 0.000000066 5 1 0.000001060 0.000000388 0.000000139 6 7 0.000000041 0.000001212 -0.000000058 7 7 0.000000798 0.000000821 0.000000075 8 7 0.000000171 0.000001230 -0.000000059 9 7 0.000000108 0.000000004 0.000000057 10 7 -0.000000724 -0.000000844 -0.000000083 11 6 0.000000612 0.000000872 0.000000086 12 6 -0.000000339 0.000001458 -0.000000059 13 6 0.000000135 0.000001281 -0.000000021 14 6 0.000000314 0.000000706 0.000000048 15 6 -0.000000319 -0.000000049 -0.000000082 16 6 -0.000000049 -0.000000684 0.000000005 17 6 -0.000000426 -0.000001235 -0.000000010 18 6 -0.000001258 -0.000001147 -0.000000133 19 6 -0.000001376 -0.000000366 -0.000000168 20 6 -0.000000911 0.000000060 -0.000000115 21 6 0.000000023 0.000000412 0.000000078 22 6 0.000000379 0.000000111 0.000000001 23 6 0.000001085 -0.000000412 0.000000143 24 6 0.000000502 -0.000000281 0.000000080 25 6 0.000000200 -0.000000384 0.000000047 26 6 0.000000689 -0.000000588 0.000000038 27 6 0.000000417 -0.000000781 0.000000090 28 6 -0.000000253 -0.000000665 -0.000000101 29 6 -0.000000713 -0.000000332 -0.000000145 30 6 -0.000000515 -0.000000344 -0.000000093 31 6 -0.000000658 -0.000000623 0.000000137 32 1 0.000000952 0.000000650 0.000000087 33 1 -0.000000752 0.000001688 -0.000000148 34 1 0.000000525 -0.000000830 0.000000076 35 1 -0.000001538 -0.000001477 -0.000000139 36 1 -0.000000396 0.000000797 -0.000000083 37 1 0.000001524 -0.000000728 0.000000217 38 1 0.000001220 -0.000000685 0.000000182 39 1 0.000000766 -0.000000885 0.000000161 40 1 -0.000001292 -0.000000288 -0.000000137 41 1 -0.000000840 -0.000000106 -0.000000108 42 1 -0.000000349 0.000001506 -0.000000095 43 1 0.000000576 0.000001646 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000683 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 0.000000069 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -6.37D-12 DEPred=-1.04D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.07695024D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26538479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53379 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60238 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 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R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 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-0.00723 D96 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.540217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669451 5.269963 7.278460 2 9 0 -1.115075 8.032225 3.889853 3 9 0 3.891434 9.710677 3.949350 4 8 0 3.114459 5.648255 4.846611 5 1 0 3.310378 5.419889 3.916279 6 7 0 5.280815 7.424221 0.936347 7 7 0 4.419076 6.009483 2.463458 8 7 0 4.982860 7.078425 3.075677 9 7 0 2.048213 7.513500 8.466227 10 7 0 -0.476264 9.384170 15.405955 11 6 0 4.621308 6.267844 1.183449 12 6 0 5.485277 7.908074 2.148391 13 6 0 4.947645 7.189118 4.523494 14 6 0 3.542135 6.942830 5.040576 15 6 0 2.431905 8.038004 4.930396 16 6 0 1.069208 7.566273 4.581757 17 6 0 0.118720 8.445195 4.213902 18 6 0 0.358918 9.865693 4.401065 19 6 0 1.646240 10.254521 4.347232 20 6 0 2.669017 9.406425 4.438392 21 6 0 3.080844 7.565707 6.292463 22 6 0 2.302014 6.892524 7.351509 23 6 0 1.021287 5.485268 8.851864 24 6 0 1.322173 6.728964 9.333532 25 6 0 0.937301 7.281655 10.646642 26 6 0 0.399084 6.469699 11.652141 27 6 0 0.031832 7.005712 12.875834 28 6 0 0.204968 8.373551 13.114575 29 6 0 0.748739 9.193466 12.120333 30 6 0 1.110701 8.647297 10.898923 31 6 0 -0.171836 8.933079 14.382088 32 1 0 4.280428 5.596787 0.408758 33 1 0 5.976177 8.836682 2.397716 34 1 0 0.844798 6.509531 4.642336 35 1 0 -0.460534 10.489169 4.752774 36 1 0 3.714561 8.343877 6.705537 37 1 0 0.453193 4.697179 9.323752 38 1 0 0.274053 5.404829 11.488687 39 1 0 -0.382881 6.370411 13.650173 40 1 0 0.883568 10.252702 12.308034 41 1 0 1.532883 9.275228 10.123510 42 1 0 5.318203 8.173758 4.796129 43 1 0 5.597721 6.424140 4.956817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183274 0.000000 3 F 5.978304 5.280707 0.000000 4 O 2.853952 4.948500 4.232262 0.000000 5 H 3.744246 5.139030 4.330079 0.977780 0.000000 6 N 7.609546 7.071088 4.029448 4.810127 4.096336 7 N 5.593887 6.062418 4.023073 2.740790 1.920292 8 N 5.649123 6.225546 2.980481 2.944913 2.500910 9 N 2.566653 5.587366 5.350442 4.209233 5.165104 10 N 9.358791 11.612770 12.265284 11.762232 12.730547 11 C 6.845319 6.583597 4.476162 4.009144 3.147368 12 C 6.916485 6.827353 3.005523 4.243577 3.747890 13 C 4.692499 6.153772 2.793472 2.416451 2.485866 14 C 3.363562 4.919405 2.995624 1.377118 1.907120 15 C 3.709015 3.696462 2.427038 2.486725 2.941883 16 C 3.592428 2.338147 3.600467 2.816380 3.173747 17 C 4.677433 1.340821 3.988082 4.147004 4.407690 18 C 5.578317 2.407405 3.564652 5.057499 5.358293 19 C 5.782599 3.573886 2.344135 4.860322 5.131154 20 C 5.116194 4.063087 1.351308 3.806430 4.071415 21 C 2.869610 4.857562 3.278434 2.401716 3.209902 22 C 1.743036 4.995846 4.694990 2.912523 3.871209 23 C 1.715247 5.972653 7.080005 4.522166 5.440975 24 C 2.544132 6.105105 6.669417 4.951028 5.917201 25 C 3.990940 7.101394 7.712378 6.406901 7.375328 26 C 4.709807 8.061468 9.057231 7.373145 8.331944 27 C 6.084834 9.116851 10.094329 8.707106 9.671469 28 C 6.770318 9.324940 9.968916 9.178868 10.147726 29 C 6.299629 8.518397 8.769778 8.430433 9.386607 30 C 4.982603 7.379664 7.560411 7.045550 8.000754 31 C 8.201847 10.572995 11.223050 10.607315 11.575901 32 H 7.356413 6.867374 5.441617 4.588754 3.643486 33 H 7.422334 7.291055 2.741823 4.934834 4.592058 34 H 3.027495 2.593439 4.473204 2.436162 2.791695 35 H 6.177057 2.685075 4.493458 6.018624 6.373155 36 H 3.736263 5.599160 3.081557 3.328980 4.061161 37 H 2.447567 6.565764 8.114238 5.294495 6.158456 38 H 4.437492 8.159361 9.405710 7.228025 8.158484 39 H 6.783935 9.927818 11.114545 9.500295 10.454298 40 H 7.123336 8.932573 8.899925 9.047135 9.983339 41 H 4.914785 6.885870 6.623642 6.595603 7.520163 42 H 5.282744 6.498341 2.261598 3.352193 3.519842 43 H 4.706746 6.984696 3.837673 2.603984 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626937 6.153005 0.000000 10 N 15.695698 14.242931 13.680433 7.617888 0.000000 11 C 1.353964 1.321390 2.090045 7.823767 15.426484 12 C 1.320973 2.200158 1.341864 7.203065 14.611017 13 C 3.610250 2.432010 1.452469 4.904801 12.355767 14 C 4.483241 2.877794 2.440267 3.780549 11.381948 15 C 4.944234 3.761586 3.296687 3.595055 10.954768 16 C 5.571969 4.258216 4.221723 4.006287 11.084064 17 C 6.199353 5.243072 5.179138 4.761645 11.247121 18 C 6.495393 5.925332 5.559348 4.991198 11.047035 19 C 5.731917 5.409027 4.778857 4.963959 11.294152 20 C 4.797390 4.301429 3.553935 4.493553 11.409676 21 C 5.792053 4.344419 3.768663 2.407136 9.950656 22 C 7.092974 5.399515 5.050172 1.301008 8.877005 23 C 9.195572 7.254757 7.183073 2.305866 7.771757 24 C 9.309509 7.570097 7.258339 1.376534 6.867228 25 C 10.638434 8.983634 8.586464 2.458066 5.391641 26 C 11.814003 10.040121 9.743576 3.736200 4.832339 27 C 13.049074 11.342748 10.980028 4.875271 3.509521 28 C 13.227800 11.695889 11.193081 5.073892 2.595351 29 C 12.196373 10.810382 10.208182 4.226513 3.511739 30 C 10.869163 9.437186 8.868943 2.842962 4.834747 31 C 14.587530 13.102581 12.563660 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577842 16.182901 33 H 2.148063 3.228303 2.130207 7.348915 14.530933 34 H 5.852287 4.215806 4.461123 4.132590 11.218923 35 H 7.544675 7.008506 6.639004 5.379419 10.710347 36 H 6.048345 4.892951 4.047942 2.562474 9.713007 37 H 10.054416 8.032061 8.076302 3.348298 7.734660 38 H 11.853165 9.949954 9.785322 4.090159 5.634103 39 H 13.958128 12.179148 11.879074 5.838678 3.489160 40 H 12.516045 11.288065 10.588515 4.859950 3.492936 41 H 10.093424 8.813149 8.148634 2.473022 5.652677 42 H 3.932063 3.306639 2.066921 4.959677 12.149459 43 H 4.155090 2.788904 2.084425 5.108979 12.443454 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539106 0.000000 14 C 4.061730 3.615554 1.517726 0.000000 15 C 4.686850 4.132737 2.686098 1.563380 0.000000 16 C 5.084470 5.053688 3.897168 2.591248 1.483584 17 C 5.847888 5.775358 4.999209 3.828872 2.455604 18 C 6.439374 5.931810 5.313705 4.368635 2.813878 19 C 5.895265 5.007886 4.508551 3.878458 2.422870 20 C 4.925119 3.926892 3.180541 2.682213 1.473386 21 C 5.491767 4.803316 2.599234 1.472408 1.580953 22 C 6.619239 6.183603 3.883942 2.623136 2.681564 23 C 8.507477 8.410335 6.087214 4.796361 4.887148 24 C 8.804588 8.387370 6.040881 4.837710 4.725748 25 C 10.205476 9.659025 7.320134 6.190956 5.956625 26 C 11.289882 10.874720 8.486729 7.335898 7.195401 27 C 12.582511 12.067822 9.693319 8.585886 8.363968 28 C 12.895341 12.180128 9.884459 8.852858 8.488382 29 C 11.965429 11.114255 8.908433 7.936711 7.474178 30 C 10.600783 9.810972 7.582514 6.567900 6.143300 31 C 14.292718 13.517282 11.244659 10.247854 9.844548 32 H 1.080122 3.133693 4.462258 4.879615 5.460932 33 H 3.147863 1.079565 2.879458 4.061521 4.428795 34 H 5.126826 5.450663 4.160447 2.760791 2.222187 35 H 7.508981 6.985523 6.339662 5.355438 3.795519 36 H 5.968715 4.908456 2.759579 2.182833 2.211310 37 H 9.279262 9.333677 7.032236 5.738476 5.863275 38 H 11.217904 10.984727 8.575550 7.390801 7.389257 39 H 13.433973 13.003486 10.600993 9.479376 9.313345 40 H 12.393797 11.396989 9.300610 8.416602 7.856958 41 H 9.925091 9.005168 6.882778 5.942507 5.413631 42 H 4.143624 2.666274 1.086811 2.174708 2.892607 43 H 3.900784 3.178358 1.093416 2.121671 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345840 0.000000 20 C 2.442561 2.734661 2.355605 1.331784 0.000000 21 C 2.640680 3.723989 4.034377 3.615485 2.644886 22 C 3.105685 4.125790 4.617410 4.556176 3.865313 23 C 4.750441 5.575525 6.279845 6.589996 6.129374 24 C 4.831608 5.532120 5.924200 6.115370 5.739789 25 C 6.072992 6.588175 6.783731 7.001649 6.786447 26 C 7.186227 7.701207 8.007027 8.321175 8.112652 27 C 8.377475 8.781157 8.950317 9.268123 9.160163 28 C 8.614383 8.901379 8.841687 9.081939 9.078244 29 C 7.718846 7.966712 7.758282 7.896356 7.921176 30 C 6.409127 6.761241 6.653707 6.767172 6.689027 31 C 9.972705 10.184030 10.038540 10.283479 10.352371 32 H 5.621808 6.317622 7.038488 6.644171 5.774768 33 H 5.519269 6.145047 6.051931 4.955728 3.927630 34 H 1.082004 2.111288 3.399722 3.841138 3.429484 35 H 3.303434 2.191746 1.088083 2.158245 3.326448 36 H 3.480374 4.375910 4.345901 3.672889 2.713322 37 H 5.576531 6.345870 7.138296 7.554678 7.138180 38 H 7.280783 7.886093 8.375016 8.740869 8.453123 39 H 9.261469 9.674685 9.915304 10.283401 10.168007 40 H 8.182098 8.328689 7.933801 7.997252 8.113894 41 H 5.817778 6.132885 5.871389 5.859799 5.799015 42 H 4.297552 5.239016 5.254829 4.244337 2.943745 43 H 4.685357 5.886937 6.292710 5.536931 4.211899 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861516 3.587724 2.540726 1.475755 0.000000 26 C 6.092554 4.721795 3.032786 2.509036 1.399992 27 C 7.276732 5.973667 4.413966 3.780142 2.421841 28 C 7.447448 6.309039 5.213373 4.271897 2.796291 29 C 6.484781 5.518032 4.950546 3.764154 2.421228 30 C 5.125502 4.133110 3.767873 2.484989 1.399533 31 C 8.825626 7.727408 6.625279 5.707724 4.232132 32 H 6.319306 7.334497 9.050993 9.470199 10.900896 33 H 5.016711 6.466784 8.799940 8.614393 9.790463 34 H 2.972932 3.099964 4.335941 4.720525 6.054454 35 H 4.843411 5.226945 6.636065 6.188742 6.854179 36 H 1.085254 2.125793 4.475722 3.903565 4.936983 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288737 4.841705 2.741836 2.737990 2.161345 39 H 8.219611 6.866908 5.077295 4.655014 3.405061 40 H 6.945147 6.153855 5.890035 4.632145 3.404443 41 H 4.471640 3.735349 4.030212 2.674308 2.145395 42 H 2.759442 4.155590 6.491568 6.216406 7.363196 43 H 3.069494 4.100685 6.082485 6.126080 7.404658 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722770 32 H 11.926460 13.246267 13.629291 12.750291 11.375251 33 H 11.061237 12.185181 12.180822 11.044578 9.796900 34 H 7.024073 8.288401 8.698435 7.945638 6.617070 35 H 8.030961 8.852174 8.650922 7.577738 6.605786 36 H 6.242902 7.309291 7.307113 6.232008 4.945365 37 H 2.926798 4.257247 5.286555 5.303283 4.303128 38 H 1.084573 2.132058 3.385498 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154580 1.084155 2.148141 41 H 3.390163 3.870290 3.394532 2.146828 1.083421 42 H 8.608510 9.725825 9.766352 8.692743 7.427746 43 H 8.476748 9.696812 9.971509 9.082827 7.770740 31 32 33 34 35 31 C 0.000000 32 H 15.040194 0.000000 33 H 13.469690 4.162744 0.000000 34 H 10.088107 5.528095 6.065064 0.000000 35 H 9.758507 8.079765 7.050409 4.189702 0.000000 36 H 8.624424 6.893194 4.890306 3.982105 5.083993 37 H 6.627237 9.743415 9.777976 5.035239 7.434776 38 H 4.584663 11.783578 11.266659 6.958350 8.471284 39 H 2.673483 14.059872 13.158188 9.092176 9.804790 40 H 2.675253 13.221535 11.231839 8.530871 7.677531 41 H 4.599850 10.745061 8.923177 6.177848 5.855951 42 H 11.072837 5.192954 2.573866 4.775422 6.225497 43 H 11.332180 4.806726 3.537314 4.764081 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584347 2.284689 0.000000 39 H 8.301299 4.713453 2.456813 0.000000 40 H 6.560954 6.320997 4.954262 4.298536 0.000000 41 H 4.160490 4.771150 4.292825 4.954338 2.479761 42 H 2.499289 7.500286 8.826141 10.684031 8.967538 43 H 3.207756 6.965535 8.487978 10.552010 9.535278 41 42 43 41 H 0.000000 42 H 6.627434 0.000000 43 H 7.165635 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237872 0.0641714 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9872591534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9531756731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000134 0.000084 -0.000058 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3335 1229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2491 1736. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001381 -0.000000143 -0.000000017 2 9 -0.000000081 -0.000001723 0.000000035 3 9 -0.000001009 0.000000920 -0.000000271 4 8 0.000001082 0.000000550 0.000000601 5 1 0.000001266 0.000000447 0.000000013 6 7 -0.000000457 0.000001319 0.000000300 7 7 0.000000581 0.000000953 -0.000000102 8 7 0.000000154 0.000001378 0.000000398 9 7 0.000000141 0.000000078 -0.000000161 10 7 -0.000000854 -0.000000797 0.000000006 11 6 0.000001033 0.000000771 -0.000000286 12 6 0.000000028 0.000001274 -0.000000513 13 6 0.000000280 0.000001398 -0.000000002 14 6 -0.000000187 -0.000000549 -0.000000164 15 6 0.000000330 0.000000783 0.000000375 16 6 0.000000018 -0.000000924 0.000000263 17 6 -0.000000710 -0.000001548 0.000000036 18 6 -0.000001048 -0.000000430 -0.000000123 19 6 -0.000001574 -0.000001120 -0.000000060 20 6 -0.000001527 0.000000267 -0.000000263 21 6 -0.000000089 0.000000607 -0.000000832 22 6 0.000000134 0.000000088 0.000000335 23 6 0.000001206 -0.000000685 0.000000206 24 6 0.000000373 -0.000000281 0.000000080 25 6 0.000000268 -0.000000485 -0.000000069 26 6 0.000000571 -0.000000623 0.000000381 27 6 0.000000444 -0.000000867 -0.000000100 28 6 -0.000000404 -0.000000365 0.000000310 29 6 -0.000000717 -0.000000533 -0.000000135 30 6 -0.000000422 0.000000040 0.000000134 31 6 -0.000000383 -0.000000866 -0.000000535 32 1 0.000000825 0.000000709 0.000000179 33 1 -0.000000691 0.000001589 -0.000000120 34 1 0.000000502 -0.000000745 0.000000130 35 1 -0.000001586 -0.000001592 -0.000000226 36 1 -0.000000427 0.000000699 -0.000000012 37 1 0.000001573 -0.000000666 0.000000166 38 1 0.000001123 -0.000000597 0.000000204 39 1 0.000000714 -0.000000851 0.000000036 40 1 -0.000001277 -0.000000357 -0.000000175 41 1 -0.000000839 -0.000000152 -0.000000035 42 1 -0.000000221 0.000001383 -0.000000055 43 1 0.000000475 0.000001647 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001723 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000165 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 5.87D-11 DEPred=-5.54D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.54563004D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33593 0.66407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60238 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.513289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669508 5.269949 7.278472 2 9 0 -1.115089 8.032209 3.889923 3 9 0 3.891411 9.710681 3.949319 4 8 0 3.114475 5.648256 4.846612 5 1 0 3.310394 5.419888 3.916280 6 7 0 5.280796 7.424222 0.936329 7 7 0 4.419076 6.009484 2.463451 8 7 0 4.982858 7.078431 3.075664 9 7 0 2.048226 7.513500 8.466225 10 7 0 -0.476313 9.384186 15.405926 11 6 0 4.621299 6.267840 1.183440 12 6 0 5.485264 7.908079 2.148370 13 6 0 4.947650 7.189129 4.523480 14 6 0 3.542144 6.942832 5.040572 15 6 0 2.431910 8.038004 4.930404 16 6 0 1.069208 7.566267 4.581789 17 6 0 0.118709 8.445184 4.213950 18 6 0 0.358904 9.865684 4.401108 19 6 0 1.646224 10.254514 4.347252 20 6 0 2.669007 9.406426 4.438392 21 6 0 3.080863 7.565709 6.292462 22 6 0 2.302042 6.892522 7.351513 23 6 0 1.021335 5.485253 8.851872 24 6 0 1.322196 6.728959 9.333533 25 6 0 0.937308 7.281653 10.646637 26 6 0 0.399024 6.469712 11.652112 27 6 0 0.031759 7.005730 12.875799 28 6 0 0.204948 8.373559 13.114558 29 6 0 0.748784 9.193459 12.120340 30 6 0 1.110758 8.647286 10.898936 31 6 0 -0.171872 8.933092 14.382064 32 1 0 4.280415 5.596779 0.408755 33 1 0 5.976162 8.836690 2.397688 34 1 0 0.844804 6.509524 4.642371 35 1 0 -0.460545 10.489157 4.752832 36 1 0 3.714583 8.343879 6.705533 37 1 0 0.453257 4.697155 9.323764 38 1 0 0.273945 5.404850 11.488645 39 1 0 -0.383008 6.370440 13.650118 40 1 0 0.883653 10.252688 12.308055 41 1 0 1.532989 9.275206 10.123541 42 1 0 5.318204 8.173771 4.796110 43 1 0 5.597732 6.424157 4.956802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183273 0.000000 3 F 5.978311 5.280704 0.000000 4 O 2.853943 4.948505 4.232264 0.000000 5 H 3.744239 5.139048 4.330078 0.977780 0.000000 6 N 7.609538 7.071118 4.029441 4.810126 4.096333 7 N 5.593877 6.062444 4.023070 2.740789 1.920289 8 N 5.649114 6.225566 2.980482 2.944913 2.500907 9 N 2.566653 5.587322 5.350455 4.209231 5.165102 10 N 9.358793 11.612674 12.265294 11.762230 12.730545 11 C 6.845310 6.583631 4.476156 4.009143 3.147365 12 C 6.916478 6.827377 3.005521 4.243577 3.747887 13 C 4.692488 6.153778 2.793479 2.416451 2.485863 14 C 3.363555 4.919406 2.995631 1.377117 1.907118 15 C 3.709017 3.696463 2.427039 2.486728 2.941890 16 C 3.592428 2.338148 3.600466 2.816384 3.173761 17 C 4.677433 1.340821 3.988081 4.147009 4.407706 18 C 5.578322 2.407405 3.564652 5.057504 5.358307 19 C 5.782601 3.573883 2.344135 4.860323 5.131161 20 C 5.116198 4.063086 1.351309 3.806432 4.071420 21 C 2.869608 4.857554 3.278446 2.401717 3.209903 22 C 1.743036 4.995826 4.695001 2.912521 3.871208 23 C 1.715247 5.972624 7.080014 4.522159 5.440968 24 C 2.544132 6.105056 6.669429 4.951025 5.917198 25 C 3.990940 7.101328 7.712390 6.406898 7.375325 26 C 4.709808 8.061360 9.057244 7.373148 8.331945 27 C 6.084835 9.116737 10.094340 8.707107 9.671469 28 C 6.770320 9.324855 9.968927 9.178866 10.147724 29 C 6.299631 8.518351 8.769789 8.430427 9.386602 30 C 4.982606 7.379633 7.560424 7.045544 8.000748 31 C 8.201849 10.572903 11.223060 10.607313 11.575898 32 H 7.356403 6.867410 5.441609 4.588752 3.643483 33 H 7.422328 7.291076 2.741825 4.934834 4.592056 34 H 3.027492 2.593440 4.473202 2.436166 2.791711 35 H 6.177063 2.685076 4.493459 6.018628 6.373169 36 H 3.736259 5.599155 3.081579 3.328979 4.061161 37 H 2.447566 6.565739 8.114247 5.294485 6.158446 38 H 4.437494 8.159229 9.405726 7.228034 8.158490 39 H 6.783935 9.927680 11.114556 9.500298 10.454299 40 H 7.123339 8.932550 8.899935 9.047126 9.983332 41 H 4.914788 6.885881 6.623655 6.595593 7.520155 42 H 5.282735 6.498344 2.261610 3.352193 3.519840 43 H 4.706729 6.984700 3.837681 2.603984 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626937 6.153008 0.000000 10 N 15.695700 14.242931 13.680439 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823767 15.426482 12 C 1.320972 2.200158 1.341865 7.203070 14.611026 13 C 3.610250 2.432010 1.452469 4.904805 12.355779 14 C 4.483241 2.877794 2.440268 3.780549 11.381949 15 C 4.944241 3.761593 3.296692 3.595045 10.954749 16 C 5.571986 4.258233 4.221736 4.006259 11.084016 17 C 6.199379 5.243094 5.179155 4.761608 11.247048 18 C 6.495418 5.925352 5.559365 4.991168 11.046965 19 C 5.731933 5.409038 4.778867 4.963941 11.294109 20 C 4.797397 4.301436 3.553941 4.493548 11.409659 21 C 5.792054 4.344419 3.768663 2.407137 9.950657 22 C 7.092973 5.399513 5.050171 1.301007 8.877005 23 C 9.195566 7.254749 7.183068 2.305866 7.771760 24 C 9.309508 7.570095 7.258340 1.376535 6.867228 25 C 10.638435 8.983633 8.586467 2.458066 5.391642 26 C 11.814008 10.040125 9.743590 3.736206 4.832338 27 C 13.049079 11.342752 10.980042 4.875275 3.509521 28 C 13.227802 11.695889 11.193087 5.073892 2.595351 29 C 12.196370 10.810377 10.208178 4.226508 3.511739 30 C 10.869160 9.437180 8.868937 2.842955 4.834747 31 C 14.587531 13.102581 12.563666 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577839 16.182894 33 H 2.148062 3.228303 2.130206 7.348922 14.530947 34 H 5.852302 4.215822 4.461134 4.132560 11.218874 35 H 7.544701 7.008526 6.639019 5.379382 10.710257 36 H 6.048348 4.892951 4.047942 2.562481 9.713016 37 H 10.054406 8.032049 8.076294 3.348298 7.734666 38 H 11.853177 9.949966 9.785346 4.090171 5.634101 39 H 13.958136 12.179155 11.879093 5.838684 3.489160 40 H 12.516039 11.288056 10.588505 4.859942 3.492937 41 H 10.093417 8.813139 8.148619 2.473009 5.652677 42 H 3.932064 3.306640 2.066921 4.959684 12.149474 43 H 4.155091 2.788904 2.084425 5.108984 12.443472 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615556 1.517726 0.000000 15 C 4.686859 4.132743 2.686098 1.563380 0.000000 16 C 5.084490 5.053702 3.897171 2.591248 1.483585 17 C 5.847917 5.775379 4.999215 3.828873 2.455606 18 C 6.439400 5.931830 5.313710 4.368638 2.813880 19 C 5.895281 5.007900 4.508554 3.878459 2.422867 20 C 4.925127 3.926900 3.180544 2.682216 1.473386 21 C 5.491768 4.803318 2.599232 1.472408 1.580951 22 C 6.619238 6.183604 3.883940 2.623135 2.681560 23 C 8.507469 8.410332 6.087210 4.796356 4.887144 24 C 8.804585 8.387373 6.040884 4.837709 4.725739 25 C 10.205474 9.659030 7.320140 6.190956 5.956612 26 C 11.289883 10.874734 8.486752 7.335906 7.195382 27 C 12.582512 12.067836 9.693340 8.585892 8.363947 28 C 12.895340 12.180135 9.884469 8.852859 8.488365 29 C 11.965426 11.114254 8.908429 7.936706 7.474167 30 C 10.600779 9.810970 7.582506 6.567893 6.143292 31 C 14.292716 13.517289 11.244670 10.247855 9.844529 32 H 1.080122 3.133693 4.462258 4.879614 5.460940 33 H 3.147863 1.079564 2.879459 4.061524 4.428800 34 H 5.126844 5.450675 4.160449 2.760790 2.222188 35 H 7.509008 6.985544 6.339665 5.355439 3.795520 36 H 5.968717 4.908459 2.759576 2.182834 2.211310 37 H 9.279251 9.333670 7.032228 5.738469 5.863272 38 H 11.217910 10.984750 8.575587 7.390816 7.389238 39 H 13.433975 13.003505 10.601023 9.479385 9.313321 40 H 12.393791 11.396982 9.300595 8.416592 7.856949 41 H 9.925085 9.005158 6.882754 5.942495 5.413631 42 H 4.143626 2.666276 1.086811 2.174709 2.892604 43 H 3.900785 3.178359 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723982 4.034373 3.615481 2.644889 22 C 3.105670 4.125773 4.617398 4.556169 3.865314 23 C 4.750424 5.575504 6.279832 6.589988 6.129374 24 C 4.831580 5.532082 5.924170 6.115353 5.739785 25 C 6.072956 6.588123 6.783686 7.001623 6.786438 26 C 7.186171 7.701125 8.006953 8.321131 8.112636 27 C 8.377416 8.781071 8.950237 9.268075 9.160145 28 C 8.614339 8.901314 8.841626 9.081902 9.078230 29 C 7.718820 7.966675 7.758250 7.896337 7.921170 30 C 6.409109 6.761216 6.653686 6.767161 6.689025 31 C 9.972657 10.183960 10.038473 10.283438 10.352355 32 H 5.621828 6.317651 7.038515 6.644187 5.774775 33 H 5.519281 6.145066 6.051951 4.955743 3.927639 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375906 4.345900 3.672891 2.713331 37 H 5.576516 6.345852 7.138287 7.554673 7.138182 38 H 7.280717 7.885995 8.374929 8.740818 8.453106 39 H 9.261400 9.674583 9.915208 10.283343 10.167984 40 H 8.182083 8.328670 7.933785 7.997244 8.113892 41 H 5.817782 6.132894 5.871404 5.859811 5.799024 42 H 4.297553 5.239019 5.254831 4.244338 2.943747 43 H 4.685359 5.886941 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125497 4.133105 3.767879 2.484989 1.399533 31 C 8.825626 7.727408 6.625282 5.707724 4.232133 32 H 6.319306 7.334494 9.050982 9.470193 10.900890 33 H 5.016714 6.466787 8.799939 8.614399 9.790472 34 H 2.972925 3.099948 4.335919 4.720493 6.054415 35 H 4.843405 5.226931 6.636049 6.188705 6.854124 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288753 4.841715 2.741830 2.737993 2.161346 39 H 8.219621 6.866912 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890041 4.632145 3.404443 41 H 4.471628 3.735340 4.030220 2.674308 2.145395 42 H 2.759439 4.155589 6.491566 6.216412 7.363206 43 H 3.069489 4.100681 6.082477 6.126083 7.404666 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926454 13.246260 13.629285 12.750285 11.375246 33 H 11.061257 12.185202 12.180834 11.044579 9.796899 34 H 7.024014 8.288340 8.698391 7.945612 6.617050 35 H 8.030869 8.852074 8.650844 7.577697 6.605761 36 H 6.242922 7.309310 7.307121 6.232005 4.945360 37 H 2.926791 4.257244 5.286561 5.303294 4.303139 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608538 9.725852 9.766366 8.692739 7.427739 43 H 8.476781 9.696844 9.971524 9.082820 7.770726 31 32 33 34 35 31 C 0.000000 32 H 15.040187 0.000000 33 H 13.469703 4.162744 0.000000 34 H 10.088059 5.528113 6.065075 0.000000 35 H 9.758421 8.079794 7.050428 4.189703 0.000000 36 H 8.624432 6.893196 4.890310 3.982100 5.083990 37 H 6.627243 9.743401 9.777973 5.035219 7.434765 38 H 4.584661 11.783574 11.266690 6.958280 8.471176 39 H 2.673483 14.059864 13.158214 9.092105 9.804669 40 H 2.675253 13.221529 11.231833 8.530855 7.677511 41 H 4.599849 10.745057 8.923166 6.177849 5.855969 42 H 11.072851 5.192955 2.573868 4.775422 6.225497 43 H 11.332196 4.806726 3.537314 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584378 2.284665 0.000000 39 H 8.301323 4.713444 2.456810 0.000000 40 H 6.560942 6.321011 4.954261 4.298536 0.000000 41 H 4.160469 4.771165 4.292826 4.954337 2.479760 42 H 2.499287 7.500282 8.826183 10.684067 8.967522 43 H 3.207748 6.965524 8.488031 10.552056 9.535256 41 42 43 41 H 0.000000 42 H 6.627408 0.000000 43 H 7.165599 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237881 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9880639345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9539804534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000068 -0.000047 0.000032 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1870 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 325. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001232 -0.000000215 0.000000180 2 9 -0.000000300 -0.000001919 0.000000048 3 9 -0.000001193 0.000000688 -0.000000152 4 8 0.000000964 0.000000367 0.000000116 5 1 0.000001059 0.000000377 0.000000049 6 7 0.000000011 0.000001157 -0.000000052 7 7 0.000000755 0.000000950 0.000000135 8 7 0.000000074 0.000001119 -0.000000122 9 7 0.000000066 0.000000038 0.000000005 10 7 -0.000000791 -0.000000789 -0.000000065 11 6 0.000000500 0.000000966 0.000000005 12 6 -0.000000146 0.000001406 0.000000055 13 6 0.000000210 0.000001271 0.000000012 14 6 0.000000408 0.000000595 -0.000000061 15 6 -0.000000424 -0.000000030 0.000000094 16 6 0.000000024 -0.000000767 -0.000000003 17 6 -0.000000489 -0.000001071 -0.000000083 18 6 -0.000001295 -0.000001243 -0.000000113 19 6 -0.000001380 -0.000000419 -0.000000164 20 6 -0.000000847 0.000000193 -0.000000198 21 6 -0.000000013 0.000000448 0.000000024 22 6 0.000000353 0.000000057 0.000000035 23 6 0.000001129 -0.000000452 0.000000186 24 6 0.000000481 -0.000000286 0.000000035 25 6 0.000000245 -0.000000368 0.000000065 26 6 0.000000637 -0.000000581 0.000000131 27 6 0.000000417 -0.000000570 0.000000109 28 6 -0.000000316 -0.000000589 0.000000015 29 6 -0.000000797 -0.000000474 0.000000020 30 6 -0.000000464 -0.000000276 -0.000000034 31 6 -0.000000528 -0.000000815 -0.000000199 32 1 0.000000915 0.000000662 0.000000075 33 1 -0.000000734 0.000001699 -0.000000168 34 1 0.000000509 -0.000000847 0.000000125 35 1 -0.000001518 -0.000001481 -0.000000137 36 1 -0.000000354 0.000000807 -0.000000072 37 1 0.000001510 -0.000000747 0.000000211 38 1 0.000001218 -0.000000710 0.000000162 39 1 0.000000771 -0.000000875 0.000000114 40 1 -0.000001307 -0.000000318 -0.000000175 41 1 -0.000000833 -0.000000108 -0.000000126 42 1 -0.000000360 0.000001506 -0.000000105 43 1 0.000000603 0.000001644 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -7.50D-11 DEPred=-8.51D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.90027347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82049 0.17951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13501 0.00000 -0.00000 0.00000 0.00000 3.13501 D97 -0.00476 0.00000 -0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 0.00000 -0.00000 3.12383 D100 -0.01138 0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 -0.00000 -0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.346397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669540 5.269931 7.278488 2 9 0 -1.115079 8.032216 3.889944 3 9 0 3.891430 9.710672 3.949339 4 8 0 3.114476 5.648248 4.846609 5 1 0 3.310377 5.419890 3.916271 6 7 0 5.280775 7.424241 0.936320 7 7 0 4.419037 6.009504 2.463432 8 7 0 4.982847 7.078431 3.075652 9 7 0 2.048239 7.513492 8.466229 10 7 0 -0.476359 9.384208 15.405900 11 6 0 4.621254 6.267872 1.183422 12 6 0 5.485264 7.908080 2.148365 13 6 0 4.947655 7.189114 4.523471 14 6 0 3.542153 6.942822 5.040573 15 6 0 2.431921 8.037999 4.930418 16 6 0 1.069217 7.566268 4.581807 17 6 0 0.118722 8.445187 4.213967 18 6 0 0.358922 9.865686 4.401121 19 6 0 1.646243 10.254513 4.347264 20 6 0 2.669023 9.406420 4.438407 21 6 0 3.080882 7.565695 6.292470 22 6 0 2.302063 6.892508 7.351522 23 6 0 1.021361 5.485239 8.851885 24 6 0 1.322210 6.728950 9.333539 25 6 0 0.937311 7.281651 10.646637 26 6 0 0.399038 6.469711 11.652119 27 6 0 0.031761 7.005734 12.875799 28 6 0 0.204926 8.373569 13.114545 29 6 0 0.748751 9.193469 12.120321 30 6 0 1.110738 8.647289 10.898923 31 6 0 -0.171907 8.933108 14.382044 32 1 0 4.280350 5.596827 0.408731 33 1 0 5.976183 8.836678 2.397690 34 1 0 0.844808 6.509526 4.642397 35 1 0 -0.460524 10.489163 4.752843 36 1 0 3.714609 8.343861 6.705539 37 1 0 0.453285 4.697141 9.323779 38 1 0 0.273978 5.404845 11.488662 39 1 0 -0.382997 6.370445 13.650124 40 1 0 0.883601 10.252701 12.308025 41 1 0 1.532961 9.275209 10.123523 42 1 0 5.318219 8.173751 4.796107 43 1 0 5.597736 6.424132 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978311 5.280708 0.000000 4 O 2.853945 4.948500 4.232262 0.000000 5 H 3.744240 5.139027 4.330073 0.977780 0.000000 6 N 7.609545 7.071102 4.029433 4.810131 4.096340 7 N 5.593877 6.062404 4.023050 2.740788 1.920290 8 N 5.649115 6.225551 2.980472 2.944915 2.500911 9 N 2.566653 5.587311 5.350444 4.209234 5.165102 10 N 9.358792 11.612627 12.265274 11.762233 12.730545 11 C 6.845315 6.583593 4.476138 4.009146 3.147370 12 C 6.916483 6.827374 3.005521 4.243582 3.747894 13 C 4.692486 6.153773 2.793473 2.416450 2.485865 14 C 3.363555 4.919404 2.995627 1.377117 1.907118 15 C 3.709024 3.696462 2.427038 2.486728 2.941883 16 C 3.592441 2.338147 3.600468 2.816381 3.173748 17 C 4.677454 1.340821 3.988083 4.147004 4.407687 18 C 5.578344 2.407404 3.564652 5.057501 5.358290 19 C 5.782618 3.573884 2.344135 4.860322 5.131148 20 C 5.116206 4.063087 1.351309 3.806431 4.071411 21 C 2.869609 4.857558 3.278440 2.401717 3.209902 22 C 1.743036 4.995830 4.694995 2.912522 3.871208 23 C 1.715247 5.972631 7.080009 4.522161 5.440970 24 C 2.544132 6.105048 6.669419 4.951028 5.917198 25 C 3.990940 7.101307 7.712377 6.406901 7.375326 26 C 4.709808 8.061348 9.057231 7.373152 8.331948 27 C 6.084836 9.116715 10.094326 8.707112 9.671472 28 C 6.770320 9.324817 9.968910 9.178869 10.147724 29 C 6.299631 8.518303 8.769770 8.430429 9.386600 30 C 4.982605 7.379591 7.560406 7.045546 8.000746 31 C 8.201848 10.572860 11.223041 10.607316 11.575898 32 H 7.356408 6.867358 5.441588 4.588754 3.643486 33 H 7.422334 7.291089 2.741839 4.934841 4.592064 34 H 3.027500 2.593439 4.473206 2.436164 2.791701 35 H 6.177090 2.685075 4.493459 6.018627 6.373153 36 H 3.736258 5.599159 3.081570 3.328980 4.061161 37 H 2.447566 6.565749 8.114243 5.294487 6.158448 38 H 4.437495 8.159233 9.405716 7.228039 8.158495 39 H 6.783936 9.927665 11.114542 9.500303 10.454303 40 H 7.123338 8.932490 8.899913 9.047128 9.983328 41 H 4.914787 6.885830 6.623636 6.595594 7.520151 42 H 5.282731 6.498345 2.261608 3.352193 3.519842 43 H 4.706723 6.984695 3.837676 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153009 0.000000 10 N 15.695694 14.242928 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203072 14.611028 13 C 3.610250 2.432011 1.452469 4.904812 12.355794 14 C 4.483243 2.877788 2.440267 3.780550 11.381951 15 C 4.944238 3.761574 3.296688 3.595035 10.954729 16 C 5.571981 4.258206 4.221728 4.006245 11.083984 17 C 6.199363 5.243056 5.179140 4.761599 11.247011 18 C 6.495394 5.925311 5.559347 4.991164 11.046931 19 C 5.731911 5.409002 4.778851 4.963937 11.294083 20 C 4.797385 4.301408 3.553930 4.493540 11.409637 21 C 5.792053 4.344412 3.768661 2.407137 9.950657 22 C 7.092974 5.399509 5.050172 1.301007 8.877004 23 C 9.195570 7.254749 7.183070 2.305866 7.771759 24 C 9.309509 7.570093 7.258343 1.376535 6.867228 25 C 10.638434 8.983631 8.586470 2.458066 5.391641 26 C 11.814010 10.040127 9.743594 3.736206 4.832338 27 C 13.049079 11.342753 10.980046 4.875275 3.509521 28 C 13.227798 11.695886 11.193091 5.073892 2.595351 29 C 12.196364 10.810371 10.208182 4.226509 3.511738 30 C 10.869154 9.437174 8.868940 2.842956 4.834746 31 C 14.587527 13.102578 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228303 2.130206 7.348928 14.530954 34 H 5.852309 4.215806 4.461133 4.132540 11.218836 35 H 7.544675 7.008485 6.639002 5.379382 10.710220 36 H 6.048344 4.892945 4.047940 2.562486 9.713023 37 H 10.054413 8.032051 8.076297 3.348298 7.734665 38 H 11.853181 9.949970 9.785350 4.090170 5.634101 39 H 13.958138 12.179157 11.879098 5.838683 3.489160 40 H 12.516030 11.288048 10.588508 4.859943 3.492936 41 H 10.093409 8.813130 8.148621 2.473011 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149488 43 H 4.155090 2.788911 2.084426 5.109000 12.443505 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686845 4.132747 2.686099 1.563381 0.000000 16 C 5.084469 5.053706 3.897169 2.591247 1.483585 17 C 5.847880 5.775376 4.999211 3.828872 2.455605 18 C 6.439358 5.931822 5.313707 4.368637 2.813880 19 C 5.895243 5.007892 4.508552 3.878459 2.422868 20 C 4.925101 3.926898 3.180542 2.682215 1.473387 21 C 5.491763 4.803320 2.599233 1.472408 1.580951 22 C 6.619235 6.183607 3.883942 2.623135 2.681558 23 C 8.507472 8.410337 6.087212 4.796357 4.887143 24 C 8.804583 8.387376 6.040890 4.837710 4.725731 25 C 10.205470 9.659033 7.320150 6.190958 5.956600 26 C 11.289883 10.874738 8.486759 7.335907 7.195373 27 C 12.582510 12.067840 9.693350 8.585894 8.363935 28 C 12.895334 12.180138 9.884482 8.852861 8.488348 29 C 11.965415 11.114256 8.908443 7.936708 7.474147 30 C 10.600769 9.810972 7.582519 6.567895 6.143273 31 C 14.292709 13.517292 11.244684 10.247857 9.844510 32 H 1.080122 3.133693 4.462259 4.879610 5.460921 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126836 5.450686 4.160449 2.760789 2.222187 35 H 7.508964 6.985534 6.339664 5.355441 3.795521 36 H 5.968711 4.908458 2.759577 2.182833 2.211310 37 H 9.279255 9.333676 7.032230 5.738470 5.863272 38 H 11.217914 10.984754 8.575591 7.390817 7.389234 39 H 13.433976 13.003509 10.601031 9.479387 9.313311 40 H 12.393777 11.396984 9.300612 8.416594 7.856926 41 H 9.925071 9.005159 6.882770 5.942496 5.413608 42 H 4.143624 2.666275 1.086811 2.174709 2.892608 43 H 3.900789 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723986 4.034380 3.615488 2.644890 22 C 3.105669 4.125778 4.617407 4.556176 3.865314 23 C 4.750424 5.575512 6.279844 6.589997 6.129375 24 C 4.831569 5.532076 5.924169 6.115352 5.739779 25 C 6.072937 6.588107 6.783675 7.001614 6.786427 26 C 7.186159 7.701116 8.006949 8.321127 8.112628 27 C 8.377399 8.781055 8.950225 9.268065 9.160132 28 C 8.614311 8.901284 8.841600 9.081882 9.078212 29 C 7.718786 7.966636 7.758214 7.896311 7.921148 30 C 6.409078 6.761182 6.653657 6.767139 6.689005 31 C 9.972627 10.183925 10.038442 10.283414 10.352335 32 H 5.621800 6.317604 7.038461 6.644140 5.774743 33 H 5.519296 6.145078 6.051960 4.955752 3.927651 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375912 4.345909 3.672899 2.713332 37 H 5.576518 6.345862 7.138300 7.554683 7.138184 38 H 7.280714 7.885999 8.374936 8.740821 8.453102 39 H 9.261386 9.674571 9.915200 10.283336 10.167974 40 H 8.182042 8.328621 7.933738 7.997209 8.113865 41 H 5.817744 6.132851 5.871364 5.859782 5.799000 42 H 4.297555 5.239020 5.254834 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032784 2.509037 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796291 29 C 6.484777 5.518029 4.950551 3.764155 2.421228 30 C 5.125497 4.133106 3.767879 2.484989 1.399533 31 C 8.825626 7.727407 6.625281 5.707724 4.232132 32 H 6.319299 7.334490 9.050984 9.470189 10.900883 33 H 5.016719 6.466793 8.799945 8.614405 9.790478 34 H 2.972921 3.099940 4.335911 4.720474 6.054390 35 H 4.843415 5.226944 6.636067 6.188709 6.854115 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288752 4.841714 2.741831 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945139 6.153849 5.890040 4.632145 3.404443 41 H 4.471629 3.735341 4.030219 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216415 7.363213 43 H 3.069494 4.100687 6.082482 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246256 13.629273 12.750268 11.375231 33 H 11.061262 12.185207 12.180840 11.044587 9.796907 34 H 7.023995 8.288316 8.698357 7.945573 6.617014 35 H 8.030869 8.852064 8.650817 7.577658 6.605730 36 H 6.242924 7.309313 7.307128 6.232015 4.945369 37 H 2.926792 4.257245 5.286560 5.303292 4.303138 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725859 9.766377 8.692754 7.427752 43 H 8.476799 9.696867 9.971553 9.082853 7.770756 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088023 5.528100 6.065093 0.000000 35 H 9.758388 8.079736 7.050437 4.189702 0.000000 36 H 8.624440 6.893188 4.890312 3.982097 5.084002 37 H 6.627242 9.743405 9.777979 5.035213 7.434785 38 H 4.584661 11.783579 11.266694 6.958270 8.471189 39 H 2.673483 14.059863 13.158219 9.092084 9.804665 40 H 2.675253 13.221507 11.231841 8.530810 7.677458 41 H 4.599849 10.745037 8.923174 6.177807 5.855926 42 H 11.072864 5.192954 2.573867 4.775424 6.225502 43 H 11.332228 4.806732 3.537306 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584377 2.284669 0.000000 39 H 8.301325 4.713446 2.456810 0.000000 40 H 6.560955 6.321008 4.954261 4.298536 0.000000 41 H 4.160482 4.771163 4.292826 4.954337 2.479760 42 H 2.499287 7.500281 8.826182 10.684072 8.967541 43 H 3.207755 6.965527 8.488041 10.552076 9.535294 41 42 43 41 H 0.000000 42 H 6.627424 0.000000 43 H 7.165632 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889948460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549113353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000024 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1929 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1182 223. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001174 -0.000000236 0.000000098 2 9 -0.000000338 -0.000001884 -0.000000016 3 9 -0.000001155 0.000000732 -0.000000183 4 8 0.000001047 0.000000399 0.000000157 5 1 0.000001083 0.000000397 0.000000155 6 7 -0.000000125 0.000001239 -0.000000105 7 7 0.000000845 0.000000852 -0.000000021 8 7 0.000000108 0.000001254 0.000000136 9 7 0.000000128 -0.000000024 -0.000000001 10 7 -0.000000730 -0.000000882 -0.000000129 11 6 0.000000764 0.000000791 0.000000070 12 6 -0.000000319 0.000001390 -0.000000150 13 6 0.000000121 0.000001320 -0.000000010 14 6 0.000000141 0.000000433 0.000000045 15 6 -0.000000058 0.000000121 0.000000005 16 6 -0.000000084 -0.000000672 0.000000062 17 6 -0.000000361 -0.000001371 0.000000070 18 6 -0.000001193 -0.000000897 -0.000000109 19 6 -0.000001526 -0.000000524 -0.000000164 20 6 -0.000001028 0.000000020 -0.000000111 21 6 0.000000043 0.000000437 -0.000000185 22 6 0.000000274 0.000000222 0.000000070 23 6 0.000001093 -0.000000444 0.000000138 24 6 0.000000497 -0.000000257 0.000000113 25 6 0.000000189 -0.000000423 0.000000041 26 6 0.000000673 -0.000000592 0.000000006 27 6 0.000000369 -0.000001019 -0.000000047 28 6 -0.000000236 -0.000000635 -0.000000135 29 6 -0.000000576 -0.000000256 -0.000000285 30 6 -0.000000460 -0.000000335 -0.000000083 31 6 -0.000000725 -0.000000473 0.000000396 32 1 0.000000962 0.000000665 0.000000113 33 1 -0.000000744 0.000001731 -0.000000117 34 1 0.000000530 -0.000000798 0.000000045 35 1 -0.000001536 -0.000001521 -0.000000144 36 1 -0.000000429 0.000000760 -0.000000080 37 1 0.000001550 -0.000000728 0.000000215 38 1 0.000001143 -0.000000634 0.000000188 39 1 0.000000673 -0.000000893 0.000000170 40 1 -0.000001231 -0.000000274 -0.000000099 41 1 -0.000000789 -0.000000125 -0.000000060 42 1 -0.000000323 0.000001486 -0.000000078 43 1 0.000000559 0.000001647 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000686 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 0.000000101 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 4.73D-11 DEPred=-1.35D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.48747640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22345 0.77655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.288540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669524 5.269941 7.278479 2 9 0 -1.115087 8.032209 3.889939 3 9 0 3.891415 9.710678 3.949324 4 8 0 3.114478 5.648252 4.846610 5 1 0 3.310389 5.419889 3.916275 6 7 0 5.280787 7.424230 0.936324 7 7 0 4.419062 6.009492 2.463443 8 7 0 4.982854 7.078432 3.075657 9 7 0 2.048233 7.513496 8.466227 10 7 0 -0.476335 9.384198 15.405912 11 6 0 4.621282 6.267853 1.183431 12 6 0 5.485263 7.908081 2.148366 13 6 0 4.947653 7.189125 4.523475 14 6 0 3.542149 6.942828 5.040572 15 6 0 2.431915 8.038002 4.930411 16 6 0 1.069212 7.566266 4.581799 17 6 0 0.118713 8.445183 4.213963 18 6 0 0.358909 9.865683 4.401120 19 6 0 1.646229 10.254512 4.347260 20 6 0 2.669012 9.406423 4.438399 21 6 0 3.080873 7.565703 6.292465 22 6 0 2.302053 6.892515 7.351517 23 6 0 1.021348 5.485247 8.851877 24 6 0 1.322203 6.728954 9.333535 25 6 0 0.937310 7.281652 10.646636 26 6 0 0.399023 6.469714 11.652112 27 6 0 0.031752 7.005734 12.875795 28 6 0 0.204937 8.373565 13.114551 29 6 0 0.748776 9.193463 12.120333 30 6 0 1.110757 8.647286 10.898931 31 6 0 -0.171889 8.933101 14.382054 32 1 0 4.280391 5.596798 0.408744 33 1 0 5.976169 8.836687 2.397687 34 1 0 0.844807 6.509523 4.642384 35 1 0 -0.460538 10.489156 4.752845 36 1 0 3.714596 8.343871 6.705535 37 1 0 0.453271 4.697148 9.323770 38 1 0 0.273946 5.404851 11.488648 39 1 0 -0.383017 6.370446 13.650115 40 1 0 0.883642 10.252692 12.308044 41 1 0 1.532989 9.275205 10.123537 42 1 0 5.318209 8.173765 4.796106 43 1 0 5.597736 6.424149 4.956791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183279 0.000000 3 F 5.978312 5.280705 0.000000 4 O 2.853944 4.948504 4.232263 0.000000 5 H 3.744240 5.139042 4.330075 0.977780 0.000000 6 N 7.609541 7.071117 4.029437 4.810128 4.096336 7 N 5.593878 6.062432 4.023062 2.740788 1.920289 8 N 5.649115 6.225562 2.980477 2.944913 2.500909 9 N 2.566653 5.587313 5.350452 4.209233 5.165103 10 N 9.358793 11.612644 12.265286 11.762232 12.730545 11 C 6.845313 6.583621 4.476149 4.009144 3.147367 12 C 6.916480 6.827379 3.005521 4.243579 3.747890 13 C 4.692488 6.153777 2.793477 2.416451 2.485864 14 C 3.363555 4.919406 2.995630 1.377117 1.907118 15 C 3.709019 3.696463 2.427039 2.486728 2.941888 16 C 3.592432 2.338148 3.600467 2.816383 3.173757 17 C 4.677439 1.340821 3.988081 4.147008 4.407700 18 C 5.578329 2.407405 3.564652 5.057504 5.358302 19 C 5.782607 3.573883 2.344135 4.860322 5.131156 20 C 5.116201 4.063087 1.351309 3.806432 4.071417 21 C 2.869608 4.857555 3.278445 2.401717 3.209903 22 C 1.743036 4.995825 4.695000 2.912522 3.871208 23 C 1.715247 5.972621 7.080013 4.522160 5.440969 24 C 2.544132 6.105046 6.669426 4.951026 5.917198 25 C 3.990941 7.101311 7.712386 6.406900 7.375326 26 C 4.709808 8.061343 9.057240 7.373151 8.331948 27 C 6.084836 9.116715 10.094335 8.707110 9.671471 28 C 6.770321 9.324830 9.968921 9.178868 10.147724 29 C 6.299631 8.518326 8.769782 8.430427 9.386601 30 C 4.982606 7.379612 7.560417 7.045545 8.000748 31 C 8.201849 10.572875 11.223053 10.607315 11.575899 32 H 7.356406 6.867396 5.441600 4.588753 3.643484 33 H 7.422331 7.291084 2.741830 4.934837 4.592059 34 H 3.027493 2.593440 4.473203 2.436166 2.791708 35 H 6.177071 2.685076 4.493459 6.018628 6.373164 36 H 3.736259 5.599156 3.081578 3.328980 4.061161 37 H 2.447566 6.565737 8.114246 5.294486 6.158447 38 H 4.437495 8.159215 9.405723 7.228038 8.158494 39 H 6.783936 9.927659 11.114551 9.500302 10.454302 40 H 7.123338 8.932522 8.899926 9.047126 9.983330 41 H 4.914787 6.885861 6.623648 6.595593 7.520153 42 H 5.282734 6.498344 2.261610 3.352193 3.519841 43 H 4.706727 6.984699 3.837680 2.603983 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626936 6.153009 0.000000 10 N 15.695697 14.242930 13.680441 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426479 12 C 1.320973 2.200158 1.341865 7.203071 14.611026 13 C 3.610250 2.432010 1.452469 4.904808 12.355785 14 C 4.483242 2.877792 2.440268 3.780550 11.381950 15 C 4.944241 3.761587 3.296691 3.595040 10.954738 16 C 5.571987 4.258224 4.221734 4.006251 11.083998 17 C 6.199377 5.243082 5.179152 4.761601 11.247025 18 C 6.495413 5.925339 5.559360 4.991162 11.046941 19 C 5.731927 5.409026 4.778862 4.963937 11.294092 20 C 4.797394 4.301426 3.553937 4.493544 11.409647 21 C 5.792054 4.344417 3.768662 2.407137 9.950657 22 C 7.092974 5.399512 5.050171 1.301007 8.877004 23 C 9.195568 7.254750 7.183069 2.305865 7.771760 24 C 9.309509 7.570094 7.258342 1.376535 6.867228 25 C 10.638435 8.983632 8.586469 2.458066 5.391641 26 C 11.814010 10.040127 9.743593 3.736206 4.832338 27 C 13.049080 11.342754 10.980045 4.875275 3.509521 28 C 13.227801 11.695888 11.193089 5.073892 2.595351 29 C 12.196367 10.810374 10.208179 4.226508 3.511739 30 C 10.869157 9.437177 8.868937 2.842955 4.834747 31 C 14.587529 13.102580 12.563668 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182889 33 H 2.148062 3.228303 2.130206 7.348924 14.530950 34 H 5.852307 4.215817 4.461135 4.132550 11.218855 35 H 7.544695 7.008513 6.639014 5.379377 10.710229 36 H 6.048347 4.892949 4.047941 2.562483 9.713019 37 H 10.054409 8.032051 8.076295 3.348298 7.734666 38 H 11.853181 9.949970 9.785351 4.090172 5.634100 39 H 13.958138 12.179158 11.879097 5.838684 3.489160 40 H 12.516034 11.288052 10.588504 4.859941 3.492936 41 H 10.093412 8.813134 8.148618 2.473008 5.652677 42 H 3.932064 3.306640 2.066921 4.959686 12.149480 43 H 4.155090 2.788907 2.084426 5.108990 12.443486 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615558 1.517726 0.000000 15 C 4.686855 4.132745 2.686098 1.563381 0.000000 16 C 5.084485 5.053706 3.897171 2.591248 1.483585 17 C 5.847907 5.775381 4.999214 3.828873 2.455606 18 C 6.439388 5.931830 5.313709 4.368638 2.813880 19 C 5.895269 5.007899 4.508553 3.878459 2.422867 20 C 4.925118 3.926901 3.180543 2.682216 1.473387 21 C 5.491767 4.803319 2.599232 1.472408 1.580950 22 C 6.619237 6.183605 3.883941 2.623135 2.681559 23 C 8.507471 8.410334 6.087211 4.796356 4.887142 24 C 8.804585 8.387375 6.040887 4.837709 4.725734 25 C 10.205473 9.659031 7.320145 6.190957 5.956605 26 C 11.289884 10.874737 8.486757 7.335908 7.195376 27 C 12.582512 12.067839 9.693346 8.585893 8.363940 28 C 12.895338 12.180137 9.884475 8.852860 8.488356 29 C 11.965421 11.114253 8.908433 7.936706 7.474157 30 C 10.600775 9.810969 7.582510 6.567893 6.143283 31 C 14.292713 13.517290 11.244676 10.247856 9.844519 32 H 1.080122 3.133693 4.462258 4.879613 5.460935 33 H 3.147863 1.079564 2.879459 4.061526 4.428806 34 H 5.126843 5.450681 4.160450 2.760790 2.222188 35 H 7.508995 6.985543 6.339664 5.355439 3.795520 36 H 5.968715 4.908459 2.759576 2.182834 2.211310 37 H 9.279253 9.333673 7.032229 5.738470 5.863270 38 H 11.217913 10.984755 8.575593 7.390819 7.389234 39 H 13.433976 13.003509 10.601029 9.479387 9.313314 40 H 12.393785 11.396981 9.300599 8.416591 7.856938 41 H 9.925079 9.005156 6.882757 5.942494 5.413621 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900786 3.178357 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723983 4.034375 3.615483 2.644890 22 C 3.105668 4.125772 4.617399 4.556170 3.865314 23 C 4.750421 5.575502 6.279832 6.589989 6.129373 24 C 4.831572 5.532075 5.924164 6.115349 5.739781 25 C 6.072944 6.588110 6.783675 7.001615 6.786432 26 C 7.186160 7.701111 8.006941 8.321123 8.112630 27 C 8.377403 8.781054 8.950221 9.268064 9.160137 28 C 8.614323 8.901294 8.841607 9.081887 9.078220 29 C 7.718804 7.966655 7.758230 7.896322 7.921160 30 C 6.409094 6.761198 6.653670 6.767149 6.689016 31 C 9.972640 10.183938 10.038451 10.283422 10.352344 32 H 5.621820 6.317638 7.038499 6.644172 5.774764 33 H 5.519288 6.145073 6.051957 4.955748 3.927644 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375908 4.345903 3.672894 2.713332 37 H 5.576514 6.345851 7.138287 7.554674 7.138181 38 H 7.280709 7.885985 8.374921 8.740812 8.453102 39 H 9.261387 9.674566 9.915193 10.283332 10.167977 40 H 8.182065 8.328647 7.933762 7.997226 8.113879 41 H 5.817767 6.132877 5.871387 5.859798 5.799014 42 H 4.297553 5.239019 5.254832 4.244338 2.943747 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032784 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780142 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319304 7.334493 9.050983 9.470192 10.900888 33 H 5.016716 6.466789 8.799942 8.614402 9.790475 34 H 2.972923 3.099943 4.335913 4.720482 6.054402 35 H 4.843408 5.226933 6.636050 6.188700 6.854111 36 H 1.085254 2.125795 4.475724 3.903572 4.936993 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288754 4.841716 2.741830 2.737993 2.161346 39 H 8.219621 6.866913 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890041 4.632145 3.404443 41 H 4.471627 3.735339 4.030220 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216414 7.363209 43 H 3.069490 4.100683 6.082480 6.126089 7.404676 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926454 13.246259 13.629280 12.750279 11.375240 33 H 11.061261 12.185205 12.180836 11.044581 9.796901 34 H 7.024001 8.288325 8.698373 7.945594 6.617034 35 H 8.030856 8.852056 8.650821 7.577673 6.605742 36 H 6.242924 7.309313 7.307124 6.232008 4.945362 37 H 2.926791 4.257244 5.286562 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725857 9.766371 8.692744 7.427742 43 H 8.476792 9.696857 9.971537 9.082832 7.770737 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469705 4.162744 0.000000 34 H 10.088040 5.528111 6.065083 0.000000 35 H 9.758395 8.079777 7.050434 4.189702 0.000000 36 H 8.624435 6.893193 4.890311 3.982099 5.083993 37 H 6.627244 9.743403 9.777976 5.035214 7.434767 38 H 4.584661 11.783577 11.266695 6.958269 8.471167 39 H 2.673483 14.059864 13.158219 9.092090 9.804651 40 H 2.675253 13.221520 11.231833 8.530836 7.677484 41 H 4.599849 10.745049 8.923166 6.177833 5.855950 42 H 11.072857 5.192954 2.573867 4.775423 6.225498 43 H 11.332210 4.806729 3.537310 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584381 2.284665 0.000000 39 H 8.301326 4.713445 2.456810 0.000000 40 H 6.560945 6.321011 4.954261 4.298536 0.000000 41 H 4.160471 4.771166 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826187 10.684072 8.967526 43 H 3.207749 6.965526 8.488042 10.552069 9.535268 41 42 43 41 H 0.000000 42 H 6.627411 0.000000 43 H 7.165608 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9885357586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9544522647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000008 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1976 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2498 2426. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001230 -0.000000239 0.000000189 2 9 -0.000000248 -0.000001888 0.000000033 3 9 -0.000001197 0.000000675 -0.000000142 4 8 0.000000961 0.000000325 0.000000094 5 1 0.000001057 0.000000403 0.000000125 6 7 0.000000009 0.000001263 -0.000000035 7 7 0.000000724 0.000000922 0.000000118 8 7 0.000000181 0.000001206 -0.000000098 9 7 0.000000021 0.000000078 -0.000000027 10 7 -0.000000798 -0.000000803 -0.000000092 11 6 0.000000557 0.000000892 0.000000047 12 6 -0.000000212 0.000001352 -0.000000022 13 6 0.000000228 0.000001281 -0.000000040 14 6 0.000000324 0.000000532 0.000000049 15 6 -0.000000240 0.000000097 -0.000000015 16 6 -0.000000056 -0.000000726 0.000000005 17 6 -0.000000569 -0.000001229 -0.000000024 18 6 -0.000001156 -0.000001109 -0.000000131 19 6 -0.000001354 -0.000000497 -0.000000163 20 6 -0.000001007 0.000000210 -0.000000191 21 6 0.000000024 0.000000431 0.000000029 22 6 0.000000360 0.000000079 0.000000028 23 6 0.000001132 -0.000000441 0.000000156 24 6 0.000000485 -0.000000322 0.000000075 25 6 0.000000233 -0.000000375 0.000000030 26 6 0.000000680 -0.000000616 0.000000119 27 6 0.000000402 -0.000000686 0.000000090 28 6 -0.000000308 -0.000000636 -0.000000030 29 6 -0.000000762 -0.000000390 -0.000000066 30 6 -0.000000490 -0.000000293 -0.000000076 31 6 -0.000000561 -0.000000721 -0.000000012 32 1 0.000000888 0.000000673 0.000000069 33 1 -0.000000723 0.000001655 -0.000000155 34 1 0.000000509 -0.000000869 0.000000097 35 1 -0.000001563 -0.000001475 -0.000000135 36 1 -0.000000390 0.000000789 -0.000000081 37 1 0.000001544 -0.000000727 0.000000220 38 1 0.000001217 -0.000000689 0.000000169 39 1 0.000000743 -0.000000876 0.000000118 40 1 -0.000001289 -0.000000297 -0.000000153 41 1 -0.000000804 -0.000000114 -0.000000103 42 1 -0.000000346 0.000001502 -0.000000088 43 1 0.000000564 0.000001651 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000031 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.36D-11 DEPred=-4.29D-11 R= 5.51D-01 Trust test= 5.51D-01 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.09285691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85275 0.14725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 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0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 0.00000 -0.00000 -0.00723 D96 3.13502 -0.00000 -0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 -0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 -0.00000 0.00000 0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D109 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000013 0.000004 NO Predicted change in Energy=-5.597573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669548 5.269931 7.278488 2 9 0 -1.115085 8.032210 3.889958 3 9 0 3.891420 9.710674 3.949326 4 8 0 3.114480 5.648250 4.846610 5 1 0 3.310384 5.419889 3.916273 6 7 0 5.280775 7.424238 0.936317 7 7 0 4.419045 6.009501 2.463434 8 7 0 4.982848 7.078433 3.075651 9 7 0 2.048239 7.513494 8.466228 10 7 0 -0.476363 9.384209 15.405897 11 6 0 4.621261 6.267865 1.183423 12 6 0 5.485261 7.908081 2.148361 13 6 0 4.947655 7.189120 4.523469 14 6 0 3.542154 6.942825 5.040572 15 6 0 2.431920 8.038000 4.930417 16 6 0 1.069215 7.566266 4.581812 17 6 0 0.118716 8.445183 4.213977 18 6 0 0.358915 9.865683 4.401131 19 6 0 1.646235 10.254511 4.347267 20 6 0 2.669017 9.406421 4.438404 21 6 0 3.080883 7.565699 6.292468 22 6 0 2.302065 6.892510 7.351521 23 6 0 1.021368 5.485238 8.851885 24 6 0 1.322213 6.728950 9.333538 25 6 0 0.937312 7.281651 10.646636 26 6 0 0.399019 6.469715 11.652110 27 6 0 0.031740 7.005738 12.875789 28 6 0 0.204925 8.373570 13.114544 29 6 0 0.748771 9.193465 12.120327 30 6 0 1.110758 8.647285 10.898929 31 6 0 -0.171910 8.933109 14.382042 32 1 0 4.280360 5.596816 0.408735 33 1 0 5.976175 8.836683 2.397683 34 1 0 0.844809 6.509523 4.642400 35 1 0 -0.460531 10.489158 4.752858 36 1 0 3.714609 8.343865 6.705537 37 1 0 0.453297 4.697137 9.323779 38 1 0 0.273942 5.404852 11.488647 39 1 0 -0.383034 6.370452 13.650108 40 1 0 0.883636 10.252694 12.308037 41 1 0 1.532996 9.275202 10.123535 42 1 0 5.318215 8.173759 4.796102 43 1 0 5.597739 6.424142 4.956779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978313 5.280706 0.000000 4 O 2.853942 4.948503 4.232262 0.000000 5 H 3.744238 5.139036 4.330073 0.977780 0.000000 6 N 7.609542 7.071115 4.029432 4.810130 4.096338 7 N 5.593875 6.062419 4.023052 2.740787 1.920289 8 N 5.649113 6.225559 2.980473 2.944914 2.500910 9 N 2.566653 5.587301 5.350450 4.209233 5.165102 10 N 9.358793 11.612610 12.265281 11.762232 12.730544 11 C 6.845312 6.583610 4.476139 4.009145 3.147369 12 C 6.916480 6.827382 3.005520 4.243581 3.747893 13 C 4.692484 6.153776 2.793476 2.416450 2.485865 14 C 3.363553 4.919405 2.995629 1.377117 1.907118 15 C 3.709023 3.696463 2.427039 2.486729 2.941886 16 C 3.592439 2.338148 3.600467 2.816383 3.173753 17 C 4.677450 1.340821 3.988082 4.147007 4.407695 18 C 5.578341 2.407405 3.564652 5.057503 5.358296 19 C 5.782615 3.573883 2.344135 4.860322 5.131151 20 C 5.116206 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857555 3.278445 2.401717 3.209902 22 C 1.743036 4.995823 4.695000 2.912522 3.871208 23 C 1.715247 5.972622 7.080013 4.522159 5.440968 24 C 2.544132 6.105036 6.669425 4.951026 5.917197 25 C 3.990941 7.101293 7.712383 6.406900 7.375325 26 C 4.709808 8.061321 9.057238 7.373152 8.331948 27 C 6.084836 9.116689 10.094332 8.707111 9.671471 28 C 6.770321 9.324802 9.968917 9.178868 10.147724 29 C 6.299631 8.518300 8.769778 8.430427 9.386599 30 C 4.982606 7.379591 7.560413 7.045544 8.000745 31 C 8.201849 10.572844 11.223048 10.607315 11.575898 32 H 7.356405 6.867379 5.441589 4.588753 3.643484 33 H 7.422332 7.291093 2.741836 4.934840 4.592062 34 H 3.027498 2.593440 4.473204 2.436166 2.791706 35 H 6.177085 2.685075 4.493459 6.018629 6.373159 36 H 3.736257 5.599157 3.081578 3.328980 4.061161 37 H 2.447566 6.565741 8.114246 5.294484 6.158445 38 H 4.437495 8.159196 9.405722 7.228040 8.158496 39 H 6.783935 9.927631 11.114549 9.500303 10.454303 40 H 7.123339 8.932496 8.899921 9.047125 9.983327 41 H 4.914788 6.885844 6.623644 6.595591 7.520150 42 H 5.282729 6.498345 2.261611 3.352193 3.519842 43 H 4.706720 6.984698 3.837679 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695696 14.242929 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426476 12 C 1.320973 2.200158 1.341864 7.203073 14.611030 13 C 3.610250 2.432010 1.452469 4.904812 12.355794 14 C 4.483243 2.877789 2.440268 3.780550 11.381951 15 C 4.944241 3.761580 3.296689 3.595034 10.954728 16 C 5.571987 4.258215 4.221733 4.006240 11.083978 17 C 6.199374 5.243069 5.179148 4.761591 11.246999 18 C 6.495406 5.925324 5.559354 4.991155 11.046918 19 C 5.731920 5.409012 4.778856 4.963932 11.294076 20 C 4.797389 4.301415 3.553933 4.493541 11.409638 21 C 5.792054 4.344414 3.768662 2.407138 9.950657 22 C 7.092974 5.399509 5.050171 1.301007 8.877004 23 C 9.195568 7.254747 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983631 8.586470 2.458066 5.391642 26 C 11.814012 10.040128 9.743597 3.736207 4.832338 27 C 13.049081 11.342754 10.980049 4.875276 3.509521 28 C 13.227800 11.695887 11.193092 5.073892 2.595351 29 C 12.196364 10.810371 10.208180 4.226507 3.511739 30 C 10.869155 9.437173 8.868938 2.842954 4.834747 31 C 14.587529 13.102579 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182882 33 H 2.148062 3.228302 2.130206 7.348928 14.530956 34 H 5.852311 4.215812 4.461136 4.132537 11.218832 35 H 7.544688 7.008498 6.639009 5.379370 10.710202 36 H 6.048346 4.892946 4.047940 2.562487 9.713024 37 H 10.054410 8.032048 8.076294 3.348298 7.734667 38 H 11.853184 9.949972 9.785355 4.090173 5.634101 39 H 13.958140 12.179159 11.879102 5.838685 3.489160 40 H 12.516030 11.288047 10.588505 4.859940 3.492936 41 H 10.093408 8.813128 8.148616 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149489 43 H 4.155090 2.788910 2.084426 5.108998 12.443504 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686850 4.132748 2.686099 1.563381 0.000000 16 C 5.084478 5.053710 3.897171 2.591248 1.483585 17 C 5.847896 5.775383 4.999213 3.828873 2.455606 18 C 6.439374 5.931830 5.313708 4.368638 2.813880 19 C 5.895255 5.007898 4.508552 3.878459 2.422867 20 C 4.925108 3.926901 3.180543 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619236 6.183607 3.883942 2.623135 2.681558 23 C 8.507470 8.410335 6.087210 4.796355 4.887142 24 C 8.804583 8.387376 6.040890 4.837709 4.725730 25 C 10.205471 9.659033 7.320149 6.190957 5.956599 26 C 11.289884 10.874741 8.486764 7.335909 7.195370 27 C 12.582511 12.067843 9.693354 8.585895 8.363932 28 C 12.895335 12.180139 9.884482 8.852861 8.488347 29 C 11.965416 11.114255 8.908439 7.936706 7.474148 30 C 10.600770 9.810970 7.582514 6.567893 6.143275 31 C 14.292710 13.517293 11.244684 10.247857 9.844509 32 H 1.080122 3.133693 4.462259 4.879611 5.460927 33 H 3.147863 1.079564 2.879458 4.061529 4.428813 34 H 5.126842 5.450687 4.160450 2.760789 2.222188 35 H 7.508981 6.985542 6.339664 5.355440 3.795521 36 H 5.968713 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333673 7.032227 5.738468 5.863271 38 H 11.217915 10.984760 8.575600 7.390821 7.389230 39 H 13.433976 13.003514 10.601038 9.479389 9.313307 40 H 12.393778 11.396981 9.300604 8.416591 7.856928 41 H 9.925073 9.005155 6.882760 5.942492 5.413613 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723984 4.034377 3.615485 2.644891 22 C 3.105665 4.125772 4.617401 4.556172 3.865314 23 C 4.750420 5.575504 6.279837 6.589993 6.129375 24 C 4.831564 5.532067 5.924160 6.115347 5.739779 25 C 6.072931 6.588096 6.783664 7.001608 6.786427 26 C 7.186147 7.701095 8.006928 8.321115 8.112625 27 C 8.377387 8.781034 8.950205 9.268053 9.160130 28 C 8.614305 8.901273 8.841588 9.081875 9.078212 29 C 7.718787 7.966635 7.758212 7.896311 7.921151 30 C 6.409080 6.761182 6.653656 6.767140 6.689009 31 C 9.972621 10.183913 10.038429 10.283408 10.352335 32 H 5.621811 6.317622 7.038479 6.644153 5.774751 33 H 5.519297 6.145081 6.051963 4.955754 3.927651 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345906 3.672898 2.713334 37 H 5.576515 6.345855 7.138294 7.554680 7.138184 38 H 7.280697 7.885971 8.374910 8.740806 8.453098 39 H 9.261371 9.674545 9.915175 10.283321 10.167970 40 H 8.182047 8.328626 7.933743 7.997213 8.113870 41 H 5.817754 6.132863 5.871375 5.859791 5.799007 42 H 4.297554 5.239020 5.254833 4.244340 2.943749 43 H 4.685358 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133104 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319301 7.334491 9.050981 9.470189 10.900883 33 H 5.016719 6.466792 8.799944 8.614405 9.790479 34 H 2.972921 3.099937 4.335908 4.720470 6.054386 35 H 4.843411 5.226936 6.636057 6.188697 6.854100 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735338 4.030221 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216416 7.363214 43 H 3.069491 4.100685 6.082480 6.126095 7.404685 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926452 13.246256 13.629274 12.750271 11.375233 33 H 11.061267 12.185211 12.180842 11.044585 9.796904 34 H 7.023984 8.288306 8.698353 7.945575 6.617017 35 H 8.030842 8.852037 8.650800 7.577653 6.605727 36 H 6.242929 7.309317 7.307129 6.232012 4.945365 37 H 2.926790 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725864 9.766378 8.692750 7.427746 43 H 8.476805 9.696871 9.971551 9.082844 7.770747 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088019 5.528107 6.065092 0.000000 35 H 9.758370 8.079757 7.050440 4.189702 0.000000 36 H 8.624440 6.893190 4.890312 3.982097 5.083997 37 H 6.627244 9.743401 9.777977 5.035210 7.434777 38 H 4.584661 11.783577 11.266701 6.958253 8.471155 39 H 2.673483 14.059862 13.158225 9.092070 9.804631 40 H 2.675253 13.221510 11.231837 8.530817 7.677463 41 H 4.599849 10.745040 8.923168 6.177817 5.855938 42 H 11.072865 5.192954 2.573867 4.775424 6.225500 43 H 11.332226 4.806731 3.537307 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584385 2.284662 0.000000 39 H 8.301331 4.713443 2.456810 0.000000 40 H 6.560949 6.321013 4.954261 4.298536 0.000000 41 H 4.160473 4.771168 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826194 10.684080 8.967532 43 H 3.207751 6.965524 8.488054 10.552084 9.535280 41 42 43 41 H 0.000000 42 H 6.627413 0.000000 43 H 7.165615 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890258577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549423514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2746 82. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001155 -0.000000217 0.000000141 2 9 -0.000000370 -0.000001922 -0.000000004 3 9 -0.000001152 0.000000714 -0.000000152 4 8 0.000000985 0.000000387 0.000000083 5 1 0.000001060 0.000000382 0.000000127 6 7 -0.000000021 0.000001180 -0.000000099 7 7 0.000000788 0.000000835 0.000000018 8 7 0.000000169 0.000001191 0.000000021 9 7 0.000000134 -0.000000016 0.000000040 10 7 -0.000000761 -0.000000807 -0.000000026 11 6 0.000000607 0.000000896 0.000000088 12 6 -0.000000289 0.000001446 -0.000000092 13 6 0.000000108 0.000001273 0.000000030 14 6 0.000000290 0.000000731 0.000000047 15 6 -0.000000352 -0.000000103 -0.000000107 16 6 -0.000000026 -0.000000653 0.000000016 17 6 -0.000000288 -0.000001237 0.000000015 18 6 -0.000001328 -0.000001164 -0.000000119 19 6 -0.000001485 -0.000000260 -0.000000184 20 6 -0.000000855 -0.000000099 -0.000000050 21 6 0.000000011 0.000000416 0.000000006 22 6 0.000000390 0.000000138 0.000000012 23 6 0.000001086 -0.000000456 0.000000134 24 6 0.000000497 -0.000000233 0.000000083 25 6 0.000000204 -0.000000381 0.000000063 26 6 0.000000658 -0.000000598 0.000000081 27 6 0.000000430 -0.000000637 0.000000114 28 6 -0.000000285 -0.000000588 -0.000000000 29 6 -0.000000776 -0.000000419 -0.000000024 30 6 -0.000000502 -0.000000301 -0.000000041 31 6 -0.000000553 -0.000000773 -0.000000187 32 1 0.000000963 0.000000668 0.000000109 33 1 -0.000000734 0.000001716 -0.000000136 34 1 0.000000533 -0.000000779 0.000000077 35 1 -0.000001502 -0.000001499 -0.000000146 36 1 -0.000000406 0.000000777 -0.000000086 37 1 0.000001516 -0.000000738 0.000000224 38 1 0.000001215 -0.000000683 0.000000176 39 1 0.000000763 -0.000000883 0.000000123 40 1 -0.000001284 -0.000000330 -0.000000161 41 1 -0.000000830 -0.000000113 -0.000000112 42 1 -0.000000351 0.000001490 -0.000000100 43 1 0.000000587 0.000001648 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000052 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 3.23D-11 DEPred=-5.60D-12 R=-5.77D+00 Trust test=-5.77D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.31325891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26538481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 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2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 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-0.00000 -0.00723 D96 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.646069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669462 5.269962 7.278460 2 9 0 -1.115081 8.032217 3.889872 3 9 0 3.891422 9.710681 3.949338 4 8 0 3.114465 5.648256 4.846611 5 1 0 3.310388 5.419888 3.916280 6 7 0 5.280813 7.424218 0.936343 7 7 0 4.419085 6.009479 2.463459 8 7 0 4.982861 7.078427 3.075675 9 7 0 2.048216 7.513501 8.466226 10 7 0 -0.476270 9.384172 15.405950 11 6 0 4.621315 6.267836 1.183449 12 6 0 5.485271 7.908076 2.148385 13 6 0 4.947646 7.189125 4.523491 14 6 0 3.542136 6.942832 5.040574 15 6 0 2.431904 8.038005 4.930397 16 6 0 1.069206 7.566271 4.581765 17 6 0 0.118714 8.445190 4.213915 18 6 0 0.358909 9.865689 4.401077 19 6 0 1.646230 10.254519 4.347237 20 6 0 2.669010 9.406427 4.438390 21 6 0 3.080847 7.565710 6.292462 22 6 0 2.302019 6.892525 7.351509 23 6 0 1.021296 5.485266 8.851864 24 6 0 1.322178 6.728964 9.333531 25 6 0 0.937303 7.281654 10.646640 26 6 0 0.399061 6.469704 11.652130 27 6 0 0.031807 7.005717 12.875822 28 6 0 0.204966 8.373552 13.114572 29 6 0 0.748761 9.193462 12.120339 30 6 0 1.110725 8.647292 10.898930 31 6 0 -0.171840 8.933081 14.382084 32 1 0 4.280439 5.596774 0.408761 33 1 0 5.976166 8.836689 2.397706 34 1 0 0.844800 6.509528 4.642345 35 1 0 -0.460543 10.489163 4.752791 36 1 0 3.714565 8.343880 6.705535 37 1 0 0.453206 4.697175 9.323752 38 1 0 0.274009 5.404837 11.488670 39 1 0 -0.382926 6.370420 13.650153 40 1 0 0.883608 10.252695 12.308047 41 1 0 1.532925 9.275220 10.123524 42 1 0 5.318200 8.173766 4.796123 43 1 0 5.597724 6.424151 4.956817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183267 0.000000 3 F 5.978306 5.280706 0.000000 4 O 2.853950 4.948502 4.232264 0.000000 5 H 3.744245 5.139040 4.330081 0.977780 0.000000 6 N 7.609542 7.071101 4.029449 4.810125 4.096333 7 N 5.593885 6.062436 4.023078 2.740790 1.920291 8 N 5.649121 6.225555 2.980484 2.944912 2.500907 9 N 2.566653 5.587354 5.350448 4.209232 5.165104 10 N 9.358791 11.612747 12.265288 11.762231 12.730547 11 C 6.845316 6.583617 4.476166 4.009144 3.147366 12 C 6.916482 6.827360 3.005523 4.243575 3.747887 13 C 4.692497 6.153774 2.793476 2.416451 2.485864 14 C 3.363560 4.919406 2.995628 1.377117 1.907119 15 C 3.709013 3.696462 2.427038 2.486726 2.941888 16 C 3.592423 2.338147 3.600467 2.816382 3.173756 17 C 4.677427 1.340821 3.988082 4.147006 4.407700 18 C 5.578314 2.407405 3.564652 5.057501 5.358302 19 C 5.782596 3.573884 2.344135 4.860323 5.131159 20 C 5.116193 4.063086 1.351309 3.806431 4.071419 21 C 2.869609 4.857559 3.278439 2.401716 3.209903 22 C 1.743036 4.995839 4.694995 2.912522 3.871210 23 C 1.715247 5.972640 7.080008 4.522164 5.440974 24 C 2.544132 6.105090 6.669422 4.951027 5.917201 25 C 3.990940 7.101376 7.712383 6.406900 7.375327 26 C 4.709808 8.061434 9.057236 7.373146 8.331945 27 C 6.084835 9.116817 10.094334 8.707107 9.671470 28 C 6.770319 9.324919 9.968921 9.178867 10.147726 29 C 6.299630 8.518391 8.769783 8.430431 9.386606 30 C 4.982604 7.379662 7.560417 7.045548 8.000753 31 C 8.201847 10.572973 11.223054 10.607314 11.575901 32 H 7.356410 6.867398 5.441622 4.588753 3.643484 33 H 7.422331 7.291057 2.741820 4.934832 4.592055 34 H 3.027490 2.593440 4.473203 2.436164 2.791704 35 H 6.177053 2.685076 4.493459 6.018626 6.373163 36 H 3.736262 5.599158 3.081566 3.328979 4.061161 37 H 2.447567 6.565751 8.114241 5.294492 6.158454 38 H 4.437493 8.159315 9.405716 7.228028 8.158487 39 H 6.783935 9.927774 11.114550 9.500296 10.454299 40 H 7.123337 8.932577 8.899929 9.047132 9.983337 41 H 4.914786 6.885884 6.623648 6.595600 7.520162 42 H 5.282742 6.498341 2.261603 3.352193 3.519841 43 H 4.706743 6.984698 3.837677 2.603985 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626938 6.153005 0.000000 10 N 15.695698 14.242932 13.680433 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823769 15.426485 12 C 1.320973 2.200158 1.341864 7.203066 14.611018 13 C 3.610250 2.432010 1.452469 4.904801 12.355767 14 C 4.483241 2.877796 2.440267 3.780549 11.381948 15 C 4.944237 3.761594 3.296690 3.595053 10.954764 16 C 5.571976 4.258229 4.221729 4.006280 11.084053 17 C 6.199365 5.243088 5.179147 4.761635 11.247103 18 C 6.495406 5.925348 5.559357 4.991190 11.047018 19 C 5.731927 5.409039 4.778863 4.963954 11.294141 20 C 4.797395 4.301438 3.553939 4.493552 11.409673 21 C 5.792053 4.344421 3.768663 2.407136 9.950656 22 C 7.092973 5.399516 5.050171 1.301008 8.877004 23 C 9.195569 7.254756 7.183072 2.305866 7.771758 24 C 9.309508 7.570098 7.258339 1.376535 6.867228 25 C 10.638435 8.983635 8.586464 2.458066 5.391641 26 C 11.814004 10.040123 9.743580 3.736202 4.832338 27 C 13.049075 11.342751 10.980032 4.875273 3.509521 28 C 13.227801 11.695890 11.193082 5.073892 2.595351 29 C 12.196372 10.810382 10.208180 4.226511 3.511738 30 C 10.869162 9.437185 8.868940 2.842960 4.834746 31 C 14.587530 13.102582 12.563661 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577843 16.182902 33 H 2.148062 3.228303 2.130207 7.348915 14.530934 34 H 5.852292 4.215817 4.461127 4.132583 11.218912 35 H 7.544688 7.008522 6.639012 5.379409 10.710324 36 H 6.048346 4.892952 4.047942 2.562475 9.713007 37 H 10.054412 8.032058 8.076299 3.348298 7.734662 38 H 11.853168 9.949959 9.785330 4.090164 5.634102 39 H 13.958130 12.179151 11.879080 5.838680 3.489160 40 H 12.516043 11.288064 10.588510 4.859947 3.492936 41 H 10.093422 8.813148 8.148628 2.473017 5.652677 42 H 3.932064 3.306640 2.066921 4.959678 12.149460 43 H 4.155091 2.788902 2.084425 5.108977 12.443452 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615554 1.517726 0.000000 15 C 4.686858 4.132738 2.686098 1.563380 0.000000 16 C 5.084483 5.053692 3.897169 2.591248 1.483585 17 C 5.847906 5.775365 4.999212 3.828872 2.455605 18 C 6.439393 5.931817 5.313707 4.368636 2.813879 19 C 5.895280 5.007892 4.508553 3.878459 2.422868 20 C 4.925128 3.926895 3.180543 2.682214 1.473386 21 C 5.491769 4.803316 2.599233 1.472408 1.580952 22 C 6.619240 6.183602 3.883941 2.623136 2.681563 23 C 8.507475 8.410334 6.087213 4.796359 4.887146 24 C 8.804589 8.387370 6.040881 4.837709 4.725746 25 C 10.205477 9.659025 7.320135 6.190956 5.956622 26 C 11.289883 10.874724 8.486736 7.335901 7.195395 27 C 12.582513 12.067826 9.693324 8.585888 8.363962 28 C 12.895343 12.180129 9.884460 8.852858 8.488378 29 C 11.965430 11.114253 8.908428 7.936709 7.474177 30 C 10.600784 9.810970 7.582508 6.567897 6.143299 31 C 14.292719 13.517282 11.244659 10.247854 9.844543 32 H 1.080122 3.133693 4.462258 4.879616 5.460941 33 H 3.147863 1.079564 2.879459 4.061520 4.428793 34 H 5.126836 5.450665 4.160447 2.760791 2.222187 35 H 7.509000 6.985531 6.339663 5.355438 3.795520 36 H 5.968717 4.908456 2.759577 2.182833 2.211310 37 H 9.279259 9.333674 7.032234 5.738474 5.863273 38 H 11.217906 10.984734 8.575563 7.390807 7.389251 39 H 13.433974 13.003492 10.601001 9.479378 9.313338 40 H 12.393798 11.396985 9.300600 8.416598 7.856958 41 H 9.925092 9.005163 6.882767 5.942503 5.413634 42 H 4.143625 2.666274 1.086811 2.174709 2.892605 43 H 3.900783 3.178359 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442560 2.734662 2.355606 1.331783 0.000000 21 C 2.640678 3.723986 4.034375 3.615483 2.644887 22 C 3.105679 4.125783 4.617405 4.556173 3.865313 23 C 4.750434 5.575515 6.279837 6.589990 6.129373 24 C 4.831600 5.532108 5.924190 6.115364 5.739788 25 C 6.072983 6.588161 6.783718 7.001641 6.786445 26 C 7.186210 7.701180 8.007003 8.321161 8.112647 27 C 8.377458 8.781131 8.950292 9.268108 9.160158 28 C 8.614372 8.901363 8.841672 9.081929 9.078241 29 C 7.718843 7.966707 7.758278 7.896354 7.921177 30 C 6.409126 6.761239 6.653706 6.767172 6.689029 31 C 9.972693 10.184013 10.038523 10.283468 10.352368 32 H 5.621823 6.317644 7.038510 6.644188 5.774779 33 H 5.519268 6.145049 6.051934 4.955729 3.927629 34 H 1.082004 2.111288 3.399722 3.841137 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480373 4.375909 4.345901 3.672890 2.713326 37 H 5.576523 6.345860 7.138288 7.554673 7.138179 38 H 7.280761 7.886059 8.374985 8.740850 8.453117 39 H 9.261448 9.674653 9.915272 10.283382 10.168000 40 H 8.182099 8.328692 7.933804 7.997255 8.113897 41 H 5.817786 6.132896 5.871402 5.859808 5.799021 42 H 4.297551 5.239016 5.254829 4.244336 2.943745 43 H 4.685358 5.886939 6.292711 5.536931 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092557 4.721797 3.032785 2.509036 1.399992 27 C 7.276734 5.973668 4.413966 3.780142 2.421841 28 C 7.447448 6.309038 5.213375 4.271897 2.796291 29 C 6.484779 5.518031 4.950548 3.764154 2.421228 30 C 5.125500 4.133108 3.767876 2.484989 1.399533 31 C 8.825625 7.727408 6.625280 5.707723 4.232132 32 H 6.319308 7.334498 9.050990 9.470199 10.900897 33 H 5.016710 6.466783 8.799938 8.614393 9.790464 34 H 2.972930 3.099959 4.335933 4.720516 6.054445 35 H 4.843408 5.226939 6.636055 6.188729 6.854163 36 H 1.085254 2.125793 4.475723 3.903566 4.936985 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288743 4.841709 2.741834 2.737991 2.161345 39 H 8.219614 6.866909 5.077295 4.655014 3.405061 40 H 6.945143 6.153852 5.890037 4.632145 3.404443 41 H 4.471636 3.735346 4.030215 2.674308 2.145395 42 H 2.759441 4.155589 6.491568 6.216407 7.363198 43 H 3.069491 4.100683 6.082482 6.126078 7.404656 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926460 13.246267 13.629292 12.750293 11.375253 33 H 11.061242 12.185186 12.180823 11.044575 9.796897 34 H 7.024056 8.288384 8.698426 7.945636 6.617069 35 H 8.030931 8.852143 8.650901 7.577732 6.605784 36 H 6.242908 7.309297 7.307114 6.232005 4.945361 37 H 2.926796 4.257246 5.286558 5.303287 4.303132 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608519 9.725833 9.766354 8.692738 7.427740 43 H 8.476756 9.696819 9.971508 9.082818 7.770729 31 32 33 34 35 31 C 0.000000 32 H 15.040195 0.000000 33 H 13.469691 4.162744 0.000000 34 H 10.088096 5.528107 6.065063 0.000000 35 H 9.758485 8.079788 7.050412 4.189702 0.000000 36 H 8.624424 6.893197 4.890306 3.982104 5.083992 37 H 6.627240 9.743411 9.777974 5.035231 7.434766 38 H 4.584662 11.783578 11.266669 6.958327 8.471246 39 H 2.673483 14.059871 13.158195 9.092155 9.804750 40 H 2.675253 13.221537 11.231833 8.530873 7.677535 41 H 4.599849 10.745064 8.923170 6.177855 5.855966 42 H 11.072838 5.192955 2.573866 4.775421 6.225496 43 H 11.332178 4.806724 3.537316 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584358 2.284681 0.000000 39 H 8.301306 4.713450 2.456811 0.000000 40 H 6.560947 6.321002 4.954262 4.298536 0.000000 41 H 4.160480 4.771156 4.292826 4.954337 2.479760 42 H 2.499288 7.500286 8.826155 10.684042 8.967528 43 H 3.207751 6.965533 8.487995 10.552022 9.535262 41 42 43 41 H 0.000000 42 H 6.627421 0.000000 43 H 7.165616 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237872 0.0641715 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9873492580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9532657848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000088 0.000054 -0.000037 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2003. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2141 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2003. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2230 213. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001339 -0.000000180 0.000000093 2 9 -0.000000151 -0.000001804 0.000000041 3 9 -0.000001135 0.000000785 -0.000000199 4 8 0.000001016 0.000000436 0.000000355 5 1 0.000001167 0.000000430 0.000000070 6 7 -0.000000211 0.000001275 0.000000163 7 7 0.000000644 0.000000947 0.000000033 8 7 0.000000172 0.000001269 0.000000140 9 7 0.000000063 0.000000115 -0.000000172 10 7 -0.000000834 -0.000000807 -0.000000073 11 6 0.000000788 0.000000867 -0.000000142 12 6 -0.000000080 0.000001333 -0.000000288 13 6 0.000000265 0.000001347 -0.000000016 14 6 0.000000074 -0.000000085 -0.000000016 15 6 0.000000069 0.000000556 0.000000232 16 6 0.000000019 -0.000000868 0.000000137 17 6 -0.000000726 -0.000001371 -0.000000014 18 6 -0.000001052 -0.000000734 -0.000000130 19 6 -0.000001419 -0.000000895 -0.000000109 20 6 -0.000001306 0.000000290 -0.000000268 21 6 -0.000000038 0.000000531 -0.000000437 22 6 0.000000270 0.000000086 0.000000211 23 6 0.000001178 -0.000000619 0.000000198 24 6 0.000000422 -0.000000313 0.000000062 25 6 0.000000252 -0.000000446 -0.000000021 26 6 0.000000602 -0.000000645 0.000000279 27 6 0.000000396 -0.000000831 -0.000000046 28 6 -0.000000375 -0.000000488 0.000000170 29 6 -0.000000706 -0.000000449 -0.000000123 30 6 -0.000000425 -0.000000081 0.000000018 31 6 -0.000000477 -0.000000766 -0.000000204 32 1 0.000000835 0.000000689 0.000000122 33 1 -0.000000697 0.000001611 -0.000000141 34 1 0.000000491 -0.000000838 0.000000124 35 1 -0.000001593 -0.000001529 -0.000000181 36 1 -0.000000432 0.000000724 -0.000000052 37 1 0.000001570 -0.000000688 0.000000193 38 1 0.000001156 -0.000000631 0.000000177 39 1 0.000000708 -0.000000858 0.000000071 40 1 -0.000001268 -0.000000319 -0.000000158 41 1 -0.000000801 -0.000000140 -0.000000062 42 1 -0.000000274 0.000001433 -0.000000078 43 1 0.000000504 0.000001661 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000108 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -5.00D-12 DEPred=-2.65D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.57090411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28196 0.71804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000030 0.000004 NO Predicted change in Energy=-5.393322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669507 5.269950 7.278471 2 9 0 -1.115090 8.032207 3.889923 3 9 0 3.891409 9.710682 3.949319 4 8 0 3.114476 5.648256 4.846611 5 1 0 3.310396 5.419888 3.916280 6 7 0 5.280796 7.424222 0.936329 7 7 0 4.419079 6.009483 2.463452 8 7 0 4.982858 7.078432 3.075664 9 7 0 2.048227 7.513500 8.466225 10 7 0 -0.476311 9.384187 15.405926 11 6 0 4.621302 6.267839 1.183440 12 6 0 5.485263 7.908080 2.148370 13 6 0 4.947650 7.189131 4.523480 14 6 0 3.542144 6.942833 5.040572 15 6 0 2.431910 8.038005 4.930405 16 6 0 1.069208 7.566267 4.581789 17 6 0 0.118708 8.445182 4.213950 18 6 0 0.358902 9.865683 4.401108 19 6 0 1.646222 10.254513 4.347251 20 6 0 2.669005 9.406426 4.438392 21 6 0 3.080863 7.565709 6.292462 22 6 0 2.302042 6.892522 7.351513 23 6 0 1.021334 5.485253 8.851872 24 6 0 1.322196 6.728959 9.333533 25 6 0 0.937308 7.281653 10.646637 26 6 0 0.399020 6.469713 11.652111 27 6 0 0.031756 7.005731 12.875797 28 6 0 0.204949 8.373560 13.114559 29 6 0 0.748789 9.193459 12.120342 30 6 0 1.110763 8.647285 10.898937 31 6 0 -0.171870 8.933093 14.382064 32 1 0 4.280420 5.596777 0.408755 33 1 0 5.976159 8.836692 2.397688 34 1 0 0.844805 6.509524 4.642372 35 1 0 -0.460547 10.489155 4.752832 36 1 0 3.714583 8.343879 6.705533 37 1 0 0.453255 4.697155 9.323763 38 1 0 0.273937 5.404852 11.488643 39 1 0 -0.383014 6.370442 13.650116 40 1 0 0.883661 10.252686 12.308057 41 1 0 1.532996 9.275205 10.123543 42 1 0 5.318203 8.173773 4.796109 43 1 0 5.597733 6.424159 4.956803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183271 0.000000 3 F 5.978311 5.280704 0.000000 4 O 2.853944 4.948505 4.232265 0.000000 5 H 3.744239 5.139049 4.330079 0.977780 0.000000 6 N 7.609538 7.071119 4.029442 4.810125 4.096332 7 N 5.593878 6.062446 4.023072 2.740789 1.920289 8 N 5.649115 6.225566 2.980482 2.944913 2.500907 9 N 2.566653 5.587322 5.350455 4.209231 5.165103 10 N 9.358793 11.612674 12.265293 11.762230 12.730545 11 C 6.845311 6.583633 4.476158 4.009143 3.147365 12 C 6.916478 6.827377 3.005522 4.243577 3.747887 13 C 4.692489 6.153778 2.793479 2.416451 2.485863 14 C 3.363555 4.919406 2.995631 1.377117 1.907119 15 C 3.709016 3.696463 2.427039 2.486728 2.941891 16 C 3.592426 2.338148 3.600466 2.816384 3.173763 17 C 4.677431 1.340821 3.988081 4.147009 4.407707 18 C 5.578321 2.407405 3.564652 5.057505 5.358308 19 C 5.782600 3.573883 2.344135 4.860323 5.131161 20 C 5.116198 4.063086 1.351309 3.806433 4.071421 21 C 2.869608 4.857554 3.278446 2.401717 3.209903 22 C 1.743036 4.995826 4.695001 2.912521 3.871208 23 C 1.715247 5.972622 7.080014 4.522159 5.440969 24 C 2.544132 6.105055 6.669429 4.951025 5.917198 25 C 3.990941 7.101327 7.712390 6.406898 7.375325 26 C 4.709808 8.061357 9.057243 7.373148 8.331946 27 C 6.084836 9.116734 10.094340 8.707108 9.671470 28 C 6.770321 9.324855 9.968927 9.178866 10.147724 29 C 6.299631 8.518353 8.769789 8.430427 9.386602 30 C 4.982606 7.379635 7.560423 7.045544 8.000749 31 C 8.201849 10.572903 11.223059 10.607313 11.575899 32 H 7.356404 6.867414 5.441612 4.588752 3.643483 33 H 7.422328 7.291075 2.741824 4.934834 4.592055 34 H 3.027490 2.593440 4.473202 2.436166 2.791712 35 H 6.177061 2.685076 4.493459 6.018628 6.373170 36 H 3.736259 5.599155 3.081580 3.328979 4.061161 37 H 2.447566 6.565736 8.114246 5.294485 6.158447 38 H 4.437495 8.159224 9.405726 7.228035 8.158492 39 H 6.783935 9.927676 11.114556 9.500299 10.454300 40 H 7.123339 8.932554 8.899934 9.047126 9.983332 41 H 4.914788 6.885886 6.623654 6.595593 7.520156 42 H 5.282735 6.498344 2.261610 3.352193 3.519840 43 H 4.706730 6.984700 3.837681 2.603984 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626937 6.153008 0.000000 10 N 15.695699 14.242932 13.680439 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823768 15.426483 12 C 1.320973 2.200158 1.341865 7.203069 14.611025 13 C 3.610250 2.432010 1.452469 4.904805 12.355778 14 C 4.483241 2.877795 2.440268 3.780549 11.381949 15 C 4.944242 3.761595 3.296693 3.595045 10.954748 16 C 5.571987 4.258235 4.221736 4.006258 11.084015 17 C 6.199380 5.243096 5.179156 4.761609 11.247048 18 C 6.495419 5.925354 5.559365 4.991168 11.046965 19 C 5.731934 5.409041 4.778867 4.963941 11.294109 20 C 4.797398 4.301438 3.553941 4.493548 11.409658 21 C 5.792054 4.344420 3.768663 2.407137 9.950656 22 C 7.092973 5.399513 5.050171 1.301007 8.877004 23 C 9.195566 7.254750 7.183068 2.305866 7.771760 24 C 9.309508 7.570095 7.258340 1.376535 6.867228 25 C 10.638435 8.983633 8.586467 2.458066 5.391641 26 C 11.814009 10.040127 9.743591 3.736207 4.832337 27 C 13.049079 11.342753 10.980042 4.875275 3.509521 28 C 13.227802 11.695889 11.193087 5.073892 2.595351 29 C 12.196370 10.810377 10.208177 4.226508 3.511739 30 C 10.869159 9.437180 8.868936 2.842955 4.834747 31 C 14.587531 13.102581 12.563665 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577840 16.182895 33 H 2.148062 3.228303 2.130206 7.348921 14.530945 34 H 5.852303 4.215824 4.461134 4.132559 11.218873 35 H 7.544702 7.008528 6.639020 5.379383 10.710258 36 H 6.048348 4.892951 4.047942 2.562481 9.713015 37 H 10.054406 8.032050 8.076294 3.348298 7.734666 38 H 11.853177 9.949967 9.785347 4.090172 5.634100 39 H 13.958136 12.179156 11.879094 5.838684 3.489159 40 H 12.516038 11.288056 10.588503 4.859941 3.492936 41 H 10.093416 8.813139 8.148618 2.473008 5.652677 42 H 3.932064 3.306640 2.066921 4.959683 12.149473 43 H 4.155091 2.788903 2.084425 5.108983 12.443470 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615556 1.517726 0.000000 15 C 4.686861 4.132743 2.686098 1.563381 0.000000 16 C 5.084492 5.053703 3.897171 2.591248 1.483585 17 C 5.847919 5.775379 4.999215 3.828873 2.455606 18 C 6.439403 5.931830 5.313710 4.368638 2.813880 19 C 5.895284 5.007900 4.508554 3.878459 2.422867 20 C 4.925129 3.926900 3.180544 2.682216 1.473386 21 C 5.491769 4.803317 2.599231 1.472408 1.580950 22 C 6.619238 6.183604 3.883940 2.623135 2.681560 23 C 8.507470 8.410332 6.087210 4.796356 4.887143 24 C 8.804586 8.387373 6.040884 4.837709 4.725738 25 C 10.205475 9.659029 7.320140 6.190956 5.956611 26 C 11.289884 10.874735 8.486753 7.335906 7.195381 27 C 12.582513 12.067836 9.693341 8.585892 8.363946 28 C 12.895341 12.180135 9.884468 8.852859 8.488364 29 C 11.965426 11.114252 8.908427 7.936706 7.474167 30 C 10.600779 9.810968 7.582504 6.567893 6.143292 31 C 14.292717 13.517288 11.244669 10.247855 9.844528 32 H 1.080122 3.133693 4.462258 4.879615 5.460943 33 H 3.147863 1.079564 2.879459 4.061523 4.428799 34 H 5.126846 5.450675 4.160449 2.760790 2.222188 35 H 7.509011 6.985544 6.339665 5.355440 3.795520 36 H 5.968718 4.908459 2.759575 2.182834 2.211310 37 H 9.279252 9.333670 7.032228 5.738469 5.863271 38 H 11.217911 10.984751 8.575589 7.390817 7.389237 39 H 13.433975 13.003506 10.601024 9.479385 9.313319 40 H 12.393791 11.396980 9.300592 8.416591 7.856949 41 H 9.925086 9.005156 6.882752 5.942494 5.413631 42 H 4.143626 2.666276 1.086811 2.174709 2.892604 43 H 3.900784 3.178359 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723982 4.034373 3.615482 2.644889 22 C 3.105669 4.125772 4.617398 4.556169 3.865314 23 C 4.750422 5.575502 6.279831 6.589987 6.129373 24 C 4.831579 5.532082 5.924170 6.115352 5.739785 25 C 6.072955 6.588123 6.783686 7.001623 6.786438 26 C 7.186169 7.701122 8.006951 8.321130 8.112635 27 C 8.377415 8.781069 8.950235 9.268074 9.160144 28 C 8.614338 8.901314 8.841626 9.081901 9.078230 29 C 7.718821 7.966677 7.758252 7.896338 7.921170 30 C 6.409109 6.761218 6.653688 6.767162 6.689025 31 C 9.972657 10.183960 10.038473 10.283437 10.352354 32 H 5.621831 6.317655 7.038518 6.644190 5.774778 33 H 5.519280 6.145064 6.051949 4.955741 3.927637 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375907 4.345901 3.672892 2.713332 37 H 5.576514 6.345850 7.138285 7.554672 7.138181 38 H 7.280714 7.885991 8.374926 8.740816 8.453105 39 H 9.261398 9.674579 9.915205 10.283341 10.167983 40 H 8.182084 8.328673 7.933788 7.997245 8.113892 41 H 5.817784 6.132898 5.871408 5.859814 5.799024 42 H 4.297552 5.239018 5.254831 4.244337 2.943746 43 H 4.685359 5.886941 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032784 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319307 7.334495 9.050983 9.470194 10.900891 33 H 5.016713 6.466786 8.799939 8.614399 9.790472 34 H 2.972925 3.099947 4.335917 4.720491 6.054414 35 H 4.843406 5.226931 6.636048 6.188705 6.854124 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288754 4.841716 2.741829 2.737993 2.161346 39 H 8.219621 6.866912 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890042 4.632145 3.404443 41 H 4.471627 3.735340 4.030221 2.674308 2.145395 42 H 2.759439 4.155589 6.491566 6.216412 7.363205 43 H 3.069489 4.100681 6.082478 6.126083 7.404666 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926455 13.246261 13.629286 12.750286 11.375247 33 H 11.061257 12.185201 12.180832 11.044577 9.796897 34 H 7.024012 8.288339 8.698390 7.945612 6.617051 35 H 8.030867 8.852072 8.650844 7.577699 6.605764 36 H 6.242923 7.309310 7.307121 6.232004 4.945359 37 H 2.926791 4.257244 5.286562 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608538 9.725852 9.766365 8.692737 7.427737 43 H 8.476783 9.696845 9.971523 9.082817 7.770724 31 32 33 34 35 31 C 0.000000 32 H 15.040188 0.000000 33 H 13.469701 4.162744 0.000000 34 H 10.088058 5.528117 6.065074 0.000000 35 H 9.758421 8.079798 7.050427 4.189703 0.000000 36 H 8.624432 6.893196 4.890309 3.982100 5.083991 37 H 6.627244 9.743401 9.777973 5.035217 7.434764 38 H 4.584661 11.783575 11.266691 6.958276 8.471172 39 H 2.673483 14.059865 13.158214 9.092102 9.804666 40 H 2.675253 13.221530 11.231830 8.530856 7.677516 41 H 4.599849 10.745058 8.923163 6.177850 5.855974 42 H 11.072850 5.192955 2.573868 4.775422 6.225497 43 H 11.332194 4.806726 3.537315 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584380 2.284665 0.000000 39 H 8.301324 4.713445 2.456810 0.000000 40 H 6.560940 6.321011 4.954261 4.298536 0.000000 41 H 4.160467 4.771166 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826185 10.684068 8.967519 43 H 3.207746 6.965525 8.488034 10.552057 9.535252 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165595 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237881 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9880533720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9539698931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000052 -0.000035 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2423 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2367 1964. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001213 -0.000000245 0.000000186 2 9 -0.000000293 -0.000001920 0.000000045 3 9 -0.000001126 0.000000681 -0.000000172 4 8 0.000000944 0.000000342 0.000000070 5 1 0.000001046 0.000000381 0.000000081 6 7 0.000000062 0.000001174 -0.000000061 7 7 0.000000737 0.000000903 0.000000136 8 7 0.000000151 0.000001156 -0.000000126 9 7 0.000000008 0.000000069 0.000000068 10 7 -0.000000787 -0.000000798 -0.000000084 11 6 0.000000457 0.000000960 0.000000030 12 6 -0.000000189 0.000001430 0.000000055 13 6 0.000000184 0.000001267 -0.000000015 14 6 0.000000437 0.000000707 -0.000000045 15 6 -0.000000455 -0.000000148 0.000000024 16 6 0.000000012 -0.000000744 -0.000000017 17 6 -0.000000484 -0.000001103 -0.000000074 18 6 -0.000001237 -0.000001228 -0.000000104 19 6 -0.000001435 -0.000000378 -0.000000182 20 6 -0.000000889 0.000000180 -0.000000149 21 6 -0.000000014 0.000000430 0.000000057 22 6 0.000000383 0.000000018 0.000000021 23 6 0.000001133 -0.000000414 0.000000185 24 6 0.000000490 -0.000000290 0.000000058 25 6 0.000000239 -0.000000375 0.000000048 26 6 0.000000670 -0.000000584 0.000000077 27 6 0.000000397 -0.000000665 0.000000089 28 6 -0.000000301 -0.000000616 -0.000000042 29 6 -0.000000757 -0.000000411 -0.000000061 30 6 -0.000000477 -0.000000322 -0.000000067 31 6 -0.000000576 -0.000000736 -0.000000016 32 1 0.000000915 0.000000666 0.000000076 33 1 -0.000000731 0.000001679 -0.000000169 34 1 0.000000511 -0.000000842 0.000000114 35 1 -0.000001516 -0.000001483 -0.000000137 36 1 -0.000000346 0.000000838 -0.000000058 37 1 0.000001526 -0.000000738 0.000000216 38 1 0.000001224 -0.000000702 0.000000166 39 1 0.000000758 -0.000000880 0.000000136 40 1 -0.000001301 -0.000000301 -0.000000158 41 1 -0.000000823 -0.000000110 -0.000000114 42 1 -0.000000357 0.000001509 -0.000000103 43 1 0.000000598 0.000001641 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000037 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 139 DE= -1.05D-11 DEPred=-5.39D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.80909098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79260 0.20740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13501 0.00000 -0.00000 0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 0.00000 -0.00000 3.12383 D100 -0.01138 0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 -0.00000 -0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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=-1.368557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669541 5.269931 7.278488 2 9 0 -1.115079 8.032213 3.889942 3 9 0 3.891429 9.710672 3.949340 4 8 0 3.114476 5.648248 4.846609 5 1 0 3.310377 5.419890 3.916271 6 7 0 5.280776 7.424242 0.936320 7 7 0 4.419037 6.009505 2.463432 8 7 0 4.982847 7.078432 3.075653 9 7 0 2.048238 7.513492 8.466229 10 7 0 -0.476357 9.384209 15.405901 11 6 0 4.621255 6.267873 1.183422 12 6 0 5.485264 7.908080 2.148366 13 6 0 4.947655 7.189115 4.523471 14 6 0 3.542153 6.942822 5.040574 15 6 0 2.431921 8.037999 4.930419 16 6 0 1.069217 7.566267 4.581808 17 6 0 0.118721 8.445185 4.213966 18 6 0 0.358921 9.865685 4.401119 19 6 0 1.646242 10.254512 4.347262 20 6 0 2.669022 9.406420 4.438407 21 6 0 3.080882 7.565695 6.292470 22 6 0 2.302062 6.892508 7.351522 23 6 0 1.021361 5.485239 8.851885 24 6 0 1.322210 6.728950 9.333539 25 6 0 0.937311 7.281651 10.646637 26 6 0 0.399035 6.469712 11.652118 27 6 0 0.031758 7.005735 12.875798 28 6 0 0.204926 8.373569 13.114546 29 6 0 0.748755 9.193468 12.120322 30 6 0 1.110741 8.647288 10.898924 31 6 0 -0.171906 8.933109 14.382045 32 1 0 4.280350 5.596829 0.408731 33 1 0 5.976184 8.836678 2.397691 34 1 0 0.844808 6.509525 4.642397 35 1 0 -0.460526 10.489161 4.752840 36 1 0 3.714608 8.343861 6.705539 37 1 0 0.453286 4.697140 9.323780 38 1 0 0.273972 5.404846 11.488660 39 1 0 -0.383002 6.370447 13.650122 40 1 0 0.883608 10.252700 12.308027 41 1 0 1.532966 9.275208 10.123525 42 1 0 5.318218 8.173751 4.796107 43 1 0 5.597736 6.424133 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978311 5.280708 0.000000 4 O 2.853945 4.948499 4.232262 0.000000 5 H 3.744241 5.139026 4.330073 0.977780 0.000000 6 N 7.609545 7.071102 4.029434 4.810132 4.096341 7 N 5.593878 6.062402 4.023050 2.740788 1.920290 8 N 5.649115 6.225549 2.980471 2.944914 2.500911 9 N 2.566653 5.587312 5.350443 4.209234 5.165103 10 N 9.358792 11.612630 12.265273 11.762233 12.730545 11 C 6.845315 6.583591 4.476138 4.009146 3.147370 12 C 6.916483 6.827374 3.005521 4.243583 3.747895 13 C 4.692486 6.153773 2.793473 2.416450 2.485865 14 C 3.363555 4.919404 2.995627 1.377117 1.907118 15 C 3.709024 3.696462 2.427038 2.486728 2.941883 16 C 3.592441 2.338147 3.600468 2.816381 3.173747 17 C 4.677455 1.340821 3.988083 4.147004 4.407686 18 C 5.578345 2.407404 3.564652 5.057501 5.358289 19 C 5.782619 3.573884 2.344135 4.860322 5.131147 20 C 5.116207 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857558 3.278440 2.401717 3.209902 22 C 1.743036 4.995830 4.694995 2.912523 3.871208 23 C 1.715247 5.972632 7.080009 4.522161 5.440970 24 C 2.544132 6.105049 6.669419 4.951028 5.917199 25 C 3.990941 7.101308 7.712377 6.406901 7.375326 26 C 4.709808 8.061348 9.057231 7.373152 8.331949 27 C 6.084836 9.116716 10.094325 8.707112 9.671472 28 C 6.770320 9.324819 9.968909 9.178869 10.147724 29 C 6.299631 8.518307 8.769769 8.430429 9.386600 30 C 4.982605 7.379595 7.560405 7.045546 8.000746 31 C 8.201848 10.572862 11.223040 10.607316 11.575899 32 H 7.356409 6.867356 5.441588 4.588754 3.643486 33 H 7.422334 7.291090 2.741839 4.934841 4.592064 34 H 3.027500 2.593439 4.473206 2.436164 2.791701 35 H 6.177091 2.685075 4.493459 6.018627 6.373152 36 H 3.736257 5.599160 3.081570 3.328980 4.061161 37 H 2.447566 6.565750 8.114243 5.294487 6.158448 38 H 4.437495 8.159230 9.405715 7.228039 8.158496 39 H 6.783936 9.927664 11.114542 9.500304 10.454304 40 H 7.123338 8.932495 8.899912 9.047128 9.983328 41 H 4.914787 6.885836 6.623635 6.595594 7.520151 42 H 5.282730 6.498345 2.261607 3.352193 3.519843 43 H 4.706723 6.984694 3.837676 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153009 0.000000 10 N 15.695694 14.242928 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203072 14.611027 13 C 3.610250 2.432011 1.452469 4.904812 12.355793 14 C 4.483244 2.877788 2.440267 3.780550 11.381950 15 C 4.944239 3.761574 3.296688 3.595035 10.954729 16 C 5.571982 4.258205 4.221728 4.006245 11.083984 17 C 6.199362 5.243054 5.179139 4.761600 11.247013 18 C 6.495393 5.925309 5.559346 4.991165 11.046933 19 C 5.731910 5.409001 4.778850 4.963938 11.294084 20 C 4.797385 4.301407 3.553929 4.493540 11.409637 21 C 5.792053 4.344412 3.768661 2.407137 9.950657 22 C 7.092975 5.399509 5.050171 1.301007 8.877004 23 C 9.195571 7.254750 7.183070 2.305866 7.771759 24 C 9.309509 7.570093 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586470 2.458066 5.391641 26 C 11.814011 10.040127 9.743594 3.736206 4.832338 27 C 13.049079 11.342753 10.980046 4.875275 3.509521 28 C 13.227799 11.695886 11.193091 5.073892 2.595351 29 C 12.196363 10.810371 10.208181 4.226508 3.511738 30 C 10.869154 9.437173 8.868939 2.842956 4.834746 31 C 14.587527 13.102578 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228303 2.130206 7.348928 14.530953 34 H 5.852309 4.215806 4.461133 4.132540 11.218836 35 H 7.544674 7.008483 6.639001 5.379384 10.710223 36 H 6.048344 4.892945 4.047939 2.562486 9.713023 37 H 10.054413 8.032051 8.076296 3.348298 7.734665 38 H 11.853182 9.949970 9.785350 4.090170 5.634101 39 H 13.958138 12.179158 11.879098 5.838683 3.489160 40 H 12.516029 11.288048 10.588507 4.859942 3.492936 41 H 10.093408 8.813129 8.148620 2.473010 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149487 43 H 4.155089 2.788911 2.084426 5.109000 12.443505 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686845 4.132748 2.686099 1.563381 0.000000 16 C 5.084469 5.053707 3.897169 2.591247 1.483585 17 C 5.847879 5.775376 4.999210 3.828871 2.455605 18 C 6.439356 5.931822 5.313706 4.368637 2.813880 19 C 5.895242 5.007892 4.508552 3.878460 2.422868 20 C 4.925101 3.926898 3.180542 2.682215 1.473387 21 C 5.491763 4.803320 2.599233 1.472408 1.580950 22 C 6.619236 6.183607 3.883942 2.623135 2.681558 23 C 8.507472 8.410337 6.087212 4.796357 4.887143 24 C 8.804584 8.387376 6.040890 4.837710 4.725731 25 C 10.205471 9.659033 7.320149 6.190958 5.956599 26 C 11.289884 10.874739 8.486760 7.335908 7.195373 27 C 12.582511 12.067840 9.693350 8.585894 8.363935 28 C 12.895334 12.180138 9.884482 8.852861 8.488348 29 C 11.965415 11.114255 8.908442 7.936707 7.474147 30 C 10.600769 9.810971 7.582518 6.567894 6.143273 31 C 14.292709 13.517292 11.244683 10.247856 9.844510 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126837 5.450686 4.160449 2.760789 2.222187 35 H 7.508962 6.985534 6.339664 5.355441 3.795521 36 H 5.968711 4.908458 2.759577 2.182833 2.211310 37 H 9.279256 9.333676 7.032229 5.738470 5.863272 38 H 11.217915 10.984755 8.575592 7.390818 7.389233 39 H 13.433976 13.003510 10.601032 9.479387 9.313310 40 H 12.393777 11.396983 9.300610 8.416593 7.856926 41 H 9.925071 9.005158 6.882768 5.942495 5.413609 42 H 4.143624 2.666274 1.086811 2.174709 2.892608 43 H 3.900789 3.178354 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723987 4.034381 3.615489 2.644890 22 C 3.105669 4.125778 4.617408 4.556177 3.865314 23 C 4.750424 5.575512 6.279845 6.589998 6.129375 24 C 4.831569 5.532077 5.924170 6.115353 5.739779 25 C 6.072937 6.588108 6.783676 7.001615 6.786427 26 C 7.186158 7.701116 8.006949 8.321127 8.112627 27 C 8.377398 8.781055 8.950225 9.268065 9.160132 28 C 8.614311 8.901286 8.841602 9.081883 9.078212 29 C 7.718788 7.966639 7.758218 7.896313 7.921149 30 C 6.409079 6.761185 6.653660 6.767141 6.689006 31 C 9.972627 10.183927 10.038444 10.283416 10.352335 32 H 5.621800 6.317602 7.038459 6.644138 5.774743 33 H 5.519297 6.145078 6.051960 4.955752 3.927651 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375912 4.345911 3.672900 2.713332 37 H 5.576518 6.345863 7.138301 7.554684 7.138184 38 H 7.280712 7.885997 8.374935 8.740821 8.453102 39 H 9.261385 9.674570 9.915200 10.283336 10.167973 40 H 8.182044 8.328625 7.933743 7.997212 8.113866 41 H 5.817747 6.132856 5.871369 5.859785 5.799001 42 H 4.297554 5.239020 5.254834 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032784 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796291 29 C 6.484777 5.518029 4.950551 3.764155 2.421228 30 C 5.125497 4.133106 3.767879 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319299 7.334491 9.050984 9.470189 10.900883 33 H 5.016719 6.466793 8.799945 8.614405 9.790478 34 H 2.972921 3.099939 4.335911 4.720473 6.054390 35 H 4.843417 5.226946 6.636068 6.188711 6.854117 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288752 4.841714 2.741830 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945138 6.153848 5.890040 4.632145 3.404443 41 H 4.471629 3.735340 4.030219 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216415 7.363212 43 H 3.069494 4.100687 6.082482 6.126097 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926453 13.246256 13.629274 12.750269 11.375231 33 H 11.061263 12.185207 12.180840 11.044586 9.796906 34 H 7.023993 8.288315 8.698357 7.945574 6.617014 35 H 8.030869 8.852065 8.650820 7.577663 6.605735 36 H 6.242924 7.309313 7.307128 6.232014 4.945368 37 H 2.926792 4.257245 5.286561 5.303293 4.303138 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725859 9.766376 8.692753 7.427750 43 H 8.476800 9.696868 9.971553 9.082852 7.770755 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088023 5.528100 6.065094 0.000000 35 H 9.758391 8.079734 7.050437 4.189702 0.000000 36 H 8.624439 6.893188 4.890312 3.982097 5.084004 37 H 6.627243 9.743405 9.777979 5.035213 7.434787 38 H 4.584661 11.783580 11.266695 6.958267 8.471188 39 H 2.673483 14.059864 13.158220 9.092083 9.804665 40 H 2.675253 13.221507 11.231839 8.530812 7.677465 41 H 4.599849 10.745037 8.923172 6.177809 5.855933 42 H 11.072863 5.192954 2.573867 4.775424 6.225502 43 H 11.332228 4.806732 3.537305 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584378 2.284668 0.000000 39 H 8.301326 4.713446 2.456810 0.000000 40 H 6.560953 6.321009 4.954261 4.298536 0.000000 41 H 4.160481 4.771164 4.292826 4.954337 2.479760 42 H 2.499286 7.500281 8.826184 10.684072 8.967538 43 H 3.207755 6.965527 8.488044 10.552077 9.535292 41 42 43 41 H 0.000000 42 H 6.627422 0.000000 43 H 7.165630 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237894 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889790454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548955355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000025 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1774 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2249 2158. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001168 -0.000000246 0.000000096 2 9 -0.000000286 -0.000001867 0.000000010 3 9 -0.000001130 0.000000725 -0.000000193 4 8 0.000001034 0.000000390 0.000000137 5 1 0.000001078 0.000000413 0.000000181 6 7 -0.000000131 0.000001227 -0.000000116 7 7 0.000000811 0.000000827 -0.000000046 8 7 0.000000168 0.000001237 0.000000192 9 7 0.000000147 -0.000000041 -0.000000045 10 7 -0.000000737 -0.000000883 -0.000000150 11 6 0.000000746 0.000000830 0.000000085 12 6 -0.000000324 0.000001400 -0.000000214 13 6 0.000000105 0.000001323 -0.000000023 14 6 0.000000158 0.000000451 0.000000054 15 6 -0.000000013 0.000000127 -0.000000026 16 6 -0.000000077 -0.000000680 0.000000059 17 6 -0.000000467 -0.000001354 0.000000028 18 6 -0.000001191 -0.000000901 -0.000000105 19 6 -0.000001503 -0.000000516 -0.000000159 20 6 -0.000001077 0.000000002 -0.000000082 21 6 0.000000016 0.000000432 -0.000000152 22 6 0.000000316 0.000000269 0.000000109 23 6 0.000001081 -0.000000497 0.000000136 24 6 0.000000514 -0.000000217 0.000000083 25 6 0.000000183 -0.000000432 0.000000060 26 6 0.000000659 -0.000000599 0.000000033 27 6 0.000000374 -0.000001009 -0.000000039 28 6 -0.000000236 -0.000000645 -0.000000159 29 6 -0.000000593 -0.000000254 -0.000000279 30 6 -0.000000453 -0.000000304 -0.000000067 31 6 -0.000000716 -0.000000475 0.000000402 32 1 0.000000960 0.000000672 0.000000123 33 1 -0.000000718 0.000001736 -0.000000106 34 1 0.000000530 -0.000000812 0.000000050 35 1 -0.000001532 -0.000001533 -0.000000146 36 1 -0.000000442 0.000000748 -0.000000089 37 1 0.000001545 -0.000000730 0.000000223 38 1 0.000001156 -0.000000635 0.000000192 39 1 0.000000681 -0.000000889 0.000000168 40 1 -0.000001243 -0.000000282 -0.000000103 41 1 -0.000000798 -0.000000127 -0.000000062 42 1 -0.000000318 0.000001481 -0.000000077 43 1 0.000000556 0.000001642 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000086 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.86D-11 DEPred=-1.37D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.70538803D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26045 0.73955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.533068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669524 5.269941 7.278479 2 9 0 -1.115087 8.032207 3.889938 3 9 0 3.891415 9.710678 3.949325 4 8 0 3.114478 5.648252 4.846610 5 1 0 3.310389 5.419889 3.916276 6 7 0 5.280788 7.424231 0.936324 7 7 0 4.419062 6.009493 2.463443 8 7 0 4.982853 7.078433 3.075658 9 7 0 2.048233 7.513496 8.466227 10 7 0 -0.476333 9.384198 15.405913 11 6 0 4.621283 6.267853 1.183432 12 6 0 5.485263 7.908081 2.148367 13 6 0 4.947652 7.189125 4.523475 14 6 0 3.542149 6.942828 5.040572 15 6 0 2.431914 8.038002 4.930411 16 6 0 1.069211 7.566265 4.581799 17 6 0 0.118713 8.445182 4.213961 18 6 0 0.358908 9.865682 4.401118 19 6 0 1.646228 10.254512 4.347259 20 6 0 2.669011 9.406423 4.438398 21 6 0 3.080872 7.565703 6.292465 22 6 0 2.302052 6.892515 7.351517 23 6 0 1.021347 5.485247 8.851877 24 6 0 1.322203 6.728955 9.333535 25 6 0 0.937310 7.281652 10.646637 26 6 0 0.399021 6.469714 11.652111 27 6 0 0.031750 7.005735 12.875795 28 6 0 0.204938 8.373565 13.114552 29 6 0 0.748780 9.193462 12.120334 30 6 0 1.110759 8.647285 10.898933 31 6 0 -0.171887 8.933101 14.382054 32 1 0 4.280392 5.596798 0.408745 33 1 0 5.976168 8.836688 2.397687 34 1 0 0.844807 6.509523 4.642384 35 1 0 -0.460540 10.489155 4.752843 36 1 0 3.714595 8.343871 6.705535 37 1 0 0.453271 4.697148 9.323770 38 1 0 0.273942 5.404852 11.488646 39 1 0 -0.383020 6.370447 13.650114 40 1 0 0.883648 10.252691 12.308046 41 1 0 1.532994 9.275204 10.123538 42 1 0 5.318209 8.173766 4.796107 43 1 0 5.597736 6.424150 4.956791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183279 0.000000 3 F 5.978312 5.280706 0.000000 4 O 2.853944 4.948503 4.232264 0.000000 5 H 3.744240 5.139041 4.330076 0.977780 0.000000 6 N 7.609541 7.071116 4.029438 4.810128 4.096336 7 N 5.593878 6.062431 4.023062 2.740788 1.920289 8 N 5.649115 6.225561 2.980478 2.944913 2.500909 9 N 2.566653 5.587314 5.350452 4.209233 5.165103 10 N 9.358793 11.612647 12.265285 11.762232 12.730545 11 C 6.845313 6.583620 4.476149 4.009145 3.147367 12 C 6.916480 6.827378 3.005521 4.243579 3.747890 13 C 4.692488 6.153777 2.793477 2.416451 2.485864 14 C 3.363555 4.919405 2.995630 1.377117 1.907118 15 C 3.709019 3.696463 2.427039 2.486728 2.941888 16 C 3.592431 2.338148 3.600467 2.816383 3.173757 17 C 4.677439 1.340821 3.988082 4.147007 4.407700 18 C 5.578329 2.407405 3.564652 5.057504 5.358301 19 C 5.782606 3.573883 2.344135 4.860323 5.131156 20 C 5.116201 4.063087 1.351309 3.806432 4.071417 21 C 2.869608 4.857555 3.278445 2.401717 3.209903 22 C 1.743036 4.995825 4.695000 2.912522 3.871209 23 C 1.715247 5.972621 7.080013 4.522160 5.440970 24 C 2.544132 6.105047 6.669426 4.951027 5.917199 25 C 3.990941 7.101313 7.712386 6.406900 7.375326 26 C 4.709808 8.061343 9.057239 7.373151 8.331948 27 C 6.084836 9.116716 10.094335 8.707110 9.671472 28 C 6.770321 9.324833 9.968920 9.178868 10.147725 29 C 6.299631 8.518330 8.769781 8.430427 9.386601 30 C 4.982606 7.379616 7.560417 7.045544 8.000748 31 C 8.201849 10.572878 11.223052 10.607315 11.575899 32 H 7.356406 6.867395 5.441601 4.588753 3.643484 33 H 7.422331 7.291084 2.741830 4.934837 4.592059 34 H 3.027493 2.593440 4.473203 2.436165 2.791708 35 H 6.177071 2.685076 4.493459 6.018628 6.373163 36 H 3.736259 5.599157 3.081578 3.328980 4.061161 37 H 2.447566 6.565737 8.114246 5.294486 6.158448 38 H 4.437495 8.159214 9.405723 7.228038 8.158495 39 H 6.783936 9.927659 11.114551 9.500302 10.454302 40 H 7.123339 8.932527 8.899925 9.047126 9.983330 41 H 4.914787 6.885866 6.623647 6.595593 7.520153 42 H 5.282734 6.498344 2.261610 3.352193 3.519841 43 H 4.706727 6.984699 3.837680 2.603983 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626936 6.153008 0.000000 10 N 15.695697 14.242930 13.680441 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426479 12 C 1.320973 2.200158 1.341865 7.203071 14.611026 13 C 3.610250 2.432010 1.452469 4.904808 12.355785 14 C 4.483243 2.877792 2.440268 3.780550 11.381950 15 C 4.944241 3.761587 3.296691 3.595040 10.954738 16 C 5.571987 4.258224 4.221734 4.006251 11.083999 17 C 6.199376 5.243081 5.179151 4.761602 11.247027 18 C 6.495412 5.925338 5.559359 4.991163 11.046944 19 C 5.731927 5.409026 4.778861 4.963937 11.294093 20 C 4.797394 4.301426 3.553937 4.493544 11.409648 21 C 5.792054 4.344417 3.768662 2.407137 9.950656 22 C 7.092974 5.399512 5.050171 1.301007 8.877004 23 C 9.195568 7.254750 7.183069 2.305865 7.771760 24 C 9.309509 7.570094 7.258342 1.376535 6.867228 25 C 10.638435 8.983632 8.586469 2.458066 5.391641 26 C 11.814010 10.040128 9.743593 3.736207 4.832338 27 C 13.049080 11.342754 10.980045 4.875275 3.509521 28 C 13.227801 11.695888 11.193089 5.073892 2.595351 29 C 12.196366 10.810374 10.208178 4.226507 3.511739 30 C 10.869157 9.437177 8.868937 2.842955 4.834747 31 C 14.587529 13.102580 12.563668 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182889 33 H 2.148062 3.228303 2.130206 7.348924 14.530949 34 H 5.852307 4.215817 4.461134 4.132550 11.218856 35 H 7.544694 7.008512 6.639014 5.379378 10.710233 36 H 6.048347 4.892949 4.047941 2.562483 9.713018 37 H 10.054409 8.032051 8.076295 3.348298 7.734667 38 H 11.853181 9.949971 9.785351 4.090172 5.634101 39 H 13.958138 12.179158 11.879098 5.838684 3.489160 40 H 12.516033 11.288051 10.588503 4.859941 3.492937 41 H 10.093412 8.813134 8.148617 2.473008 5.652677 42 H 3.932064 3.306640 2.066921 4.959686 12.149479 43 H 4.155090 2.788907 2.084426 5.108990 12.443486 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615558 1.517726 0.000000 15 C 4.686855 4.132746 2.686098 1.563381 0.000000 16 C 5.084485 5.053706 3.897171 2.591248 1.483585 17 C 5.847906 5.775381 4.999214 3.828873 2.455606 18 C 6.439388 5.931830 5.313709 4.368638 2.813880 19 C 5.895269 5.007899 4.508553 3.878459 2.422867 20 C 4.925118 3.926901 3.180543 2.682216 1.473387 21 C 5.491767 4.803319 2.599232 1.472408 1.580950 22 C 6.619238 6.183605 3.883941 2.623135 2.681559 23 C 8.507471 8.410334 6.087211 4.796356 4.887142 24 C 8.804586 8.387375 6.040887 4.837709 4.725734 25 C 10.205474 9.659031 7.320145 6.190957 5.956605 26 C 11.289885 10.874738 8.486758 7.335908 7.195376 27 C 12.582513 12.067839 9.693346 8.585893 8.363939 28 C 12.895338 12.180136 9.884474 8.852860 8.488356 29 C 11.965421 11.114253 8.908432 7.936706 7.474157 30 C 10.600775 9.810969 7.582509 6.567893 6.143283 31 C 14.292714 13.517290 11.244675 10.247855 9.844519 32 H 1.080122 3.133693 4.462259 4.879613 5.460935 33 H 3.147863 1.079564 2.879459 4.061526 4.428806 34 H 5.126844 5.450681 4.160449 2.760790 2.222188 35 H 7.508995 6.985543 6.339665 5.355440 3.795520 36 H 5.968715 4.908458 2.759575 2.182834 2.211310 37 H 9.279254 9.333673 7.032229 5.738470 5.863270 38 H 11.217914 10.984755 8.575594 7.390819 7.389234 39 H 13.433977 13.003509 10.601030 9.479387 9.313314 40 H 12.393785 11.396980 9.300598 8.416591 7.856938 41 H 9.925079 9.005155 6.882756 5.942493 5.413622 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900786 3.178357 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723983 4.034375 3.615484 2.644890 22 C 3.105668 4.125773 4.617400 4.556171 3.865314 23 C 4.750421 5.575503 6.279833 6.589989 6.129373 24 C 4.831572 5.532076 5.924165 6.115349 5.739782 25 C 6.072945 6.588111 6.783676 7.001616 6.786432 26 C 7.186160 7.701111 8.006941 8.321123 8.112630 27 C 8.377403 8.781055 8.950222 9.268064 9.160137 28 C 8.614324 8.901296 8.841609 9.081889 9.078221 29 C 7.718805 7.966658 7.758233 7.896324 7.921160 30 C 6.409096 6.761201 6.653673 6.767151 6.689016 31 C 9.972641 10.183940 10.038453 10.283423 10.352344 32 H 5.621821 6.317638 7.038498 6.644171 5.774764 33 H 5.519288 6.145072 6.051956 4.955747 3.927644 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375908 4.345904 3.672895 2.713332 37 H 5.576514 6.345852 7.138288 7.554674 7.138181 38 H 7.280707 7.885984 8.374920 8.740812 8.453101 39 H 9.261387 9.674566 9.915193 10.283332 10.167976 40 H 8.182067 8.328651 7.933766 7.997229 8.113880 41 H 5.817769 6.132881 5.871391 5.859801 5.799015 42 H 4.297553 5.239019 5.254832 4.244338 2.943747 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032784 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319304 7.334494 9.050984 9.470193 10.900888 33 H 5.016716 6.466789 8.799942 8.614402 9.790475 34 H 2.972923 3.099943 4.335913 4.720482 6.054402 35 H 4.843408 5.226934 6.636051 6.188701 6.854113 36 H 1.085254 2.125795 4.475724 3.903572 4.936993 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288755 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471626 3.735339 4.030221 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216414 7.363209 43 H 3.069490 4.100684 6.082480 6.126089 7.404676 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926455 13.246260 13.629281 12.750279 11.375240 33 H 11.061261 12.185205 12.180836 11.044580 9.796900 34 H 7.024000 8.288325 8.698374 7.945595 6.617035 35 H 8.030856 8.852057 8.650824 7.577678 6.605746 36 H 6.242925 7.309313 7.307124 6.232007 4.945361 37 H 2.926791 4.257245 5.286562 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725857 9.766370 8.692742 7.427741 43 H 8.476793 9.696857 9.971536 9.082830 7.770735 31 32 33 34 35 31 C 0.000000 32 H 15.040183 0.000000 33 H 13.469704 4.162744 0.000000 34 H 10.088041 5.528112 6.065083 0.000000 35 H 9.758398 8.079776 7.050433 4.189702 0.000000 36 H 8.624435 6.893193 4.890310 3.982099 5.083994 37 H 6.627244 9.743403 9.777976 5.035213 7.434768 38 H 4.584661 11.783578 11.266695 6.958268 8.471166 39 H 2.673483 14.059865 13.158219 9.092089 9.804652 40 H 2.675253 13.221520 11.231832 8.530838 7.677490 41 H 4.599849 10.745049 8.923165 6.177835 5.855956 42 H 11.072856 5.192954 2.573867 4.775422 6.225498 43 H 11.332209 4.806728 3.537310 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584382 2.284665 0.000000 39 H 8.301326 4.713445 2.456810 0.000000 40 H 6.560944 6.321012 4.954261 4.298536 0.000000 41 H 4.160470 4.771166 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826188 10.684073 8.967525 43 H 3.207749 6.965527 8.488044 10.552070 9.535266 41 42 43 41 H 0.000000 42 H 6.627409 0.000000 43 H 7.165606 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237887 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9885071918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9544236991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000009 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2027 758. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1182 223. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001218 -0.000000241 0.000000208 2 9 -0.000000244 -0.000001886 0.000000039 3 9 -0.000001188 0.000000662 -0.000000148 4 8 0.000000944 0.000000313 0.000000086 5 1 0.000001057 0.000000407 0.000000127 6 7 0.000000042 0.000001285 -0.000000005 7 7 0.000000708 0.000000901 0.000000126 8 7 0.000000244 0.000001241 -0.000000133 9 7 0.000000014 0.000000087 0.000000005 10 7 -0.000000802 -0.000000798 -0.000000084 11 6 0.000000531 0.000000885 0.000000057 12 6 -0.000000248 0.000001360 -0.000000023 13 6 0.000000223 0.000001271 -0.000000067 14 6 0.000000346 0.000000579 0.000000055 15 6 -0.000000253 0.000000068 -0.000000058 16 6 -0.000000061 -0.000000723 -0.000000003 17 6 -0.000000588 -0.000001240 -0.000000032 18 6 -0.000001165 -0.000001120 -0.000000134 19 6 -0.000001306 -0.000000481 -0.000000161 20 6 -0.000001021 0.000000220 -0.000000175 21 6 0.000000009 0.000000434 0.000000064 22 6 0.000000386 0.000000058 0.000000005 23 6 0.000001141 -0.000000430 0.000000156 24 6 0.000000469 -0.000000340 0.000000074 25 6 0.000000235 -0.000000373 0.000000024 26 6 0.000000678 -0.000000603 0.000000106 27 6 0.000000397 -0.000000681 0.000000104 28 6 -0.000000312 -0.000000650 -0.000000030 29 6 -0.000000761 -0.000000382 -0.000000066 30 6 -0.000000488 -0.000000313 -0.000000072 31 6 -0.000000552 -0.000000731 -0.000000035 32 1 0.000000887 0.000000669 0.000000066 33 1 -0.000000721 0.000001632 -0.000000159 34 1 0.000000511 -0.000000875 0.000000099 35 1 -0.000001572 -0.000001473 -0.000000131 36 1 -0.000000388 0.000000796 -0.000000079 37 1 0.000001551 -0.000000718 0.000000217 38 1 0.000001221 -0.000000688 0.000000173 39 1 0.000000748 -0.000000869 0.000000116 40 1 -0.000001293 -0.000000298 -0.000000151 41 1 -0.000000808 -0.000000111 -0.000000100 42 1 -0.000000347 0.000001505 -0.000000085 43 1 0.000000559 0.000001651 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000036 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.68D-11 DEPred=-3.53D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.58665004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80953 0.19047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 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-3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.317372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669548 5.269931 7.278488 2 9 0 -1.115085 8.032209 3.889957 3 9 0 3.891419 9.710674 3.949327 4 8 0 3.114481 5.648250 4.846610 5 1 0 3.310384 5.419889 3.916273 6 7 0 5.280776 7.424238 0.936318 7 7 0 4.419045 6.009501 2.463434 8 7 0 4.982848 7.078434 3.075651 9 7 0 2.048239 7.513494 8.466228 10 7 0 -0.476362 9.384209 15.405898 11 6 0 4.621262 6.267866 1.183423 12 6 0 5.485261 7.908081 2.148361 13 6 0 4.947655 7.189121 4.523469 14 6 0 3.542153 6.942825 5.040572 15 6 0 2.431920 8.038000 4.930418 16 6 0 1.069215 7.566265 4.581811 17 6 0 0.118716 8.445182 4.213975 18 6 0 0.358914 9.865682 4.401129 19 6 0 1.646234 10.254510 4.347265 20 6 0 2.669016 9.406421 4.438403 21 6 0 3.080883 7.565699 6.292468 22 6 0 2.302065 6.892510 7.351521 23 6 0 1.021367 5.485238 8.851885 24 6 0 1.322213 6.728951 9.333538 25 6 0 0.937312 7.281651 10.646636 26 6 0 0.399018 6.469715 11.652110 27 6 0 0.031740 7.005739 12.875789 28 6 0 0.204925 8.373570 13.114544 29 6 0 0.748772 9.193465 12.120328 30 6 0 1.110760 8.647285 10.898930 31 6 0 -0.171909 8.933109 14.382043 32 1 0 4.280361 5.596816 0.408735 33 1 0 5.976176 8.836683 2.397684 34 1 0 0.844809 6.509523 4.642400 35 1 0 -0.460532 10.489157 4.752855 36 1 0 3.714608 8.343865 6.705537 37 1 0 0.453296 4.697137 9.323779 38 1 0 0.273940 5.404852 11.488646 39 1 0 -0.383036 6.370453 13.650107 40 1 0 0.883639 10.252694 12.308038 41 1 0 1.532998 9.275202 10.123536 42 1 0 5.318215 8.173760 4.796102 43 1 0 5.597739 6.424143 4.956779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978313 5.280706 0.000000 4 O 2.853942 4.948502 4.232262 0.000000 5 H 3.744238 5.139035 4.330073 0.977780 0.000000 6 N 7.609542 7.071114 4.029433 4.810130 4.096339 7 N 5.593875 6.062417 4.023052 2.740787 1.920289 8 N 5.649113 6.225558 2.980472 2.944914 2.500910 9 N 2.566653 5.587302 5.350450 4.209233 5.165102 10 N 9.358793 11.612613 12.265281 11.762232 12.730545 11 C 6.845312 6.583609 4.476139 4.009146 3.147369 12 C 6.916481 6.827381 3.005520 4.243582 3.747893 13 C 4.692484 6.153776 2.793476 2.416450 2.485865 14 C 3.363553 4.919405 2.995629 1.377117 1.907118 15 C 3.709023 3.696463 2.427039 2.486729 2.941886 16 C 3.592438 2.338148 3.600467 2.816383 3.173753 17 C 4.677450 1.340821 3.988082 4.147007 4.407694 18 C 5.578341 2.407405 3.564652 5.057503 5.358296 19 C 5.782615 3.573883 2.344135 4.860322 5.131151 20 C 5.116206 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857555 3.278445 2.401717 3.209902 22 C 1.743036 4.995824 4.695000 2.912522 3.871208 23 C 1.715247 5.972622 7.080013 4.522159 5.440968 24 C 2.544132 6.105037 6.669425 4.951026 5.917198 25 C 3.990941 7.101295 7.712383 6.406900 7.375325 26 C 4.709808 8.061322 9.057237 7.373152 8.331948 27 C 6.084836 9.116690 10.094332 8.707112 9.671472 28 C 6.770321 9.324804 9.968917 9.178868 10.147724 29 C 6.299631 8.518303 8.769777 8.430427 9.386599 30 C 4.982606 7.379594 7.560413 7.045544 8.000745 31 C 8.201849 10.572846 11.223048 10.607315 11.575898 32 H 7.356406 6.867378 5.441589 4.588753 3.643485 33 H 7.422332 7.291093 2.741836 4.934840 4.592062 34 H 3.027498 2.593440 4.473204 2.436165 2.791706 35 H 6.177085 2.685075 4.493459 6.018629 6.373159 36 H 3.736257 5.599157 3.081578 3.328980 4.061161 37 H 2.447566 6.565741 8.114246 5.294485 6.158446 38 H 4.437495 8.159196 9.405722 7.228040 8.158496 39 H 6.783935 9.927632 11.114549 9.500303 10.454303 40 H 7.123339 8.932499 8.899921 9.047125 9.983327 41 H 4.914788 6.885847 6.623643 6.595591 7.520150 42 H 5.282729 6.498345 2.261611 3.352193 3.519842 43 H 4.706721 6.984697 3.837679 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695696 14.242929 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426476 12 C 1.320973 2.200158 1.341864 7.203073 14.611030 13 C 3.610250 2.432010 1.452469 4.904812 12.355793 14 C 4.483244 2.877789 2.440268 3.780550 11.381951 15 C 4.944241 3.761579 3.296689 3.595035 10.954728 16 C 5.571987 4.258215 4.221732 4.006241 11.083979 17 C 6.199374 5.243068 5.179147 4.761592 11.247001 18 C 6.495406 5.925323 5.559354 4.991156 11.046920 19 C 5.731920 5.409011 4.778855 4.963933 11.294078 20 C 4.797389 4.301414 3.553932 4.493541 11.409638 21 C 5.792054 4.344413 3.768662 2.407138 9.950657 22 C 7.092975 5.399509 5.050171 1.301007 8.877004 23 C 9.195569 7.254748 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983631 8.586470 2.458066 5.391642 26 C 11.814012 10.040128 9.743597 3.736207 4.832338 27 C 13.049081 11.342754 10.980049 4.875276 3.509521 28 C 13.227800 11.695887 11.193091 5.073892 2.595351 29 C 12.196364 10.810371 10.208179 4.226507 3.511739 30 C 10.869154 9.437173 8.868937 2.842954 4.834747 31 C 14.587529 13.102579 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182882 33 H 2.148062 3.228302 2.130206 7.348928 14.530955 34 H 5.852312 4.215812 4.461135 4.132537 11.218833 35 H 7.544687 7.008497 6.639009 5.379372 10.710205 36 H 6.048346 4.892946 4.047940 2.562486 9.713024 37 H 10.054410 8.032048 8.076294 3.348298 7.734667 38 H 11.853184 9.949972 9.785356 4.090173 5.634101 39 H 13.958140 12.179159 11.879102 5.838685 3.489160 40 H 12.516030 11.288047 10.588504 4.859940 3.492937 41 H 10.093408 8.813128 8.148616 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149489 43 H 4.155090 2.788910 2.084426 5.108998 12.443503 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686850 4.132748 2.686099 1.563381 0.000000 16 C 5.084478 5.053710 3.897171 2.591248 1.483585 17 C 5.847895 5.775383 4.999213 3.828872 2.455606 18 C 6.439373 5.931829 5.313708 4.368638 2.813880 19 C 5.895254 5.007898 4.508552 3.878459 2.422867 20 C 4.925108 3.926901 3.180542 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619236 6.183607 3.883942 2.623135 2.681558 23 C 8.507470 8.410335 6.087210 4.796355 4.887142 24 C 8.804583 8.387376 6.040890 4.837709 4.725730 25 C 10.205471 9.659033 7.320149 6.190957 5.956599 26 C 11.289884 10.874741 8.486764 7.335909 7.195370 27 C 12.582511 12.067843 9.693354 8.585895 8.363932 28 C 12.895335 12.180139 9.884482 8.852861 8.488347 29 C 11.965416 11.114254 8.908438 7.936706 7.474148 30 C 10.600770 9.810970 7.582513 6.567893 6.143275 31 C 14.292710 13.517293 11.244683 10.247857 9.844509 32 H 1.080122 3.133693 4.462259 4.879611 5.460927 33 H 3.147863 1.079564 2.879458 4.061530 4.428813 34 H 5.126842 5.450687 4.160450 2.760789 2.222188 35 H 7.508980 6.985542 6.339664 5.355441 3.795521 36 H 5.968713 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333674 7.032228 5.738468 5.863271 38 H 11.217915 10.984760 8.575600 7.390821 7.389229 39 H 13.433977 13.003514 10.601038 9.479389 9.313306 40 H 12.393778 11.396981 9.300603 8.416591 7.856929 41 H 9.925072 9.005155 6.882759 5.942492 5.413613 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723984 4.034378 3.615486 2.644891 22 C 3.105665 4.125772 4.617402 4.556173 3.865314 23 C 4.750420 5.575504 6.279837 6.589993 6.129375 24 C 4.831564 5.532068 5.924161 6.115347 5.739779 25 C 6.072932 6.588097 6.783666 7.001609 6.786427 26 C 7.186147 7.701096 8.006929 8.321116 8.112625 27 C 8.377387 8.781035 8.950206 9.268054 9.160130 28 C 8.614306 8.901274 8.841590 9.081877 9.078213 29 C 7.718788 7.966637 7.758214 7.896312 7.921152 30 C 6.409081 6.761184 6.653659 6.767142 6.689010 31 C 9.972622 10.183915 10.038431 10.283409 10.352335 32 H 5.621811 6.317621 7.038478 6.644152 5.774751 33 H 5.519297 6.145081 6.051964 4.955754 3.927651 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345907 3.672898 2.713334 37 H 5.576514 6.345855 7.138295 7.554680 7.138184 38 H 7.280696 7.885971 8.374911 8.740806 8.453098 39 H 9.261371 9.674546 9.915176 10.283322 10.167970 40 H 8.182049 8.328629 7.933746 7.997215 8.113871 41 H 5.817755 6.132865 5.871378 5.859793 5.799008 42 H 4.297554 5.239020 5.254833 4.244340 2.943749 43 H 4.685357 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133104 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625283 5.707724 4.232133 32 H 6.319301 7.334491 9.050982 9.470189 10.900884 33 H 5.016719 6.466792 8.799944 8.614405 9.790479 34 H 2.972921 3.099937 4.335908 4.720470 6.054386 35 H 4.843411 5.226937 6.636058 6.188698 6.854102 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216416 7.363213 43 H 3.069492 4.100686 6.082480 6.126095 7.404685 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926452 13.246256 13.629275 12.750271 11.375233 33 H 11.061267 12.185211 12.180842 11.044584 9.796904 34 H 7.023984 8.288306 8.698353 7.945576 6.617018 35 H 8.030843 8.852039 8.650802 7.577657 6.605731 36 H 6.242929 7.309317 7.307129 6.232011 4.945365 37 H 2.926790 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725864 9.766377 8.692749 7.427746 43 H 8.476805 9.696872 9.971551 9.082843 7.770746 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088019 5.528107 6.065093 0.000000 35 H 9.758373 8.079755 7.050440 4.189702 0.000000 36 H 8.624440 6.893190 4.890312 3.982097 5.083998 37 H 6.627244 9.743401 9.777977 5.035210 7.434778 38 H 4.584661 11.783578 11.266701 6.958253 8.471156 39 H 2.673483 14.059862 13.158225 9.092070 9.804633 40 H 2.675254 13.221510 11.231836 8.530818 7.677467 41 H 4.599849 10.745040 8.923168 6.177818 5.855942 42 H 11.072864 5.192954 2.573867 4.775423 6.225500 43 H 11.332226 4.806731 3.537306 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284662 0.000000 39 H 8.301331 4.713443 2.456810 0.000000 40 H 6.560948 6.321013 4.954261 4.298536 0.000000 41 H 4.160473 4.771168 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826194 10.684080 8.967531 43 H 3.207751 6.965524 8.488055 10.552085 9.535279 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165615 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237894 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890094491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549259434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000021 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1230 350. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2852. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1882 5. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001156 -0.000000217 0.000000139 2 9 -0.000000341 -0.000001913 0.000000001 3 9 -0.000001141 0.000000714 -0.000000155 4 8 0.000000977 0.000000378 0.000000078 5 1 0.000001062 0.000000387 0.000000139 6 7 -0.000000024 0.000001181 -0.000000100 7 7 0.000000785 0.000000822 0.000000007 8 7 0.000000186 0.000001188 0.000000044 9 7 0.000000135 -0.000000020 0.000000007 10 7 -0.000000760 -0.000000808 -0.000000026 11 6 0.000000617 0.000000900 0.000000098 12 6 -0.000000305 0.000001450 -0.000000121 13 6 0.000000103 0.000001271 0.000000021 14 6 0.000000295 0.000000734 0.000000051 15 6 -0.000000333 -0.000000104 -0.000000116 16 6 -0.000000027 -0.000000656 0.000000012 17 6 -0.000000340 -0.000001232 0.000000006 18 6 -0.000001317 -0.000001167 -0.000000113 19 6 -0.000001479 -0.000000264 -0.000000183 20 6 -0.000000880 -0.000000090 -0.000000047 21 6 0.000000004 0.000000408 0.000000033 22 6 0.000000393 0.000000156 0.000000032 23 6 0.000001081 -0.000000478 0.000000125 24 6 0.000000516 -0.000000216 0.000000073 25 6 0.000000202 -0.000000379 0.000000065 26 6 0.000000646 -0.000000607 0.000000102 27 6 0.000000425 -0.000000610 0.000000123 28 6 -0.000000286 -0.000000592 0.000000001 29 6 -0.000000780 -0.000000429 -0.000000003 30 6 -0.000000500 -0.000000281 -0.000000034 31 6 -0.000000545 -0.000000783 -0.000000213 32 1 0.000000963 0.000000669 0.000000110 33 1 -0.000000728 0.000001720 -0.000000132 34 1 0.000000534 -0.000000788 0.000000076 35 1 -0.000001503 -0.000001501 -0.000000149 36 1 -0.000000410 0.000000776 -0.000000091 37 1 0.000001512 -0.000000744 0.000000231 38 1 0.000001212 -0.000000687 0.000000171 39 1 0.000000763 -0.000000881 0.000000114 40 1 -0.000001280 -0.000000338 -0.000000163 41 1 -0.000000825 -0.000000116 -0.000000113 42 1 -0.000000346 0.000001496 -0.000000099 43 1 0.000000582 0.000001648 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000054 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.36D-12 DEPred=-6.32D-12 R=-2.16D-01 Trust test=-2.16D-01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.61825264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26538480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 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2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 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0.00001 0.00001 -2.00777 D59 -0.21183 -0.00000 0.00000 0.00000 0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 0.00000 0.00000 0.00000 0.00000 0.51322 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 0.00000 0.00000 0.00000 0.00000 2.65925 D73 2.74620 0.00000 0.00000 0.00000 0.00000 2.74620 D74 -0.25978 -0.00000 0.00000 -0.00000 -0.00000 -0.25978 D75 -0.08779 -0.00000 0.00000 -0.00004 -0.00004 -0.08783 D76 3.03933 -0.00000 0.00000 -0.00004 -0.00004 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0.00000 -0.00000 -0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000044 0.000004 NO Predicted change in Energy=-2.519572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669465 5.269963 7.278459 2 9 0 -1.115085 8.032212 3.889879 3 9 0 3.891415 9.710683 3.949330 4 8 0 3.114468 5.648258 4.846612 5 1 0 3.310393 5.419888 3.916282 6 7 0 5.280813 7.424216 0.936342 7 7 0 4.419092 6.009476 2.463461 8 7 0 4.982863 7.078429 3.075675 9 7 0 2.048216 7.513502 8.466225 10 7 0 -0.476269 9.384172 15.405949 11 6 0 4.621321 6.267832 1.183451 12 6 0 5.485270 7.908078 2.148383 13 6 0 4.947646 7.189130 4.523491 14 6 0 3.542137 6.942834 5.040574 15 6 0 2.431903 8.038006 4.930396 16 6 0 1.069205 7.566269 4.581767 17 6 0 0.118710 8.445186 4.213919 18 6 0 0.358903 9.865686 4.401081 19 6 0 1.646224 10.254517 4.347237 20 6 0 2.669005 9.406427 4.438388 21 6 0 3.080846 7.565712 6.292460 22 6 0 2.302020 6.892527 7.351508 23 6 0 1.021299 5.485266 8.851863 24 6 0 1.322179 6.728964 9.333530 25 6 0 0.937303 7.281654 10.646640 26 6 0 0.399047 6.469707 11.652124 27 6 0 0.031794 7.005720 12.875816 28 6 0 0.204967 8.373552 13.114572 29 6 0 0.748776 9.193459 12.120344 30 6 0 1.110739 8.647290 10.898934 31 6 0 -0.171839 8.933081 14.382083 32 1 0 4.280448 5.596766 0.408764 33 1 0 5.976160 8.836693 2.397702 34 1 0 0.844800 6.509526 4.642346 35 1 0 -0.460549 10.489158 4.752797 36 1 0 3.714564 8.343883 6.705534 37 1 0 0.453210 4.697173 9.323751 38 1 0 0.273983 5.404842 11.488660 39 1 0 -0.382950 6.370425 13.650143 40 1 0 0.883633 10.252690 12.308056 41 1 0 1.532949 9.275215 10.123533 42 1 0 5.318197 8.173772 4.796121 43 1 0 5.597726 6.424158 4.956818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183263 0.000000 3 F 5.978307 5.280705 0.000000 4 O 2.853949 4.948504 4.232264 0.000000 5 H 3.744244 5.139046 4.330081 0.977780 0.000000 6 N 7.609540 7.071107 4.029449 4.810124 4.096332 7 N 5.593884 6.062445 4.023081 2.740790 1.920290 8 N 5.649120 6.225560 2.980486 2.944912 2.500907 9 N 2.566653 5.587350 5.350451 4.209232 5.165104 10 N 9.358792 11.612742 12.265292 11.762230 12.730547 11 C 6.845315 6.583627 4.476168 4.009143 3.147365 12 C 6.916480 6.827364 3.005523 4.243575 3.747885 13 C 4.692496 6.153776 2.793477 2.416451 2.485863 14 C 3.363559 4.919406 2.995629 1.377117 1.907119 15 C 3.709012 3.696463 2.427038 2.486727 2.941890 16 C 3.592421 2.338148 3.600466 2.816383 3.173759 17 C 4.677423 1.340821 3.988081 4.147007 4.407704 18 C 5.578311 2.407405 3.564652 5.057503 5.358306 19 C 5.782593 3.573884 2.344135 4.860323 5.131162 20 C 5.116192 4.063086 1.351309 3.806432 4.071421 21 C 2.869609 4.857557 3.278442 2.401716 3.209903 22 C 1.743036 4.995835 4.694997 2.912522 3.871209 23 C 1.715247 5.972634 7.080010 4.522163 5.440973 24 C 2.544132 6.105084 6.669425 4.951027 5.917200 25 C 3.990940 7.101370 7.712387 6.406899 7.375327 26 C 4.709808 8.061419 9.057240 7.373146 8.331945 27 C 6.084835 9.116802 10.094337 8.707106 9.671470 28 C 6.770320 9.324914 9.968925 9.178866 10.147726 29 C 6.299630 8.518394 8.769787 8.430429 9.386606 30 C 4.982605 7.379666 7.560421 7.045547 8.000752 31 C 8.201848 10.572967 11.223058 10.607313 11.575900 32 H 7.356408 6.867411 5.441624 4.588753 3.643483 33 H 7.422330 7.291059 2.741819 4.934831 4.592054 34 H 3.027488 2.593440 4.473202 2.436164 2.791707 35 H 6.177049 2.685076 4.493459 6.018626 6.373168 36 H 3.736262 5.599157 3.081571 3.328979 4.061161 37 H 2.447567 6.565745 8.114243 5.294491 6.158452 38 H 4.437494 8.159293 9.405720 7.228030 8.158488 39 H 6.783935 9.927755 11.114553 9.500296 10.454299 40 H 7.123338 8.932587 8.899933 9.047130 9.983337 41 H 4.914786 6.885898 6.623652 6.595598 7.520161 42 H 5.282742 6.498341 2.261605 3.352193 3.519840 43 H 4.706742 6.984700 3.837678 2.603985 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626939 6.153005 0.000000 10 N 15.695699 14.242932 13.680433 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823770 15.426486 12 C 1.320973 2.200158 1.341864 7.203066 14.611018 13 C 3.610250 2.432010 1.452469 4.904800 12.355766 14 C 4.483241 2.877797 2.440268 3.780549 11.381947 15 C 4.944239 3.761598 3.296691 3.595053 10.954764 16 C 5.571979 4.258235 4.221732 4.006278 11.084051 17 C 6.199371 5.243097 5.179151 4.761632 11.247099 18 C 6.495413 5.925357 5.559362 4.991187 11.047013 19 C 5.731933 5.409046 4.778867 4.963952 11.294139 20 C 4.797398 4.301443 3.553942 4.493553 11.409673 21 C 5.792054 4.344422 3.768663 2.407136 9.950656 22 C 7.092973 5.399516 5.050171 1.301008 8.877004 23 C 9.195568 7.254755 7.183071 2.305866 7.771758 24 C 9.309508 7.570098 7.258339 1.376535 6.867228 25 C 10.638435 8.983635 8.586464 2.458066 5.391641 26 C 11.814005 10.040124 9.743582 3.736204 4.832338 27 C 13.049076 11.342752 10.980034 4.875273 3.509521 28 C 13.227802 11.695890 11.193082 5.073892 2.595351 29 C 12.196372 10.810382 10.208178 4.226510 3.511739 30 C 10.869162 9.437185 8.868938 2.842958 4.834746 31 C 14.587531 13.102582 12.563660 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577844 16.182903 33 H 2.148062 3.228303 2.130206 7.348915 14.530935 34 H 5.852293 4.215821 4.461129 4.132581 11.218911 35 H 7.544696 7.008530 6.639017 5.379404 10.710318 36 H 6.048347 4.892953 4.047942 2.562476 9.713007 37 H 10.054410 8.032057 8.076298 3.348298 7.734664 38 H 11.853170 9.949961 9.785334 4.090166 5.634101 39 H 13.958132 12.179152 11.879082 5.838681 3.489160 40 H 12.516043 11.288063 10.588507 4.859945 3.492936 41 H 10.093422 8.813147 8.148624 2.473015 5.652677 42 H 3.932064 3.306640 2.066921 4.959678 12.149460 43 H 4.155091 2.788901 2.084425 5.108975 12.443449 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061732 3.615554 1.517726 0.000000 15 C 4.686861 4.132738 2.686098 1.563380 0.000000 16 C 5.084489 5.053693 3.897170 2.591248 1.483585 17 C 5.847916 5.775369 4.999213 3.828873 2.455605 18 C 6.439403 5.931822 5.313708 4.368637 2.813880 19 C 5.895287 5.007895 4.508553 3.878459 2.422868 20 C 4.925133 3.926897 3.180543 2.682215 1.473386 21 C 5.491770 4.803316 2.599232 1.472408 1.580952 22 C 6.619240 6.183602 3.883940 2.623135 2.681562 23 C 8.507474 8.410333 6.087212 4.796358 4.887145 24 C 8.804589 8.387370 6.040881 4.837709 4.725745 25 C 10.205478 9.659026 7.320134 6.190956 5.956621 26 C 11.289884 10.874726 8.486738 7.335902 7.195394 27 C 12.582514 12.067828 9.693326 8.585888 8.363960 28 C 12.895344 12.180129 9.884459 8.852858 8.488378 29 C 11.965431 11.114252 8.908424 7.936708 7.474178 30 C 10.600785 9.810969 7.582504 6.567896 6.143301 31 C 14.292720 13.517283 11.244658 10.247853 9.844543 32 H 1.080122 3.133693 4.462258 4.879617 5.460945 33 H 3.147863 1.079564 2.879459 4.061519 4.428792 34 H 5.126840 5.450665 4.160448 2.760790 2.222188 35 H 7.509010 6.985535 6.339664 5.355438 3.795520 36 H 5.968719 4.908457 2.759576 2.182833 2.211310 37 H 9.279257 9.333672 7.032233 5.738473 5.863272 38 H 11.217907 10.984738 8.575569 7.390810 7.389248 39 H 13.433975 13.003494 10.601005 9.479380 9.313335 40 H 12.393799 11.396983 9.300594 8.416595 7.856960 41 H 9.925093 9.005160 6.882759 5.942500 5.413638 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900783 3.178360 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442560 2.734662 2.355606 1.331783 0.000000 21 C 2.640677 3.723984 4.034374 3.615482 2.644888 22 C 3.105677 4.125780 4.617402 4.556171 3.865313 23 C 4.750431 5.575510 6.279833 6.589988 6.129372 24 C 4.831597 5.532104 5.924186 6.115361 5.739788 25 C 6.072980 6.588156 6.783714 7.001639 6.786446 26 C 7.186203 7.701169 8.006991 8.321154 8.112646 27 C 8.377451 8.781121 8.950282 9.268102 9.160157 28 C 8.614370 8.901359 8.841667 9.081927 9.078242 29 C 7.718845 7.966709 7.758281 7.896356 7.921180 30 C 6.409129 6.761242 6.653709 6.767175 6.689032 31 C 9.972691 10.184009 10.038518 10.283466 10.352368 32 H 5.621830 6.317655 7.038521 6.644197 5.774784 33 H 5.519268 6.145050 6.051935 4.955730 3.927629 34 H 1.082004 2.111288 3.399722 3.841136 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480372 4.375908 4.345900 3.672889 2.713327 37 H 5.576521 6.345855 7.138284 7.554670 7.138179 38 H 7.280750 7.886042 8.374970 8.740841 8.453115 39 H 9.261439 9.674638 9.915258 10.283373 10.167997 40 H 8.182105 8.328699 7.933812 7.997261 8.113901 41 H 5.817794 6.132908 5.871413 5.859816 5.799027 42 H 4.297551 5.239016 5.254829 4.244336 2.943744 43 H 4.685359 5.886940 6.292712 5.536931 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092558 4.721798 3.032785 2.509036 1.399992 27 C 7.276736 5.973668 4.413966 3.780142 2.421841 28 C 7.447448 6.309038 5.213375 4.271897 2.796291 29 C 6.484778 5.518030 4.950549 3.764155 2.421228 30 C 5.125499 4.133107 3.767877 2.484989 1.399533 31 C 8.825625 7.727407 6.625281 5.707724 4.232132 32 H 6.319310 7.334498 9.050989 9.470199 10.900897 33 H 5.016710 6.466783 8.799938 8.614393 9.790464 34 H 2.972929 3.099958 4.335930 4.720514 6.054443 35 H 4.843406 5.226935 6.636050 6.188723 6.854156 36 H 1.085254 2.125793 4.475723 3.903567 4.936985 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288746 4.841711 2.741833 2.737991 2.161346 39 H 8.219616 6.866910 5.077294 4.655015 3.405061 40 H 6.945141 6.153851 5.890038 4.632145 3.404443 41 H 4.471633 3.735344 4.030217 2.674308 2.145395 42 H 2.759440 4.155589 6.491568 6.216408 7.363198 43 H 3.069490 4.100681 6.082481 6.126077 7.404655 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926460 13.246267 13.629293 12.750295 11.375255 33 H 11.061245 12.185188 12.180823 11.044573 9.796895 34 H 7.024049 8.288378 8.698425 7.945639 6.617073 35 H 8.030916 8.852129 8.650895 7.577735 6.605788 36 H 6.242911 7.309299 7.307114 6.232002 4.945358 37 H 2.926795 4.257246 5.286559 5.303290 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608523 9.725836 9.766353 8.692734 7.427736 43 H 8.476760 9.696821 9.971506 9.082811 7.770721 31 32 33 34 35 31 C 0.000000 32 H 15.040196 0.000000 33 H 13.469691 4.162744 0.000000 34 H 10.088095 5.528112 6.065062 0.000000 35 H 9.758478 8.079800 7.050413 4.189703 0.000000 36 H 8.624424 6.893198 4.890306 3.982104 5.083990 37 H 6.627241 9.743409 9.777973 5.035228 7.434761 38 H 4.584662 11.783577 11.266674 6.958317 8.471225 39 H 2.673483 14.059870 13.158198 9.092147 9.804731 40 H 2.675253 13.221540 11.231829 8.530879 7.677544 41 H 4.599849 10.745067 8.923165 6.177863 5.855980 42 H 11.072837 5.192955 2.573867 4.775421 6.225496 43 H 11.332175 4.806724 3.537317 4.764082 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584364 2.284677 0.000000 39 H 8.301310 4.713449 2.456811 0.000000 40 H 6.560942 6.321005 4.954261 4.298536 0.000000 41 H 4.160473 4.771159 4.292826 4.954337 2.479760 42 H 2.499287 7.500285 8.826163 10.684047 8.967521 43 H 3.207748 6.965531 8.488003 10.552027 9.535251 41 42 43 41 H 0.000000 42 H 6.627413 0.000000 43 H 7.165604 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237871 0.0641714 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9873201560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9532366875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000080 0.000048 -0.000032 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3444. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2180 408. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001317 -0.000000198 0.000000134 2 9 -0.000000180 -0.000001837 0.000000046 3 9 -0.000001154 0.000000743 -0.000000186 4 8 0.000000979 0.000000408 0.000000280 5 1 0.000001138 0.000000413 0.000000063 6 7 -0.000000120 0.000001240 0.000000124 7 7 0.000000664 0.000000946 0.000000086 8 7 0.000000175 0.000001225 0.000000043 9 7 0.000000022 0.000000124 -0.000000111 10 7 -0.000000832 -0.000000798 -0.000000079 11 6 0.000000677 0.000000912 -0.000000115 12 6 -0.000000103 0.000001371 -0.000000185 13 6 0.000000255 0.000001319 -0.000000012 14 6 0.000000198 0.000000135 -0.000000007 15 6 -0.000000097 0.000000395 0.000000177 16 6 0.000000038 -0.000000851 0.000000085 17 6 -0.000000699 -0.000001276 -0.000000036 18 6 -0.000001079 -0.000000886 -0.000000134 19 6 -0.000001396 -0.000000771 -0.000000128 20 6 -0.000001195 0.000000288 -0.000000251 21 6 -0.000000031 0.000000511 -0.000000296 22 6 0.000000329 0.000000048 0.000000149 23 6 0.000001178 -0.000000573 0.000000214 24 6 0.000000426 -0.000000322 0.000000055 25 6 0.000000251 -0.000000431 -0.000000004 26 6 0.000000619 -0.000000638 0.000000230 27 6 0.000000389 -0.000000793 -0.000000015 28 6 -0.000000367 -0.000000515 0.000000132 29 6 -0.000000719 -0.000000437 -0.000000103 30 6 -0.000000431 -0.000000142 -0.000000015 31 6 -0.000000492 -0.000000767 -0.000000156 32 1 0.000000845 0.000000682 0.000000106 33 1 -0.000000703 0.000001617 -0.000000156 34 1 0.000000491 -0.000000854 0.000000132 35 1 -0.000001581 -0.000001509 -0.000000165 36 1 -0.000000415 0.000000746 -0.000000058 37 1 0.000001565 -0.000000690 0.000000194 38 1 0.000001173 -0.000000643 0.000000169 39 1 0.000000715 -0.000000860 0.000000083 40 1 -0.000001275 -0.000000310 -0.000000156 41 1 -0.000000798 -0.000000134 -0.000000073 42 1 -0.000000298 0.000001449 -0.000000091 43 1 0.000000523 0.000001664 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000687 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 0.000000087 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 3.37D-11 DEPred=-2.52D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.24764095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30622 0.69378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 -0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.177236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669510 5.269949 7.278472 2 9 0 -1.115091 8.032204 3.889925 3 9 0 3.891407 9.710682 3.949318 4 8 0 3.114478 5.648256 4.846612 5 1 0 3.310397 5.419888 3.916280 6 7 0 5.280796 7.424223 0.936329 7 7 0 4.419079 6.009484 2.463452 8 7 0 4.982858 7.078433 3.075663 9 7 0 2.048227 7.513500 8.466225 10 7 0 -0.476312 9.384188 15.405925 11 6 0 4.621302 6.267840 1.183440 12 6 0 5.485262 7.908081 2.148369 13 6 0 4.947650 7.189132 4.523480 14 6 0 3.542145 6.942833 5.040572 15 6 0 2.431909 8.038004 4.930405 16 6 0 1.069208 7.566265 4.581791 17 6 0 0.118708 8.445180 4.213952 18 6 0 0.358900 9.865681 4.401109 19 6 0 1.646220 10.254512 4.347251 20 6 0 2.669004 9.406425 4.438392 21 6 0 3.080863 7.565710 6.292462 22 6 0 2.302043 6.892522 7.351513 23 6 0 1.021336 5.485253 8.851872 24 6 0 1.322196 6.728958 9.333533 25 6 0 0.937308 7.281653 10.646637 26 6 0 0.399014 6.469715 11.652109 27 6 0 0.031750 7.005732 12.875795 28 6 0 0.204948 8.373560 13.114558 29 6 0 0.748794 9.193458 12.120343 30 6 0 1.110768 8.647284 10.898939 31 6 0 -0.171871 8.933093 14.382064 32 1 0 4.280420 5.596777 0.408755 33 1 0 5.976158 8.836694 2.397687 34 1 0 0.844805 6.509522 4.642374 35 1 0 -0.460549 10.489153 4.752833 36 1 0 3.714584 8.343879 6.705533 37 1 0 0.453259 4.697154 9.323764 38 1 0 0.273927 5.404854 11.488639 39 1 0 -0.383025 6.370444 13.650111 40 1 0 0.883671 10.252685 12.308060 41 1 0 1.533006 9.275203 10.123547 42 1 0 5.318202 8.173775 4.796109 43 1 0 5.597734 6.424161 4.956802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183271 0.000000 3 F 5.978311 5.280704 0.000000 4 O 2.853943 4.948505 4.232265 0.000000 5 H 3.744239 5.139049 4.330079 0.977780 0.000000 6 N 7.609538 7.071120 4.029442 4.810126 4.096333 7 N 5.593877 6.062446 4.023072 2.740789 1.920289 8 N 5.649114 6.225566 2.980482 2.944913 2.500907 9 N 2.566653 5.587321 5.350456 4.209231 5.165103 10 N 9.358793 11.612672 12.265293 11.762230 12.730545 11 C 6.845311 6.583634 4.476158 4.009143 3.147365 12 C 6.916478 6.827378 3.005522 4.243577 3.747887 13 C 4.692489 6.153778 2.793479 2.416451 2.485863 14 C 3.363555 4.919406 2.995632 1.377117 1.907118 15 C 3.709016 3.696463 2.427039 2.486729 2.941891 16 C 3.592426 2.338148 3.600466 2.816384 3.173763 17 C 4.677431 1.340821 3.988081 4.147009 4.407707 18 C 5.578321 2.407405 3.564652 5.057505 5.358308 19 C 5.782600 3.573883 2.344135 4.860323 5.131161 20 C 5.116198 4.063087 1.351309 3.806433 4.071421 21 C 2.869608 4.857554 3.278447 2.401717 3.209903 22 C 1.743036 4.995825 4.695002 2.912521 3.871208 23 C 1.715247 5.972620 7.080014 4.522159 5.440969 24 C 2.544132 6.105053 6.669430 4.951025 5.917198 25 C 3.990941 7.101325 7.712391 6.406898 7.375325 26 C 4.709808 8.061351 9.057244 7.373149 8.331946 27 C 6.084836 9.116728 10.094340 8.707108 9.671470 28 C 6.770321 9.324853 9.968927 9.178866 10.147724 29 C 6.299632 8.518354 8.769789 8.430426 9.386602 30 C 4.982606 7.379637 7.560423 7.045544 8.000748 31 C 8.201849 10.572901 11.223059 10.607313 11.575899 32 H 7.356404 6.867415 5.441611 4.588752 3.643483 33 H 7.422328 7.291076 2.741825 4.934834 4.592055 34 H 3.027489 2.593440 4.473202 2.436166 2.791712 35 H 6.177061 2.685076 4.493459 6.018629 6.373170 36 H 3.736259 5.599155 3.081581 3.328979 4.061161 37 H 2.447566 6.565735 8.114247 5.294485 6.158446 38 H 4.437495 8.159215 9.405726 7.228036 8.158493 39 H 6.783935 9.927668 11.114556 9.500299 10.454300 40 H 7.123339 8.932557 8.899934 9.047125 9.983331 41 H 4.914788 6.885891 6.623655 6.595592 7.520155 42 H 5.282735 6.498344 2.261611 3.352193 3.519840 43 H 4.706729 6.984701 3.837681 2.603984 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626937 6.153008 0.000000 10 N 15.695699 14.242931 13.680438 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823768 15.426483 12 C 1.320973 2.200158 1.341865 7.203070 14.611025 13 C 3.610250 2.432010 1.452469 4.904805 12.355778 14 C 4.483242 2.877795 2.440268 3.780549 11.381949 15 C 4.944242 3.761595 3.296693 3.595044 10.954747 16 C 5.571988 4.258235 4.221737 4.006257 11.084014 17 C 6.199381 5.243097 5.179156 4.761607 11.247046 18 C 6.495420 5.925354 5.559365 4.991167 11.046963 19 C 5.731935 5.409040 4.778867 4.963941 11.294108 20 C 4.797398 4.301437 3.553941 4.493548 11.409658 21 C 5.792054 4.344420 3.768663 2.407137 9.950656 22 C 7.092973 5.399513 5.050171 1.301007 8.877004 23 C 9.195566 7.254750 7.183068 2.305865 7.771760 24 C 9.309508 7.570095 7.258340 1.376535 6.867228 25 C 10.638435 8.983633 8.586467 2.458066 5.391641 26 C 11.814009 10.040127 9.743592 3.736207 4.832337 27 C 13.049080 11.342754 10.980043 4.875276 3.509521 28 C 13.227802 11.695889 11.193087 5.073892 2.595351 29 C 12.196369 10.810377 10.208176 4.226507 3.511739 30 C 10.869159 9.437179 8.868935 2.842954 4.834746 31 C 14.587531 13.102581 12.563665 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577840 16.182895 33 H 2.148062 3.228303 2.130206 7.348921 14.530946 34 H 5.852304 4.215824 4.461135 4.132558 11.218872 35 H 7.544703 7.008528 6.639020 5.379382 10.710255 36 H 6.048348 4.892951 4.047942 2.562481 9.713015 37 H 10.054406 8.032050 8.076294 3.348298 7.734667 38 H 11.853179 9.949969 9.785350 4.090173 5.634100 39 H 13.958137 12.179157 11.879095 5.838685 3.489159 40 H 12.516037 11.288055 10.588502 4.859940 3.492937 41 H 10.093415 8.813138 8.148616 2.473007 5.652677 42 H 3.932064 3.306640 2.066921 4.959683 12.149473 43 H 4.155091 2.788903 2.084425 5.108983 12.443471 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615556 1.517726 0.000000 15 C 4.686861 4.132743 2.686098 1.563381 0.000000 16 C 5.084493 5.053703 3.897171 2.591248 1.483585 17 C 5.847920 5.775380 4.999215 3.828873 2.455606 18 C 6.439404 5.931831 5.313710 4.368638 2.813880 19 C 5.895284 5.007901 4.508554 3.878459 2.422867 20 C 4.925129 3.926901 3.180544 2.682216 1.473386 21 C 5.491769 4.803318 2.599231 1.472408 1.580950 22 C 6.619238 6.183604 3.883940 2.623134 2.681559 23 C 8.507470 8.410332 6.087210 4.796356 4.887142 24 C 8.804586 8.387373 6.040884 4.837709 4.725738 25 C 10.205475 9.659030 7.320140 6.190956 5.956610 26 C 11.289884 10.874736 8.486754 7.335907 7.195380 27 C 12.582513 12.067837 9.693342 8.585893 8.363945 28 C 12.895341 12.180135 9.884469 8.852859 8.488363 29 C 11.965426 11.114252 8.908426 7.936705 7.474166 30 C 10.600779 9.810968 7.582503 6.567892 6.143292 31 C 14.292717 13.517288 11.244669 10.247854 9.844527 32 H 1.080122 3.133693 4.462258 4.879615 5.460943 33 H 3.147863 1.079564 2.879459 4.061523 4.428800 34 H 5.126847 5.450676 4.160449 2.760790 2.222188 35 H 7.509011 6.985545 6.339665 5.355440 3.795520 36 H 5.968718 4.908459 2.759575 2.182834 2.211310 37 H 9.279251 9.333670 7.032228 5.738469 5.863270 38 H 11.217912 10.984753 8.575592 7.390819 7.389236 39 H 13.433976 13.003507 10.601026 9.479386 9.313318 40 H 12.393791 11.396979 9.300590 8.416590 7.856949 41 H 9.925085 9.005155 6.882749 5.942493 5.413632 42 H 4.143626 2.666276 1.086811 2.174709 2.892604 43 H 3.900784 3.178359 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371654 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723982 4.034373 3.615482 2.644890 22 C 3.105668 4.125772 4.617398 4.556169 3.865314 23 C 4.750421 5.575501 6.279830 6.589987 6.129373 24 C 4.831577 5.532080 5.924169 6.115351 5.739785 25 C 6.072953 6.588121 6.783685 7.001622 6.786438 26 C 7.186166 7.701118 8.006947 8.321127 8.112634 27 C 8.377412 8.781065 8.950231 9.268071 9.160142 28 C 8.614336 8.901312 8.841624 9.081900 9.078229 29 C 7.718821 7.966678 7.758252 7.896339 7.921171 30 C 6.409110 6.761219 6.653690 6.767163 6.689026 31 C 9.972655 10.183958 10.038471 10.283436 10.352354 32 H 5.621832 6.317656 7.038519 6.644190 5.774777 33 H 5.519281 6.145066 6.051950 4.955742 3.927638 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375907 4.345902 3.672893 2.713332 37 H 5.576514 6.345849 7.138285 7.554672 7.138181 38 H 7.280709 7.885984 8.374920 8.740812 8.453104 39 H 9.261394 9.674573 9.915199 10.283337 10.167981 40 H 8.182085 8.328675 7.933791 7.997247 8.113893 41 H 5.817786 6.132902 5.871413 5.859817 5.799026 42 H 4.297552 5.239018 5.254831 4.244337 2.943746 43 H 4.685359 5.886941 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319307 7.334495 9.050983 9.470194 10.900891 33 H 5.016713 6.466786 8.799939 8.614399 9.790472 34 H 2.972924 3.099946 4.335916 4.720490 6.054413 35 H 4.843406 5.226931 6.636047 6.188704 6.854122 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288755 4.841717 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471626 3.735339 4.030221 2.674308 2.145395 42 H 2.759439 4.155589 6.491566 6.216412 7.363206 43 H 3.069488 4.100681 6.082478 6.126083 7.404666 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926455 13.246261 13.629286 12.750286 11.375247 33 H 11.061259 12.185203 12.180833 11.044576 9.796897 34 H 7.024008 8.288335 8.698388 7.945612 6.617051 35 H 8.030862 8.852067 8.650842 7.577701 6.605766 36 H 6.242924 7.309311 7.307121 6.232003 4.945357 37 H 2.926791 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608540 9.725854 9.766365 8.692736 7.427735 43 H 8.476785 9.696847 9.971523 9.082816 7.770722 31 32 33 34 35 31 C 0.000000 32 H 15.040188 0.000000 33 H 13.469701 4.162744 0.000000 34 H 10.088056 5.528117 6.065075 0.000000 35 H 9.758419 8.079798 7.050428 4.189703 0.000000 36 H 8.624432 6.893196 4.890309 3.982100 5.083991 37 H 6.627244 9.743401 9.777973 5.035216 7.434763 38 H 4.584661 11.783576 11.266694 6.958271 8.471165 39 H 2.673483 14.059865 13.158216 9.092098 9.804659 40 H 2.675253 13.221530 11.231828 8.530857 7.677520 41 H 4.599849 10.745058 8.923161 6.177853 5.855980 42 H 11.072850 5.192955 2.573868 4.775422 6.225497 43 H 11.332195 4.806726 3.537314 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584382 2.284663 0.000000 39 H 8.301326 4.713444 2.456809 0.000000 40 H 6.560939 6.321013 4.954261 4.298536 0.000000 41 H 4.160464 4.771167 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826189 10.684070 8.967517 43 H 3.207746 6.965524 8.488039 10.552061 9.535249 41 42 43 41 H 0.000000 42 H 6.627402 0.000000 43 H 7.165592 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237881 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9880801559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9539966774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000049 -0.000032 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001134 -0.000000265 0.000000155 2 9 -0.000000346 -0.000001947 -0.000000000 3 9 -0.000001098 0.000000692 -0.000000138 4 8 0.000000928 0.000000350 0.000000078 5 1 0.000001056 0.000000361 0.000000053 6 7 0.000000092 0.000001143 -0.000000059 7 7 0.000000759 0.000000861 0.000000130 8 7 0.000000152 0.000001181 -0.000000117 9 7 0.000000013 0.000000009 0.000000225 10 7 -0.000000730 -0.000000839 -0.000000139 11 6 0.000000464 0.000000962 0.000000025 12 6 -0.000000238 0.000001471 0.000000050 13 6 0.000000146 0.000001255 0.000000008 14 6 0.000000470 0.000000827 -0.000000032 15 6 -0.000000556 -0.000000229 -0.000000024 16 6 0.000000006 -0.000000703 -0.000000020 17 6 -0.000000338 -0.000001067 -0.000000044 18 6 -0.000001280 -0.000001304 -0.000000128 19 6 -0.000001478 -0.000000290 -0.000000182 20 6 -0.000000849 0.000000086 -0.000000101 21 6 0.000000015 0.000000435 0.000000042 22 6 0.000000406 0.000000015 -0.000000006 23 6 0.000001108 -0.000000332 0.000000209 24 6 0.000000512 -0.000000261 0.000000068 25 6 0.000000222 -0.000000392 0.000000040 26 6 0.000000783 -0.000000565 -0.000000057 27 6 0.000000440 -0.000000956 0.000000059 28 6 -0.000000240 -0.000000682 -0.000000195 29 6 -0.000000694 -0.000000246 -0.000000310 30 6 -0.000000550 -0.000000438 -0.000000161 31 6 -0.000000744 -0.000000515 0.000000464 32 1 0.000000940 0.000000660 0.000000084 33 1 -0.000000746 0.000001684 -0.000000169 34 1 0.000000516 -0.000000824 0.000000107 35 1 -0.000001501 -0.000001479 -0.000000151 36 1 -0.000000351 0.000000839 -0.000000057 37 1 0.000001523 -0.000000722 0.000000198 38 1 0.000001271 -0.000000686 0.000000205 39 1 0.000000796 -0.000000904 0.000000232 40 1 -0.000001354 -0.000000236 -0.000000131 41 1 -0.000000895 -0.000000095 -0.000000110 42 1 -0.000000364 0.000001505 -0.000000109 43 1 0.000000601 0.000001643 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000102 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 3.50D-11 DEPred=-4.18D-11 R=-8.38D-01 Trust test=-8.38D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.70927817D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31236 0.68764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.568034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669528 5.269935 7.278485 2 9 0 -1.115075 8.032216 3.889919 3 9 0 3.891435 9.710673 3.949348 4 8 0 3.114471 5.648249 4.846610 5 1 0 3.310374 5.419890 3.916273 6 7 0 5.280781 7.424240 0.936326 7 7 0 4.419038 6.009504 2.463436 8 7 0 4.982847 7.078431 3.075657 9 7 0 2.048233 7.513494 8.466229 10 7 0 -0.476342 9.384201 15.405911 11 6 0 4.621259 6.267871 1.183426 12 6 0 5.485267 7.908078 2.148371 13 6 0 4.947653 7.189113 4.523476 14 6 0 3.542149 6.942823 5.040575 15 6 0 2.431918 8.038001 4.930416 16 6 0 1.069216 7.566269 4.581799 17 6 0 0.118724 8.445188 4.213949 18 6 0 0.358923 9.865687 4.401101 19 6 0 1.646245 10.254514 4.347252 20 6 0 2.669023 9.406421 4.438405 21 6 0 3.080875 7.565697 6.292469 22 6 0 2.302054 6.892511 7.351521 23 6 0 1.021350 5.485243 8.851884 24 6 0 1.322204 6.728953 9.333539 25 6 0 0.937309 7.281651 10.646639 26 6 0 0.399048 6.469708 11.652124 27 6 0 0.031775 7.005729 12.875807 28 6 0 0.204933 8.373566 13.114552 29 6 0 0.748747 9.193468 12.120324 30 6 0 1.110729 8.647291 10.898923 31 6 0 -0.171895 8.933103 14.382054 32 1 0 4.280355 5.596827 0.408735 33 1 0 5.976186 8.836676 2.397697 34 1 0 0.844806 6.509528 4.642389 35 1 0 -0.460526 10.489165 4.752815 36 1 0 3.714601 8.343863 6.705540 37 1 0 0.453273 4.697146 9.323777 38 1 0 0.273995 5.404841 11.488668 39 1 0 -0.382974 6.370438 13.650134 40 1 0 0.883592 10.252702 12.308027 41 1 0 1.532943 9.275213 10.123521 42 1 0 5.318218 8.173749 4.796113 43 1 0 5.597732 6.424130 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978309 5.280709 0.000000 4 O 2.853945 4.948497 4.232261 0.000000 5 H 3.744241 5.139022 4.330074 0.977780 0.000000 6 N 7.609545 7.071091 4.029437 4.810132 4.096341 7 N 5.593878 6.062395 4.023053 2.740788 1.920290 8 N 5.649116 6.225543 2.980472 2.944914 2.500911 9 N 2.566653 5.587326 5.350440 4.209233 5.165102 10 N 9.358792 11.612663 12.265272 11.762233 12.730545 11 C 6.845315 6.583581 4.476142 4.009146 3.147370 12 C 6.916483 6.827365 3.005522 4.243582 3.747895 13 C 4.692486 6.153770 2.793472 2.416450 2.485865 14 C 3.363556 4.919403 2.995625 1.377117 1.907118 15 C 3.709024 3.696462 2.427038 2.486728 2.941883 16 C 3.592442 2.338147 3.600469 2.816380 3.173745 17 C 4.677457 1.340821 3.988084 4.147003 4.407683 18 C 5.578348 2.407404 3.564652 5.057500 5.358286 19 C 5.782621 3.573885 2.344135 4.860322 5.131146 20 C 5.116206 4.063087 1.351309 3.806430 4.071410 21 C 2.869609 4.857560 3.278436 2.401717 3.209902 22 C 1.743036 4.995837 4.694992 2.912522 3.871208 23 C 1.715247 5.972644 7.080007 4.522161 5.440970 24 C 2.544132 6.105066 6.669416 4.951027 5.917198 25 C 3.990940 7.101331 7.712374 6.406901 7.375325 26 C 4.709808 8.061379 9.057228 7.373150 8.331947 27 C 6.084835 9.116750 10.094323 8.707110 9.671471 28 C 6.770320 9.324849 9.968908 9.178869 10.147724 29 C 6.299631 8.518328 8.769768 8.430429 9.386601 30 C 4.982605 7.379612 7.560404 7.045546 8.000747 31 C 8.201848 10.572894 11.223040 10.607316 11.575899 32 H 7.356409 6.867345 5.441592 4.588754 3.643486 33 H 7.422334 7.291081 2.741838 4.934841 4.592064 34 H 3.027500 2.593439 4.473207 2.436163 2.791699 35 H 6.177095 2.685074 4.493458 6.018627 6.373150 36 H 3.736258 5.599162 3.081563 3.328980 4.061161 37 H 2.447567 6.565762 8.114241 5.294488 6.158449 38 H 4.437494 8.159265 9.405712 7.228035 8.158493 39 H 6.783935 9.927703 11.114540 9.500301 10.454302 40 H 7.123338 8.932512 8.899912 9.047129 9.983330 41 H 4.914787 6.885843 6.623633 6.595596 7.520153 42 H 5.282731 6.498344 2.261605 3.352193 3.519842 43 H 4.706724 6.984692 3.837674 2.603980 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626932 6.153008 0.000000 10 N 15.695694 14.242928 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426475 12 C 1.320973 2.200158 1.341864 7.203071 14.611026 13 C 3.610250 2.432011 1.452469 4.904811 12.355790 14 C 4.483243 2.877788 2.440267 3.780550 11.381950 15 C 4.944237 3.761574 3.296687 3.595038 10.954736 16 C 5.571977 4.258203 4.221725 4.006253 11.083999 17 C 6.199354 5.243049 5.179135 4.761612 11.247038 18 C 6.495384 5.925304 5.559341 4.991177 11.046961 19 C 5.731904 5.408998 4.778847 4.963947 11.294103 20 C 4.797383 4.301407 3.553928 4.493543 11.409646 21 C 5.792052 4.344412 3.768661 2.407137 9.950657 22 C 7.092974 5.399509 5.050171 1.301007 8.877005 23 C 9.195571 7.254750 7.183070 2.305866 7.771759 24 C 9.309508 7.570093 7.258342 1.376535 6.867228 25 C 10.638434 8.983630 8.586469 2.458066 5.391641 26 C 11.814008 10.040125 9.743590 3.736205 4.832338 27 C 13.049078 11.342751 10.980042 4.875274 3.509521 28 C 13.227798 11.695886 11.193089 5.073892 2.595351 29 C 12.196365 10.810372 10.208182 4.226510 3.511739 30 C 10.869155 9.437175 8.868941 2.842958 4.834747 31 C 14.587527 13.102578 12.563669 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182882 33 H 2.148062 3.228303 2.130207 7.348926 14.530951 34 H 5.852306 4.215803 4.461131 4.132546 11.218849 35 H 7.544664 7.008478 6.638997 5.379400 10.710260 36 H 6.048343 4.892945 4.047939 2.562484 9.713021 37 H 10.054413 8.032052 8.076297 3.348298 7.734664 38 H 11.853178 9.949966 9.785344 4.090168 5.634102 39 H 13.958136 12.179155 11.879093 5.838682 3.489160 40 H 12.516032 11.288050 10.588510 4.859944 3.492936 41 H 10.093411 8.813132 8.148624 2.473013 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149483 43 H 4.155089 2.788910 2.084426 5.108998 12.443498 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686844 4.132746 2.686100 1.563382 0.000000 16 C 5.084465 5.053702 3.897168 2.591247 1.483584 17 C 5.847871 5.775369 4.999209 3.828871 2.455605 18 C 6.439349 5.931814 5.313706 4.368637 2.813880 19 C 5.895237 5.007886 4.508551 3.878460 2.422869 20 C 4.925099 3.926896 3.180542 2.682215 1.473386 21 C 5.491762 4.803319 2.599233 1.472408 1.580951 22 C 6.619235 6.183606 3.883942 2.623135 2.681559 23 C 8.507472 8.410336 6.087211 4.796357 4.887145 24 C 8.804584 8.387375 6.040888 4.837709 4.725734 25 C 10.205471 9.659031 7.320147 6.190957 5.956604 26 C 11.289882 10.874735 8.486753 7.335905 7.195378 27 C 12.582510 12.067837 9.693344 8.585892 8.363941 28 C 12.895334 12.180136 9.884478 8.852860 8.488354 29 C 11.965416 11.114256 8.908443 7.936708 7.474151 30 C 10.600770 9.810972 7.582519 6.567896 6.143277 31 C 14.292710 13.517290 11.244680 10.247856 9.844516 32 H 1.080122 3.133693 4.462259 4.879611 5.460921 33 H 3.147863 1.079564 2.879458 4.061529 4.428812 34 H 5.126833 5.450683 4.160448 2.760789 2.222187 35 H 7.508954 6.985527 6.339664 5.355442 3.795521 36 H 5.968710 4.908457 2.759577 2.182833 2.211309 37 H 9.279256 9.333676 7.032229 5.738470 5.863273 38 H 11.217912 10.984749 8.575583 7.390814 7.389238 39 H 13.433975 13.003505 10.601024 9.479384 9.313317 40 H 12.393779 11.396985 9.300613 8.416595 7.856930 41 H 9.925074 9.005161 6.882773 5.942498 5.413611 42 H 4.143624 2.666275 1.086811 2.174709 2.892609 43 H 3.900788 3.178354 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723989 4.034384 3.615491 2.644890 22 C 3.105672 4.125784 4.617414 4.556181 3.865315 23 C 4.750430 5.575522 6.279854 6.590004 6.129377 24 C 4.831577 5.532091 5.924184 6.115362 5.739782 25 C 6.072948 6.588126 6.783695 7.001627 6.786432 26 C 7.186173 7.701140 8.006974 8.321143 8.112633 27 C 8.377414 8.781081 8.950253 9.268083 9.160139 28 C 8.614325 8.901309 8.841627 9.081900 9.078219 29 C 7.718797 7.966656 7.758237 7.896326 7.921154 30 C 6.409087 6.761198 6.653676 6.767152 6.689010 31 C 9.972642 10.183952 10.038471 10.283434 10.352343 32 H 5.621795 6.317594 7.038451 6.644133 5.774742 33 H 5.519292 6.145071 6.051953 4.955746 3.927648 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480372 4.375914 4.345913 3.672902 2.713331 37 H 5.576524 6.345872 7.138310 7.554690 7.138185 38 H 7.280728 7.886023 8.374961 8.740837 8.453107 39 H 9.261403 9.674600 9.915231 10.283356 10.167981 40 H 8.182052 8.328639 7.933760 7.997224 8.113871 41 H 5.817750 6.132862 5.871378 5.859791 5.799003 42 H 4.297555 5.239020 5.254835 4.244343 2.943750 43 H 4.685355 5.886936 6.292712 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092560 4.721799 3.032784 2.509036 1.399992 27 C 7.276737 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271897 2.796291 29 C 6.484778 5.518029 4.950550 3.764155 2.421228 30 C 5.125499 4.133107 3.767878 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319299 7.334490 9.050985 9.470190 10.900884 33 H 5.016718 6.466792 8.799944 8.614403 9.790476 34 H 2.972922 3.099942 4.335916 4.720481 6.054399 35 H 4.843421 5.226954 6.636080 6.188728 6.854141 36 H 1.085254 2.125795 4.475723 3.903572 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288749 4.841712 2.741831 2.737991 2.161346 39 H 8.219619 6.866911 5.077293 4.655015 3.405061 40 H 6.945141 6.153850 5.890039 4.632145 3.404443 41 H 4.471632 3.735343 4.030218 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216413 7.363210 43 H 3.069495 4.100687 6.082481 6.126095 7.404683 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926453 13.246257 13.629275 12.750271 11.375232 33 H 11.061258 12.185203 12.180838 11.044586 9.796906 34 H 7.024007 8.288329 8.698368 7.945581 6.617021 35 H 8.030901 8.852101 8.650853 7.577688 6.605755 36 H 6.242920 7.309310 7.307126 6.232015 4.945370 37 H 2.926793 4.257245 5.286559 5.303291 4.303136 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608535 9.725852 9.766373 8.692753 7.427752 43 H 8.476790 9.696858 9.971547 9.082851 7.770756 31 32 33 34 35 31 C 0.000000 32 H 15.040177 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088035 5.528097 6.065091 0.000000 35 H 9.758426 8.079725 7.050429 4.189701 0.000000 36 H 8.624438 6.893188 4.890310 3.982097 5.084008 37 H 6.627241 9.743406 9.777979 5.035218 7.434798 38 H 4.584662 11.783578 11.266687 6.958283 8.471222 39 H 2.673483 14.059864 13.158213 9.092099 9.804704 40 H 2.675253 13.221510 11.231842 8.530818 7.677487 41 H 4.599849 10.745039 8.923176 6.177811 5.855944 42 H 11.072860 5.192954 2.573867 4.775424 6.225504 43 H 11.332221 4.806731 3.537306 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584371 2.284672 0.000000 39 H 8.301320 4.713447 2.456811 0.000000 40 H 6.560956 6.321006 4.954261 4.298536 0.000000 41 H 4.160485 4.771161 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826173 10.684064 8.967542 43 H 3.207756 6.965526 8.488029 10.552064 9.535295 41 42 43 41 H 0.000000 42 H 6.627428 0.000000 43 H 7.165636 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886244634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545409599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000003 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2151 377. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001213 -0.000000232 0.000000130 2 9 -0.000000195 -0.000001822 0.000000052 3 9 -0.000001088 0.000000726 -0.000000217 4 8 0.000001053 0.000000380 0.000000190 5 1 0.000001074 0.000000450 0.000000171 6 7 -0.000000156 0.000001306 -0.000000069 7 7 0.000000727 0.000000907 -0.000000030 8 7 0.000000225 0.000001265 0.000000143 9 7 0.000000168 0.000000017 -0.000000088 10 7 -0.000000797 -0.000000831 -0.000000076 11 6 0.000000688 0.000000793 0.000000051 12 6 -0.000000232 0.000001307 -0.000000162 13 6 0.000000167 0.000001340 -0.000000089 14 6 0.000000143 0.000000261 -0.000000027 15 6 0.000000146 0.000000217 0.000000064 16 6 -0.000000135 -0.000000742 0.000000094 17 6 -0.000000624 -0.000001410 -0.000000031 18 6 -0.000001085 -0.000000752 -0.000000103 19 6 -0.000001509 -0.000000736 -0.000000120 20 6 -0.000001208 0.000000201 -0.000000149 21 6 -0.000000040 0.000000453 -0.000000204 22 6 0.000000256 0.000000230 0.000000122 23 6 0.000001118 -0.000000535 0.000000096 24 6 0.000000466 -0.000000287 0.000000084 25 6 0.000000213 -0.000000419 0.000000046 26 6 0.000000608 -0.000000608 0.000000189 27 6 0.000000422 -0.000000736 0.000000014 28 6 -0.000000304 -0.000000583 0.000000001 29 6 -0.000000734 -0.000000415 -0.000000075 30 6 -0.000000447 -0.000000185 0.000000031 31 6 -0.000000540 -0.000000713 -0.000000132 32 1 0.000000923 0.000000679 0.000000111 33 1 -0.000000693 0.000001696 -0.000000110 34 1 0.000000533 -0.000000831 0.000000064 35 1 -0.000001557 -0.000001549 -0.000000145 36 1 -0.000000411 0.000000772 -0.000000074 37 1 0.000001551 -0.000000727 0.000000220 38 1 0.000001170 -0.000000656 0.000000192 39 1 0.000000718 -0.000000878 0.000000094 40 1 -0.000001261 -0.000000332 -0.000000158 41 1 -0.000000807 -0.000000122 -0.000000089 42 1 -0.000000308 0.000001475 -0.000000059 43 1 0.000000550 0.000001627 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000058 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -2.27D-11 DEPred=-5.57D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.57750966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71766 0.28234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 -0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000011 0.000004 NO Predicted change in Energy=-8.499600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669515 5.269942 7.278478 2 9 0 -1.115082 8.032214 3.889922 3 9 0 3.891424 9.710676 3.949334 4 8 0 3.114473 5.648252 4.846610 5 1 0 3.310383 5.419889 3.916275 6 7 0 5.280788 7.424232 0.936327 7 7 0 4.419057 6.009494 2.463443 8 7 0 4.982853 7.078431 3.075660 9 7 0 2.048231 7.513496 8.466228 10 7 0 -0.476329 9.384195 15.405917 11 6 0 4.621278 6.267857 1.183432 12 6 0 5.485266 7.908079 2.148371 13 6 0 4.947652 7.189120 4.523478 14 6 0 3.542147 6.942827 5.040573 15 6 0 2.431915 8.038002 4.930411 16 6 0 1.069212 7.566269 4.581794 17 6 0 0.118717 8.445186 4.213951 18 6 0 0.358914 9.865686 4.401107 19 6 0 1.646235 10.254514 4.347254 20 6 0 2.669016 9.406423 4.438399 21 6 0 3.080870 7.565702 6.292466 22 6 0 2.302048 6.892515 7.351517 23 6 0 1.021341 5.485248 8.851878 24 6 0 1.322200 6.728955 9.333536 25 6 0 0.937309 7.281652 10.646638 26 6 0 0.399039 6.469710 11.652120 27 6 0 0.031770 7.005729 12.875804 28 6 0 0.204940 8.373563 13.114555 29 6 0 0.748762 9.193465 12.120330 30 6 0 1.110741 8.647289 10.898928 31 6 0 -0.171884 8.933099 14.382058 32 1 0 4.280384 5.596805 0.408744 33 1 0 5.976175 8.836683 2.397694 34 1 0 0.844805 6.509526 4.642380 35 1 0 -0.460534 10.489161 4.752826 36 1 0 3.714593 8.343869 6.705537 37 1 0 0.453262 4.697151 9.323770 38 1 0 0.273976 5.404845 11.488660 39 1 0 -0.382986 6.370439 13.650128 40 1 0 0.883617 10.252696 12.308038 41 1 0 1.532962 9.275210 10.123528 42 1 0 5.318211 8.173759 4.796112 43 1 0 5.597732 6.424142 4.956793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183285 0.000000 3 F 5.978310 5.280707 0.000000 4 O 2.853945 4.948501 4.232263 0.000000 5 H 3.744241 5.139035 4.330076 0.977780 0.000000 6 N 7.609542 7.071104 4.029438 4.810129 4.096337 7 N 5.593879 6.062419 4.023061 2.740788 1.920290 8 N 5.649116 6.225555 2.980476 2.944914 2.500909 9 N 2.566653 5.587325 5.350448 4.209233 5.165103 10 N 9.358792 11.612666 12.265282 11.762232 12.730545 11 C 6.845314 6.583606 4.476148 4.009145 3.147368 12 C 6.916481 6.827371 3.005521 4.243580 3.747891 13 C 4.692488 6.153774 2.793475 2.416450 2.485864 14 C 3.363556 4.919405 2.995628 1.377117 1.907118 15 C 3.709020 3.696463 2.427038 2.486728 2.941886 16 C 3.592434 2.338147 3.600468 2.816382 3.173753 17 C 4.677444 1.340821 3.988082 4.147006 4.407694 18 C 5.578333 2.407405 3.564652 5.057502 5.358297 19 C 5.782609 3.573883 2.344135 4.860322 5.131153 20 C 5.116202 4.063087 1.351309 3.806431 4.071415 21 C 2.869609 4.857557 3.278442 2.401717 3.209902 22 C 1.743036 4.995832 4.694997 2.912522 3.871208 23 C 1.715247 5.972633 7.080011 4.522161 5.440970 24 C 2.544132 6.105061 6.669423 4.951027 5.917199 25 C 3.990940 7.101329 7.712382 6.406900 7.375326 26 C 4.709808 8.061371 9.057236 7.373150 8.331947 27 C 6.084836 9.116744 10.094331 8.707109 9.671471 28 C 6.770320 9.324850 9.968917 9.178868 10.147725 29 C 6.299631 8.518336 8.769778 8.430428 9.386602 30 C 4.982605 7.379619 7.560413 7.045546 8.000748 31 C 8.201848 10.572897 11.223049 10.607315 11.575899 32 H 7.356407 6.867377 5.441600 4.588753 3.643485 33 H 7.422332 7.291079 2.741831 4.934838 4.592060 34 H 3.027495 2.593439 4.473204 2.436164 2.791704 35 H 6.177076 2.685075 4.493459 6.018627 6.373159 36 H 3.736259 5.599159 3.081572 3.328980 4.061161 37 H 2.447566 6.565748 8.114244 5.294488 6.158449 38 H 4.437495 8.159251 9.405719 7.228035 8.158493 39 H 6.783936 9.927694 11.114548 9.500300 10.454301 40 H 7.123338 8.932526 8.899922 9.047128 9.983331 41 H 4.914787 6.885857 6.623643 6.595595 7.520154 42 H 5.282734 6.498344 2.261608 3.352193 3.519841 43 H 4.706728 6.984696 3.837678 2.603982 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626935 6.153008 0.000000 10 N 15.695696 14.242930 13.680440 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426478 12 C 1.320973 2.200158 1.341865 7.203070 14.611025 13 C 3.610250 2.432010 1.452469 4.904808 12.355784 14 C 4.483242 2.877791 2.440267 3.780550 11.381950 15 C 4.944239 3.761583 3.296690 3.595041 10.954741 16 C 5.571981 4.258217 4.221730 4.006256 11.084006 17 C 6.199366 5.243071 5.179145 4.761611 11.247041 18 C 6.495401 5.925328 5.559353 4.991172 11.046960 19 C 5.731918 5.409018 4.778857 4.963943 11.294103 20 C 4.797389 4.301421 3.553934 4.493545 11.409651 21 C 5.792053 4.344416 3.768662 2.407137 9.950657 22 C 7.092974 5.399511 5.050171 1.301007 8.877005 23 C 9.195569 7.254751 7.183070 2.305866 7.771759 24 C 9.309508 7.570094 7.258341 1.376535 6.867228 25 C 10.638434 8.983632 8.586468 2.458066 5.391641 26 C 11.814008 10.040126 9.743590 3.736205 4.832338 27 C 13.049078 11.342752 10.980042 4.875274 3.509521 28 C 13.227800 11.695888 11.193088 5.073892 2.595351 29 C 12.196367 10.810375 10.208180 4.226509 3.511739 30 C 10.869157 9.437178 8.868939 2.842957 4.834747 31 C 14.587529 13.102580 12.563667 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182888 33 H 2.148062 3.228303 2.130206 7.348923 14.530948 34 H 5.852304 4.215812 4.461132 4.132554 11.218861 35 H 7.544683 7.008502 6.639008 5.379390 10.710254 36 H 6.048345 4.892948 4.047940 2.562482 9.713018 37 H 10.054411 8.032052 8.076296 3.348298 7.734665 38 H 11.853177 9.949967 9.785345 4.090169 5.634101 39 H 13.958136 12.179155 11.879093 5.838683 3.489160 40 H 12.516034 11.288053 10.588507 4.859943 3.492936 41 H 10.093413 8.813135 8.148622 2.473011 5.652677 42 H 3.932064 3.306639 2.066921 4.959685 12.149479 43 H 4.155090 2.788907 2.084426 5.108991 12.443486 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686851 4.132744 2.686099 1.563381 0.000000 16 C 5.084477 5.053702 3.897170 2.591247 1.483585 17 C 5.847893 5.775374 4.999212 3.828872 2.455606 18 C 6.439374 5.931823 5.313708 4.368638 2.813880 19 C 5.895259 5.007893 4.508552 3.878459 2.422868 20 C 4.925113 3.926898 3.180543 2.682215 1.473386 21 C 5.491765 4.803318 2.599232 1.472408 1.580950 22 C 6.619237 6.183605 3.883941 2.623135 2.681559 23 C 8.507472 8.410335 6.087211 4.796357 4.887144 24 C 8.804585 8.387374 6.040887 4.837709 4.725736 25 C 10.205473 9.659030 7.320144 6.190957 5.956607 26 C 11.289883 10.874734 8.486752 7.335906 7.195380 27 C 12.582511 12.067836 9.693342 8.585892 8.363943 28 C 12.895337 12.180135 9.884474 8.852860 8.488358 29 C 11.965420 11.114254 8.908436 7.936707 7.474158 30 C 10.600774 9.810970 7.582513 6.567895 6.143283 31 C 14.292713 13.517289 11.244675 10.247856 9.844521 32 H 1.080122 3.133693 4.462258 4.879612 5.460930 33 H 3.147863 1.079564 2.879459 4.061526 4.428806 34 H 5.126838 5.450679 4.160449 2.760790 2.222187 35 H 7.508981 6.985535 6.339664 5.355440 3.795521 36 H 5.968714 4.908457 2.759576 2.182833 2.211310 37 H 9.279255 9.333674 7.032230 5.738470 5.863272 38 H 11.217911 10.984749 8.575584 7.390815 7.389238 39 H 13.433975 13.003505 10.601023 9.479385 9.313319 40 H 12.393784 11.396983 9.300605 8.416594 7.856938 41 H 9.925079 9.005159 6.882765 5.942497 5.413619 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900787 3.178357 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640675 3.723985 4.034378 3.615486 2.644889 22 C 3.105671 4.125778 4.617406 4.556174 3.865314 23 C 4.750426 5.575512 6.279841 6.589994 6.129375 24 C 4.831578 5.532086 5.924176 6.115356 5.739783 25 C 6.072951 6.588124 6.783689 7.001624 6.786434 26 C 7.186173 7.701133 8.006963 8.321136 8.112635 27 C 8.377415 8.781076 8.950244 9.268078 9.160141 28 C 8.614331 8.901310 8.841624 9.081898 9.078223 29 C 7.718807 7.966663 7.758239 7.896328 7.921160 30 C 6.409096 6.761204 6.653677 6.767153 6.689016 31 C 9.972648 10.183954 10.038469 10.283433 10.352347 32 H 5.621812 6.317623 7.038483 6.644160 5.774758 33 H 5.519287 6.145069 6.051952 4.955744 3.927643 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375911 4.345907 3.672896 2.713331 37 H 5.576519 6.345860 7.138296 7.554679 7.138183 38 H 7.280724 7.886011 8.374947 8.740828 8.453107 39 H 9.261402 9.674592 9.915219 10.283349 10.167982 40 H 8.182064 8.328650 7.933766 7.997229 8.113879 41 H 5.817763 6.132873 5.871385 5.859797 5.799011 42 H 4.297554 5.239020 5.254833 4.244340 2.943749 43 H 4.685357 5.886938 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092561 4.721799 3.032784 2.509037 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213376 4.271898 2.796291 29 C 6.484777 5.518029 4.950550 3.764155 2.421228 30 C 5.125498 4.133106 3.767878 2.484989 1.399533 31 C 8.825626 7.727408 6.625282 5.707724 4.232133 32 H 6.319302 7.334493 9.050985 9.470192 10.900888 33 H 5.016716 6.466789 8.799942 8.614401 9.790474 34 H 2.972924 3.099945 4.335917 4.720487 6.054407 35 H 4.843412 5.226941 6.636062 6.188715 6.854130 36 H 1.085254 2.125794 4.475723 3.903571 4.936992 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288751 4.841713 2.741831 2.737992 2.161346 39 H 8.219619 6.866911 5.077293 4.655015 3.405061 40 H 6.945139 6.153849 5.890040 4.632145 3.404443 41 H 4.471630 3.735341 4.030219 2.674308 2.145395 42 H 2.759440 4.155589 6.491565 6.216412 7.363207 43 H 3.069492 4.100684 6.082480 6.126089 7.404675 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926454 13.246259 13.629280 12.750277 11.375239 33 H 11.061257 12.185201 12.180835 11.044582 9.796902 34 H 7.024012 8.288336 8.698379 7.945595 6.617034 35 H 8.030884 8.852086 8.650844 7.577687 6.605752 36 H 6.242920 7.309309 7.307124 6.232010 4.945365 37 H 2.926793 4.257245 5.286560 5.303292 4.303137 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608536 9.725851 9.766369 8.692746 7.427745 43 H 8.476785 9.696851 9.971536 9.082837 7.770743 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469703 4.162744 0.000000 34 H 10.088047 5.528105 6.065083 0.000000 35 H 9.758419 8.079760 7.050429 4.189702 0.000000 36 H 8.624435 6.893191 4.890310 3.982099 5.083999 37 H 6.627242 9.743405 9.777976 5.035218 7.434778 38 H 4.584662 11.783578 11.266688 6.958284 8.471200 39 H 2.673483 14.059865 13.158213 9.092103 9.804686 40 H 2.675253 13.221519 11.231837 8.530834 7.677491 41 H 4.599849 10.745047 8.923170 6.177827 5.855949 42 H 11.072855 5.192954 2.573867 4.775423 6.225501 43 H 11.332209 4.806729 3.537310 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584373 2.284671 0.000000 39 H 8.301321 4.713447 2.456810 0.000000 40 H 6.560950 6.321008 4.954261 4.298536 0.000000 41 H 4.160478 4.771162 4.292826 4.954337 2.479760 42 H 2.499287 7.500282 8.826177 10.684064 8.967533 43 H 3.207752 6.965527 8.488029 10.552059 9.535277 41 42 43 41 H 0.000000 42 H 6.627419 0.000000 43 H 7.165620 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237886 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883876907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9543041963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2605 590. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001264 -0.000000256 0.000000181 2 9 -0.000000325 -0.000001893 0.000000019 3 9 -0.000001254 0.000000702 -0.000000127 4 8 0.000000985 0.000000334 0.000000147 5 1 0.000001065 0.000000401 0.000000090 6 7 -0.000000031 0.000001299 0.000000047 7 7 0.000000635 0.000000934 0.000000085 8 7 0.000000268 0.000001266 -0.000000099 9 7 -0.000000029 0.000000059 0.000000029 10 7 -0.000000823 -0.000000768 -0.000000013 11 6 0.000000607 0.000000863 0.000000021 12 6 -0.000000192 0.000001314 -0.000000066 13 6 0.000000231 0.000001300 -0.000000044 14 6 0.000000249 0.000000484 0.000000039 15 6 -0.000000254 0.000000165 -0.000000087 16 6 -0.000000072 -0.000000706 0.000000056 17 6 -0.000000400 -0.000001321 0.000000042 18 6 -0.000001294 -0.000001139 -0.000000145 19 6 -0.000001241 -0.000000389 -0.000000169 20 6 -0.000000945 0.000000084 -0.000000175 21 6 0.000000011 0.000000451 -0.000000039 22 6 0.000000336 0.000000054 0.000000032 23 6 0.000001169 -0.000000375 0.000000164 24 6 0.000000458 -0.000000332 0.000000093 25 6 0.000000249 -0.000000370 0.000000001 26 6 0.000000690 -0.000000573 0.000000087 27 6 0.000000406 -0.000000613 0.000000118 28 6 -0.000000338 -0.000000595 0.000000071 29 6 -0.000000792 -0.000000432 -0.000000019 30 6 -0.000000490 -0.000000333 -0.000000050 31 6 -0.000000489 -0.000000834 -0.000000280 32 1 0.000000864 0.000000685 0.000000075 33 1 -0.000000718 0.000001603 -0.000000155 34 1 0.000000520 -0.000000815 0.000000105 35 1 -0.000001578 -0.000001463 -0.000000157 36 1 -0.000000376 0.000000794 -0.000000064 37 1 0.000001557 -0.000000722 0.000000208 38 1 0.000001222 -0.000000692 0.000000185 39 1 0.000000764 -0.000000872 0.000000104 40 1 -0.000001304 -0.000000314 -0.000000168 41 1 -0.000000827 -0.000000113 -0.000000096 42 1 -0.000000339 0.000001492 -0.000000080 43 1 0.000000566 0.000001637 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000683 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 0.000000063 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.27D-11 DEPred=-8.50D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.21302549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63132 0.36868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 -0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 -0.00000 0.00000 -0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 0.00000 2.04469 R28 2.74534 0.00000 -0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51671 -0.00000 0.00000 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0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 0.00000 0.00000 -0.00723 D96 3.13501 0.00000 -0.00000 0.00000 0.00000 3.13501 D97 -0.00476 0.00000 -0.00000 0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 -0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 -0.00000 -0.00000 0.00000 0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D109 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000029 0.000004 NO Predicted change in Energy=-2.122016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669569 5.269920 7.278499 2 9 0 -1.115077 8.032216 3.889964 3 9 0 3.891435 9.710668 3.949342 4 8 0 3.114479 5.648245 4.846609 5 1 0 3.310371 5.419891 3.916268 6 7 0 5.280762 7.424250 0.936313 7 7 0 4.419017 6.009514 2.463423 8 7 0 4.982841 7.078433 3.075645 9 7 0 2.048245 7.513490 8.466231 10 7 0 -0.476391 9.384219 15.405884 11 6 0 4.621230 6.267886 1.183413 12 6 0 5.485262 7.908080 2.148359 13 6 0 4.947658 7.189109 4.523464 14 6 0 3.542158 6.942818 5.040574 15 6 0 2.431927 8.037998 4.930426 16 6 0 1.069221 7.566268 4.581822 17 6 0 0.118725 8.445187 4.213981 18 6 0 0.358928 9.865686 4.401130 19 6 0 1.646249 10.254511 4.347268 20 6 0 2.669028 9.406418 4.438412 21 6 0 3.080894 7.565691 6.292473 22 6 0 2.302077 6.892503 7.351527 23 6 0 1.021385 5.485230 8.851894 24 6 0 1.322222 6.728946 9.333542 25 6 0 0.937314 7.281649 10.646637 26 6 0 0.399033 6.469713 11.652116 27 6 0 0.031746 7.005739 12.875792 28 6 0 0.204911 8.373574 13.114537 29 6 0 0.748746 9.193471 12.120315 30 6 0 1.110741 8.647288 10.898921 31 6 0 -0.171931 8.933117 14.382032 32 1 0 4.280313 5.596849 0.408721 33 1 0 5.976192 8.836672 2.397686 34 1 0 0.844811 6.509527 4.642417 35 1 0 -0.460517 10.489165 4.752851 36 1 0 3.714624 8.343854 6.705540 37 1 0 0.453316 4.697128 9.323790 38 1 0 0.273971 5.404847 11.488660 39 1 0 -0.383019 6.370452 13.650115 40 1 0 0.883596 10.252703 12.308018 41 1 0 1.532971 9.275206 10.123523 42 1 0 5.318226 8.173744 4.796102 43 1 0 5.597739 6.424124 4.956765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183310 0.000000 3 F 5.978312 5.280709 0.000000 4 O 2.853941 4.948497 4.232261 0.000000 5 H 3.744237 5.139020 4.330069 0.977780 0.000000 6 N 7.609545 7.071098 4.029427 4.810134 4.096343 7 N 5.593873 6.062386 4.023038 2.740787 1.920289 8 N 5.649112 6.225546 2.980466 2.944915 2.500913 9 N 2.566653 5.587298 5.350442 4.209234 5.165101 10 N 9.358792 11.612590 12.265269 11.762233 12.730543 11 C 6.845313 6.583577 4.476127 4.009147 3.147371 12 C 6.916482 6.827376 3.005520 4.243585 3.747898 13 C 4.692480 6.153772 2.793472 2.416450 2.485866 14 C 3.363552 4.919403 2.995626 1.377117 1.907117 15 C 3.709028 3.696463 2.427038 2.486729 2.941882 16 C 3.592449 2.338147 3.600469 2.816381 3.173744 17 C 4.677467 1.340821 3.988084 4.147003 4.407681 18 C 5.578360 2.407404 3.564653 5.057501 5.358284 19 C 5.782629 3.573884 2.344135 4.860321 5.131142 20 C 5.116212 4.063088 1.351309 3.806431 4.071407 21 C 2.869608 4.857558 3.278440 2.401717 3.209901 22 C 1.743036 4.995829 4.694995 2.912522 3.871207 23 C 1.715247 5.972634 7.080009 4.522159 5.440967 24 C 2.544132 6.105038 6.669418 4.951027 5.917197 25 C 3.990941 7.101288 7.712375 6.406900 7.375324 26 C 4.709808 8.061324 9.057229 7.373153 8.331948 27 C 6.084836 9.116686 10.094323 8.707112 9.671471 28 C 6.770320 9.324787 9.968906 9.178869 10.147723 29 C 6.299631 8.518276 8.769766 8.430428 9.386597 30 C 4.982606 7.379571 7.560402 7.045544 8.000744 31 C 8.201848 10.572826 11.223037 10.607316 11.575897 32 H 7.356406 6.867336 5.441575 4.588754 3.643486 33 H 7.422335 7.291100 2.741846 4.934844 4.592068 34 H 3.027504 2.593439 4.473207 2.436164 2.791699 35 H 6.177109 2.685074 4.493459 6.018628 6.373147 36 H 3.736255 5.599161 3.081570 3.328980 4.061160 37 H 2.447566 6.565755 8.114243 5.294484 6.158445 38 H 4.437495 8.159210 9.405715 7.228041 8.158497 39 H 6.783935 9.927634 11.114540 9.500304 10.454303 40 H 7.123338 8.932463 8.899908 9.047126 9.983325 41 H 4.914787 6.885815 6.623632 6.595592 7.520147 42 H 5.282725 6.498346 2.261609 3.352192 3.519843 43 H 4.706713 6.984692 3.837676 2.603978 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626930 6.153010 0.000000 10 N 15.695693 14.242926 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426469 12 C 1.320973 2.200158 1.341864 7.203075 14.611032 13 C 3.610250 2.432011 1.452469 4.904816 12.355803 14 C 4.483244 2.877785 2.440267 3.780551 11.381952 15 C 4.944238 3.761566 3.296686 3.595029 10.954718 16 C 5.571982 4.258195 4.221727 4.006233 11.083960 17 C 6.199358 5.243039 5.179136 4.761589 11.246983 18 C 6.495384 5.925292 5.559340 4.991159 11.046908 19 C 5.731900 5.408984 4.778843 4.963935 11.294069 20 C 4.797379 4.301395 3.553924 4.493537 11.409627 21 C 5.792052 4.344408 3.768660 2.407138 9.950658 22 C 7.092974 5.399506 5.050171 1.301007 8.877004 23 C 9.195570 7.254746 7.183069 2.305866 7.771759 24 C 9.309508 7.570090 7.258343 1.376535 6.867228 25 C 10.638433 8.983628 8.586472 2.458066 5.391641 26 C 11.814011 10.040126 9.743598 3.736207 4.832338 27 C 13.049080 11.342753 10.980050 4.875276 3.509521 28 C 13.227797 11.695884 11.193094 5.073892 2.595351 29 C 12.196361 10.810367 10.208183 4.226508 3.511739 30 C 10.869151 9.437169 8.868941 2.842955 4.834746 31 C 14.587526 13.102576 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577826 16.182871 33 H 2.148062 3.228302 2.130206 7.348932 14.530962 34 H 5.852315 4.215801 4.461135 4.132524 11.218808 35 H 7.544664 7.008466 6.638996 5.379379 10.710195 36 H 6.048343 4.892941 4.047938 2.562490 9.713030 37 H 10.054412 8.032047 8.076294 3.348298 7.734665 38 H 11.853184 9.949972 9.785355 4.090172 5.634101 39 H 13.958139 12.179158 11.879103 5.838684 3.489160 40 H 12.516026 11.288043 10.588509 4.859941 3.492936 41 H 10.093404 8.813123 8.148620 2.473008 5.652677 42 H 3.932063 3.306639 2.066921 4.959693 12.149498 43 H 4.155089 2.788914 2.084426 5.109009 12.443525 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061726 3.615562 1.517726 0.000000 15 C 4.686838 4.132751 2.686100 1.563382 0.000000 16 C 5.084462 5.053711 3.897169 2.591247 1.483585 17 C 5.847865 5.775378 4.999210 3.828871 2.455606 18 C 6.439339 5.931821 5.313706 4.368638 2.813881 19 C 5.895224 5.007890 4.508551 3.878460 2.422869 20 C 4.925088 3.926898 3.180542 2.682215 1.473386 21 C 5.491760 4.803321 2.599233 1.472408 1.580950 22 C 6.619233 6.183608 3.883943 2.623135 2.681557 23 C 8.507469 8.410337 6.087210 4.796355 4.887143 24 C 8.804580 8.387378 6.040893 4.837709 4.725727 25 C 10.205467 9.659035 7.320154 6.190958 5.956592 26 C 11.289882 10.874743 8.486766 7.335909 7.195366 27 C 12.582508 12.067844 9.693358 8.585895 8.363926 28 C 12.895330 12.180142 9.884490 8.852862 8.488338 29 C 11.965409 11.114258 8.908449 7.936707 7.474136 30 C 10.600763 9.810973 7.582523 6.567894 6.143264 31 C 14.292704 13.517296 11.244693 10.247858 9.844499 32 H 1.080122 3.133693 4.462259 4.879607 5.460912 33 H 3.147863 1.079564 2.879458 4.061534 4.428822 34 H 5.126835 5.450694 4.160449 2.760788 2.222187 35 H 7.508944 6.985533 6.339664 5.355443 3.795522 36 H 5.968708 4.908458 2.759577 2.182833 2.211309 37 H 9.279253 9.333676 7.032226 5.738468 5.863272 38 H 11.217915 10.984760 8.575599 7.390820 7.389228 39 H 13.433975 13.003515 10.601041 9.479389 9.313302 40 H 12.393769 11.396985 9.300618 8.416593 7.856915 41 H 9.925064 9.005159 6.882772 5.942494 5.413599 42 H 4.143624 2.666275 1.086811 2.174710 2.892610 43 H 3.900791 3.178352 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723987 4.034384 3.615492 2.644891 22 C 3.105665 4.125778 4.617412 4.556180 3.865315 23 C 4.750423 5.575515 6.279852 6.590004 6.129377 24 C 4.831558 5.532069 5.924168 6.115352 5.739777 25 C 6.072922 6.588092 6.783667 7.001610 6.786422 26 C 7.186142 7.701098 8.006937 8.321121 8.112623 27 C 8.377379 8.781033 8.950209 9.268056 9.160126 28 C 8.614290 8.901261 8.841583 9.081871 9.078204 29 C 7.718767 7.966616 7.758199 7.896301 7.921141 30 C 6.409061 6.761165 6.653646 6.767133 6.688999 31 C 9.972605 10.183899 10.038421 10.283401 10.352325 32 H 5.621788 6.317583 7.038435 6.644115 5.774727 33 H 5.519307 6.145088 6.051968 4.955759 3.927659 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375914 4.345915 3.672905 2.713335 37 H 5.576519 6.345868 7.138312 7.554692 7.138187 38 H 7.280699 7.885983 8.374927 8.740817 8.453099 39 H 9.261366 9.674548 9.915184 10.283326 10.167967 40 H 8.182023 8.328600 7.933722 7.997198 8.113857 41 H 5.817730 6.132838 5.871357 5.859777 5.798994 42 H 4.297556 5.239022 5.254837 4.244345 2.943752 43 H 4.685355 5.886936 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413965 3.780142 2.421841 28 C 7.447451 6.309039 5.213376 4.271898 2.796292 29 C 6.484777 5.518028 4.950551 3.764155 2.421228 30 C 5.125497 4.133105 3.767880 2.484989 1.399533 31 C 8.825627 7.727407 6.625282 5.707724 4.232133 32 H 6.319294 7.334486 9.050980 9.470184 10.900877 33 H 5.016722 6.466796 8.799947 8.614409 9.790484 34 H 2.972918 3.099931 4.335904 4.720458 6.054370 35 H 4.843421 5.226951 6.636080 6.188710 6.854108 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209836 2.943455 38 H 6.288754 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945138 6.153848 5.890041 4.632145 3.404443 41 H 4.471628 3.735339 4.030220 2.674308 2.145395 42 H 2.759439 4.155590 6.491563 6.216418 7.363218 43 H 3.069495 4.100689 6.082480 6.126103 7.404698 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926448 13.246251 13.629265 12.750259 11.375221 33 H 11.061269 12.185215 12.180847 11.044592 9.796911 34 H 7.023973 8.288291 8.698332 7.945549 6.616992 35 H 8.030858 8.852048 8.650799 7.577643 6.605720 36 H 6.242929 7.309319 7.307134 6.232020 4.945373 37 H 2.926791 4.257244 5.286561 5.303294 4.303139 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608549 9.725867 9.766385 8.692761 7.427756 43 H 8.476813 9.696883 9.971569 9.082867 7.770767 31 32 33 34 35 31 C 0.000000 32 H 15.040166 0.000000 33 H 13.469717 4.162744 0.000000 34 H 10.087996 5.528095 6.065105 0.000000 35 H 9.758365 8.079709 7.050444 4.189701 0.000000 36 H 8.624446 6.893184 4.890314 3.982094 5.084010 37 H 6.627243 9.743401 9.777980 5.035208 7.434801 38 H 4.584661 11.783578 11.266701 6.958249 8.471180 39 H 2.673483 14.059859 13.158228 9.092059 9.804647 40 H 2.675253 13.221496 11.231846 8.530787 7.677441 41 H 4.599849 10.745026 8.923177 6.177789 5.855921 42 H 11.072873 5.192954 2.573867 4.775425 6.225506 43 H 11.332246 4.806735 3.537301 4.764078 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284665 0.000000 39 H 8.301332 4.713444 2.456810 0.000000 40 H 6.560959 6.321011 4.954261 4.298536 0.000000 41 H 4.160485 4.771166 4.292826 4.954337 2.479760 42 H 2.499286 7.500277 8.826190 10.684081 8.967547 43 H 3.207757 6.965523 8.488055 10.552093 9.535307 41 42 43 41 H 0.000000 42 H 6.627427 0.000000 43 H 7.165640 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237903 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9895775867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9554940628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000047 -0.000026 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1769 1277. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001111 -0.000000167 0.000000112 2 9 -0.000000311 -0.000001905 -0.000000002 3 9 -0.000001026 0.000000752 -0.000000208 4 8 0.000001022 0.000000385 0.000000084 5 1 0.000001054 0.000000397 0.000000159 6 7 -0.000000042 0.000001206 -0.000000173 7 7 0.000000864 0.000000781 -0.000000062 8 7 0.000000125 0.000001190 0.000000091 9 7 0.000000256 -0.000000062 -0.000000034 10 7 -0.000000692 -0.000000885 -0.000000140 11 6 0.000000700 0.000000811 0.000000200 12 6 -0.000000390 0.000001481 -0.000000145 13 6 0.000000068 0.000001263 0.000000008 14 6 0.000000232 0.000000695 0.000000069 15 6 -0.000000187 -0.000000222 -0.000000062 16 6 -0.000000089 -0.000000652 0.000000007 17 6 -0.000000392 -0.000001220 -0.000000023 18 6 -0.000001244 -0.000001047 -0.000000072 19 6 -0.000001620 -0.000000341 -0.000000161 20 6 -0.000000985 -0.000000006 -0.000000045 21 6 0.000000001 0.000000367 0.000000038 22 6 0.000000331 0.000000203 0.000000028 23 6 0.000001044 -0.000000492 0.000000054 24 6 0.000000527 -0.000000209 0.000000114 25 6 0.000000186 -0.000000371 0.000000077 26 6 0.000000652 -0.000000615 0.000000051 27 6 0.000000418 -0.000000869 0.000000062 28 6 -0.000000203 -0.000000696 -0.000000213 29 6 -0.000000660 -0.000000286 -0.000000217 30 6 -0.000000504 -0.000000302 -0.000000061 31 6 -0.000000745 -0.000000498 0.000000375 32 1 0.000001002 0.000000657 0.000000107 33 1 -0.000000741 0.000001768 -0.000000114 34 1 0.000000546 -0.000000815 0.000000043 35 1 -0.000001477 -0.000001535 -0.000000143 36 1 -0.000000403 0.000000803 -0.000000091 37 1 0.000001492 -0.000000762 0.000000242 38 1 0.000001203 -0.000000688 0.000000186 39 1 0.000000751 -0.000000900 0.000000178 40 1 -0.000001280 -0.000000289 -0.000000129 41 1 -0.000000840 -0.000000106 -0.000000118 42 1 -0.000000334 0.000001531 -0.000000083 43 1 0.000000580 0.000001649 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000114 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 3.82D-11 DEPred=-2.12D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.75433868D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32393 0.67607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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=-5.119442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669509 5.269940 7.278481 2 9 0 -1.115070 8.032227 3.889899 3 9 0 3.891445 9.710670 3.949358 4 8 0 3.114465 5.648249 4.846609 5 1 0 3.310366 5.419891 3.916272 6 7 0 5.280786 7.424239 0.936331 7 7 0 4.419035 6.009503 2.463437 8 7 0 4.982848 7.078427 3.075661 9 7 0 2.048229 7.513493 8.466230 10 7 0 -0.476331 9.384196 15.405919 11 6 0 4.621258 6.267873 1.183428 12 6 0 5.485272 7.908075 2.148378 13 6 0 4.947652 7.189107 4.523480 14 6 0 3.542146 6.942821 5.040576 15 6 0 2.431918 8.038001 4.930414 16 6 0 1.069217 7.566274 4.581790 17 6 0 0.118729 8.445195 4.213935 18 6 0 0.358932 9.865694 4.401089 19 6 0 1.646254 10.254518 4.347247 20 6 0 2.669030 9.406421 4.438406 21 6 0 3.080870 7.565696 6.292470 22 6 0 2.302046 6.892511 7.351520 23 6 0 1.021335 5.485248 8.851881 24 6 0 1.322198 6.728954 9.333538 25 6 0 0.937307 7.281652 10.646641 26 6 0 0.399077 6.469702 11.652137 27 6 0 0.031807 7.005722 12.875821 28 6 0 0.204937 8.373563 13.114556 29 6 0 0.748722 9.193472 12.120317 30 6 0 1.110701 8.647296 10.898915 31 6 0 -0.171887 8.933098 14.382060 32 1 0 4.280354 5.596831 0.408735 33 1 0 5.976194 8.836670 2.397706 34 1 0 0.844803 6.509533 4.642379 35 1 0 -0.460518 10.489174 4.752799 36 1 0 3.714596 8.343860 6.705541 37 1 0 0.453252 4.697154 9.323774 38 1 0 0.274047 5.404831 11.488688 39 1 0 -0.382918 6.370425 13.650157 40 1 0 0.883546 10.252709 12.308014 41 1 0 1.532893 9.275223 10.123505 42 1 0 5.318219 8.173741 4.796119 43 1 0 5.597728 6.424121 4.956788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183300 0.000000 3 F 5.978307 5.280710 0.000000 4 O 2.853948 4.948496 4.232260 0.000000 5 H 3.744243 5.139016 4.330074 0.977780 0.000000 6 N 7.609547 7.071081 4.029438 4.810132 4.096342 7 N 5.593881 6.062386 4.023052 2.740788 1.920291 8 N 5.649118 6.225537 2.980472 2.944915 2.500912 9 N 2.566653 5.587338 5.350436 4.209234 5.165102 10 N 9.358791 11.612688 12.265270 11.762233 12.730545 11 C 6.845317 6.583569 4.476142 4.009147 3.147371 12 C 6.916485 6.827358 3.005522 4.243582 3.747896 13 C 4.692489 6.153769 2.793469 2.416450 2.485866 14 C 3.363558 4.919403 2.995623 1.377117 1.907118 15 C 3.709023 3.696462 2.427038 2.486727 2.941880 16 C 3.592443 2.338147 3.600470 2.816379 3.173740 17 C 4.677458 1.340821 3.988084 4.147001 4.407678 18 C 5.578347 2.407404 3.564652 5.057499 5.358281 19 C 5.782620 3.573886 2.344135 4.860321 5.131144 20 C 5.116205 4.063087 1.351309 3.806429 4.071408 21 C 2.869609 4.857562 3.278433 2.401717 3.209901 22 C 1.743036 4.995843 4.694989 2.912523 3.871208 23 C 1.715247 5.972654 7.080004 4.522163 5.440972 24 C 2.544132 6.105080 6.669413 4.951028 5.917199 25 C 3.990940 7.101350 7.712371 6.406901 7.375326 26 C 4.709808 8.061418 9.057224 7.373149 8.331946 27 C 6.084835 9.116788 10.094320 8.707109 9.671470 28 C 6.770319 9.324872 9.968905 9.178869 10.147724 29 C 6.299629 8.518333 8.769765 8.430431 9.386602 30 C 4.982604 7.379612 7.560400 7.045549 8.000749 31 C 8.201847 10.572919 11.223037 10.607316 11.575899 32 H 7.356411 6.867332 5.441593 4.588755 3.643487 33 H 7.422336 7.291076 2.741838 4.934841 4.592065 34 H 3.027502 2.593439 4.473207 2.436162 2.791694 35 H 6.177094 2.685074 4.493458 6.018626 6.373145 36 H 3.736259 5.599163 3.081556 3.328980 4.061161 37 H 2.447567 6.565771 8.114238 5.294491 6.158452 38 H 4.437493 8.159317 9.405707 7.228031 8.158489 39 H 6.783935 9.927753 11.114537 9.500299 10.454300 40 H 7.123337 8.932506 8.899909 9.047133 9.983333 41 H 4.914785 6.885825 6.623630 6.595600 7.520156 42 H 5.282733 6.498343 2.261601 3.352192 3.519843 43 H 4.706729 6.984691 3.837672 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626932 6.153007 0.000000 10 N 15.695694 14.242928 13.680441 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426475 12 C 1.320973 2.200158 1.341864 7.203070 14.611024 13 C 3.610250 2.432011 1.452469 4.904810 12.355787 14 C 4.483243 2.877788 2.440267 3.780550 11.381950 15 C 4.944234 3.761570 3.296685 3.595041 10.954741 16 C 5.571971 4.258196 4.221721 4.006261 11.084013 17 C 6.199345 5.243041 5.179129 4.761623 11.247058 18 C 6.495375 5.925297 5.559336 4.991186 11.046980 19 C 5.731898 5.408993 4.778844 4.963952 11.294115 20 C 4.797379 4.301404 3.553926 4.493544 11.409651 21 C 5.792052 4.344411 3.768661 2.407137 9.950657 22 C 7.092974 5.399509 5.050171 1.301008 8.877005 23 C 9.195572 7.254752 7.183072 2.305866 7.771757 24 C 9.309508 7.570093 7.258341 1.376535 6.867228 25 C 10.638433 8.983630 8.586468 2.458066 5.391641 26 C 11.814005 10.040122 9.743584 3.736202 4.832338 27 C 13.049075 11.342749 10.980037 4.875273 3.509521 28 C 13.227798 11.695885 11.193088 5.073892 2.595351 29 C 12.196366 10.810374 10.208185 4.226512 3.511738 30 C 10.869157 9.437177 8.868944 2.842961 4.834746 31 C 14.587527 13.102578 12.563668 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182883 33 H 2.148062 3.228303 2.130207 7.348924 14.530948 34 H 5.852300 4.215797 4.461127 4.132555 11.218863 35 H 7.544655 7.008471 6.638992 5.379410 10.710285 36 H 6.048342 4.892944 4.047939 2.562482 9.713019 37 H 10.054416 8.032055 8.076299 3.348298 7.734661 38 H 11.853172 9.949960 9.785333 4.090163 5.634102 39 H 13.958132 12.179151 11.879085 5.838680 3.489160 40 H 12.516035 11.288054 10.588516 4.859948 3.492936 41 H 10.093414 8.813137 8.148632 2.473019 5.652677 42 H 3.932063 3.306639 2.066921 4.959685 12.149480 43 H 4.155089 2.788911 2.084426 5.108997 12.443495 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615559 1.517726 0.000000 15 C 4.686839 4.132744 2.686100 1.563381 0.000000 16 C 5.084457 5.053698 3.897167 2.591247 1.483584 17 C 5.847861 5.775362 4.999207 3.828871 2.455605 18 C 6.439339 5.931808 5.313704 4.368636 2.813880 19 C 5.895230 5.007882 4.508551 3.878460 2.422870 20 C 4.925095 3.926893 3.180541 2.682214 1.473386 21 C 5.491761 4.803318 2.599234 1.472408 1.580951 22 C 6.619235 6.183606 3.883943 2.623135 2.681561 23 C 8.507474 8.410337 6.087212 4.796358 4.887146 24 C 8.804584 8.387374 6.040888 4.837710 4.725737 25 C 10.205471 9.659030 7.320145 6.190957 5.956608 26 C 11.289881 10.874729 8.486744 7.335902 7.195385 27 C 12.582509 12.067831 9.693336 8.585889 8.363948 28 C 12.895334 12.180135 9.884476 8.852860 8.488359 29 C 11.965417 11.114258 8.908447 7.936711 7.474154 30 C 10.600771 9.810974 7.582525 6.567899 6.143278 31 C 14.292709 13.517289 11.244678 10.247856 9.844522 32 H 1.080122 3.133693 4.462259 4.879610 5.460916 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126826 5.450679 4.160447 2.760789 2.222187 35 H 7.508943 6.985520 6.339663 5.355441 3.795521 36 H 5.968709 4.908456 2.759579 2.182833 2.211309 37 H 9.279259 9.333678 7.032231 5.738472 5.863275 38 H 11.217908 10.984739 8.575567 7.390807 7.389246 39 H 13.433973 13.003497 10.601012 9.479380 9.313326 40 H 12.393781 11.396990 9.300623 8.416600 7.856931 41 H 9.925075 9.005167 6.882785 5.942504 5.413608 42 H 4.143624 2.666274 1.086811 2.174709 2.892610 43 H 3.900788 3.178354 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452769 0.000000 19 C 2.759464 2.371657 1.345840 0.000000 20 C 2.442561 2.734662 2.355605 1.331784 0.000000 21 C 2.640677 3.723991 4.034385 3.615492 2.644889 22 C 3.105677 4.125789 4.617418 4.556183 3.865314 23 C 4.750436 5.575529 6.279859 6.590007 6.129377 24 C 4.831586 5.532102 5.924194 6.115367 5.739783 25 C 6.072959 6.588141 6.783709 7.001635 6.786434 26 C 7.186193 7.701169 8.007001 8.321159 8.112640 27 C 8.377433 8.781110 8.950281 9.268100 9.160146 28 C 8.614337 8.901327 8.841644 9.081910 9.078223 29 C 7.718801 7.966661 7.758241 7.896328 7.921155 30 C 6.409088 6.761199 6.653675 6.767151 6.689009 31 C 9.972655 10.183971 10.038490 10.283445 10.352347 32 H 5.621787 6.317583 7.038440 6.644126 5.774737 33 H 5.519289 6.145066 6.051947 4.955742 3.927646 34 H 1.082004 2.111288 3.399721 3.841138 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480373 4.375915 4.345913 3.672901 2.713328 37 H 5.576529 6.345878 7.138314 7.554692 7.138185 38 H 7.280754 7.886062 8.374996 8.740858 8.453115 39 H 9.261428 9.674637 9.915266 10.283377 10.167990 40 H 8.182050 8.328635 7.933754 7.997220 8.113870 41 H 5.817741 6.132847 5.871361 5.859780 5.798997 42 H 4.297555 5.239019 5.254835 4.244343 2.943750 43 H 4.685355 5.886935 6.292711 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092557 4.721797 3.032785 2.509036 1.399992 27 C 7.276735 5.973668 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213374 4.271897 2.796291 29 C 6.484781 5.518031 4.950547 3.764154 2.421228 30 C 5.125502 4.133109 3.767875 2.484989 1.399533 31 C 8.825627 7.727408 6.625279 5.707723 4.232132 32 H 6.319298 7.334490 9.050987 9.470191 10.900885 33 H 5.016718 6.466791 8.799945 8.614402 9.790474 34 H 2.972924 3.099947 4.335924 4.720491 6.054411 35 H 4.843422 5.226958 6.636086 6.188740 6.854158 36 H 1.085254 2.125795 4.475723 3.903571 4.936992 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288742 4.841707 2.741835 2.737990 2.161345 39 H 8.219615 6.866909 5.077294 4.655014 3.405061 40 H 6.945145 6.153853 5.890036 4.632145 3.404443 41 H 4.471638 3.735346 4.030214 2.674308 2.145395 42 H 2.759441 4.155590 6.491565 6.216412 7.363207 43 H 3.069497 4.100689 6.082483 6.126094 7.404681 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926454 13.246258 13.629276 12.750271 11.375233 33 H 11.061250 12.185196 12.180835 11.044588 9.796909 34 H 7.024028 8.288349 8.698381 7.945585 6.617022 35 H 8.030935 8.852136 8.650874 7.577693 6.605755 36 H 6.242912 7.309303 7.307124 6.232018 4.945375 37 H 2.926796 4.257246 5.286556 5.303286 4.303131 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608524 9.725842 9.766370 8.692758 7.427758 43 H 8.476777 9.696845 9.971544 9.082858 7.770765 31 32 33 34 35 31 C 0.000000 32 H 15.040177 0.000000 33 H 13.469704 4.162744 0.000000 34 H 10.088048 5.528089 6.065088 0.000000 35 H 9.758450 8.079713 7.050424 4.189701 0.000000 36 H 8.624436 6.893186 4.890309 3.982098 5.084009 37 H 6.627238 9.743410 9.777980 5.035225 7.434802 38 H 4.584662 11.783578 11.266674 6.958310 8.471265 39 H 2.673483 14.059865 13.158203 9.092125 9.804749 40 H 2.675253 13.221510 11.231848 8.530817 7.677480 41 H 4.599850 10.745039 8.923184 6.177803 5.855924 42 H 11.072857 5.192954 2.573866 4.775424 6.225504 43 H 11.332218 4.806732 3.537306 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584358 2.284683 0.000000 39 H 8.301311 4.713450 2.456812 0.000000 40 H 6.560964 6.321000 4.954262 4.298536 0.000000 41 H 4.160498 4.771154 4.292826 4.954337 2.479760 42 H 2.499288 7.500281 8.826155 10.684049 8.967553 43 H 3.207760 6.965530 8.488006 10.552046 9.535309 41 42 43 41 H 0.000000 42 H 6.627443 0.000000 43 H 7.165656 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237889 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9884587116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9543752045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000067 0.000044 -0.000030 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001264 -0.000000240 0.000000097 2 9 -0.000000121 -0.000001769 0.000000050 3 9 -0.000001174 0.000000773 -0.000000209 4 8 0.000001060 0.000000392 0.000000337 5 1 0.000001150 0.000000469 0.000000149 6 7 -0.000000262 0.000001389 0.000000099 7 7 0.000000681 0.000000951 -0.000000024 8 7 0.000000238 0.000001350 0.000000203 9 7 0.000000139 0.000000060 -0.000000099 10 7 -0.000000826 -0.000000825 -0.000000063 11 6 0.000000859 0.000000733 -0.000000074 12 6 -0.000000190 0.000001244 -0.000000291 13 6 0.000000264 0.000001361 -0.000000106 14 6 -0.000000045 -0.000000129 -0.000000028 15 6 0.000000354 0.000000606 0.000000147 16 6 -0.000000099 -0.000000815 0.000000164 17 6 -0.000000786 -0.000001521 -0.000000004 18 6 -0.000001007 -0.000000553 -0.000000129 19 6 -0.000001379 -0.000001026 -0.000000068 20 6 -0.000001387 0.000000346 -0.000000270 21 6 -0.000000016 0.000000546 -0.000000430 22 6 0.000000197 0.000000194 0.000000207 23 6 0.000001168 -0.000000575 0.000000142 24 6 0.000000417 -0.000000330 0.000000057 25 6 0.000000236 -0.000000458 -0.000000019 26 6 0.000000599 -0.000000627 0.000000241 27 6 0.000000412 -0.000000858 -0.000000046 28 6 -0.000000355 -0.000000529 0.000000132 29 6 -0.000000690 -0.000000406 -0.000000142 30 6 -0.000000423 -0.000000121 0.000000034 31 6 -0.000000497 -0.000000720 -0.000000184 32 1 0.000000867 0.000000680 0.000000117 33 1 -0.000000695 0.000001624 -0.000000117 34 1 0.000000513 -0.000000871 0.000000086 35 1 -0.000001613 -0.000001547 -0.000000158 36 1 -0.000000438 0.000000719 -0.000000056 37 1 0.000001584 -0.000000676 0.000000183 38 1 0.000001144 -0.000000613 0.000000201 39 1 0.000000700 -0.000000864 0.000000071 40 1 -0.000001257 -0.000000319 -0.000000152 41 1 -0.000000805 -0.000000133 -0.000000057 42 1 -0.000000271 0.000001439 -0.000000051 43 1 0.000000491 0.000001650 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 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 0.000000406 RMS 0.000000111 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 4.55D-12 DEPred=-5.12D-11 R=-8.88D-02 Trust test=-8.88D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.58364567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35057 0.64943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56008 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54326 R30 2.05618 0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000062 0.000004 NO Predicted change in Energy=-4.923614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669482 5.269966 7.278455 2 9 0 -1.115103 8.032202 3.889921 3 9 0 3.891387 9.710690 3.949291 4 8 0 3.114478 5.648263 4.846613 5 1 0 3.310415 5.419886 3.916288 6 7 0 5.280813 7.424200 0.936334 7 7 0 4.419119 6.009461 2.463469 8 7 0 4.982869 7.078431 3.075671 9 7 0 2.048219 7.513507 8.466222 10 7 0 -0.476278 9.384169 15.405944 11 6 0 4.621345 6.267805 1.183456 12 6 0 5.485261 7.908079 2.148370 13 6 0 4.947646 7.189146 4.523486 14 6 0 3.542138 6.942843 5.040569 15 6 0 2.431900 8.038010 4.930393 16 6 0 1.069199 7.566267 4.581778 17 6 0 0.118694 8.445181 4.213947 18 6 0 0.358883 9.865682 4.401110 19 6 0 1.646201 10.254514 4.347247 20 6 0 2.668989 9.406432 4.438378 21 6 0 3.080848 7.565723 6.292455 22 6 0 2.302026 6.892534 7.351504 23 6 0 1.021315 5.485265 8.851859 24 6 0 1.322186 6.728965 9.333526 25 6 0 0.937307 7.281654 10.646636 26 6 0 0.399002 6.469716 11.652101 27 6 0 0.031747 7.005728 12.875792 28 6 0 0.204966 8.373552 13.114567 29 6 0 0.748822 9.193450 12.120358 30 6 0 1.110787 8.647281 10.898949 31 6 0 -0.171844 8.933080 14.382078 32 1 0 4.280484 5.596724 0.408777 33 1 0 5.976135 8.836705 2.397680 34 1 0 0.844801 6.509523 4.642354 35 1 0 -0.460566 10.489150 4.752842 36 1 0 3.714564 8.343895 6.705527 37 1 0 0.453235 4.697167 9.323748 38 1 0 0.273897 5.404858 11.488623 39 1 0 -0.383037 6.370440 13.650104 40 1 0 0.883715 10.252673 12.308084 41 1 0 1.533032 9.275200 10.123562 42 1 0 5.318189 8.173795 4.796108 43 1 0 5.597731 6.424185 4.956823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183245 0.000000 3 F 5.978313 5.280700 0.000000 4 O 2.853941 4.948513 4.232268 0.000000 5 H 3.744237 5.139077 4.330084 0.977780 0.000000 6 N 7.609530 7.071145 4.029448 4.810119 4.096324 7 N 5.593876 6.062497 4.023092 2.740790 1.920288 8 N 5.649112 6.225588 2.980493 2.944911 2.500902 9 N 2.566653 5.587323 5.350471 4.209229 5.165103 10 N 9.358793 11.612695 12.265317 11.762227 12.730545 11 C 6.845305 6.583684 4.476175 4.009140 3.147360 12 C 6.916472 6.827387 3.005521 4.243571 3.747878 13 C 4.692491 6.153785 2.793487 2.416452 2.485860 14 C 3.363554 4.919409 2.995637 1.377116 1.907119 15 C 3.709009 3.696464 2.427040 2.486729 2.941900 16 C 3.592410 2.338148 3.600463 2.816389 3.173781 17 C 4.677407 1.340821 3.988078 4.147015 4.407731 18 C 5.578296 2.407405 3.564652 5.057509 5.358330 19 C 5.782581 3.573880 2.344136 4.860325 5.131176 20 C 5.116190 4.063086 1.351309 3.806435 4.071432 21 C 2.869608 4.857549 3.278456 2.401716 3.209905 22 C 1.743036 4.995816 4.695011 2.912519 3.871209 23 C 1.715247 5.972604 7.080022 4.522156 5.440967 24 C 2.544132 6.105051 6.669443 4.951022 5.917197 25 C 3.990941 7.101331 7.712408 6.406895 7.375325 26 C 4.709808 8.061347 9.057260 7.373145 8.331944 27 C 6.084836 9.116732 10.094359 8.707104 9.671468 28 C 6.770321 9.324870 9.968948 9.178863 10.147724 29 C 6.299632 8.518381 8.769812 8.430424 9.386603 30 C 4.982607 7.379660 7.560445 7.045542 8.000750 31 C 8.201849 10.572922 11.223082 10.607310 11.575899 32 H 7.356397 6.867480 5.441631 4.588749 3.643478 33 H 7.422322 7.291068 2.741810 4.934827 4.592046 34 H 3.027479 2.593441 4.473197 2.436169 2.791726 35 H 6.177030 2.685077 4.493460 6.018630 6.373191 36 H 3.736261 5.599149 3.081596 3.328979 4.061161 37 H 2.447566 6.565716 8.114253 5.294482 6.158444 38 H 4.437495 8.159199 9.405741 7.228032 8.158488 39 H 6.783935 9.927666 11.114574 9.500294 10.454297 40 H 7.123339 8.932594 8.899959 9.047124 9.983334 41 H 4.914788 6.885923 6.623678 6.595592 7.520159 42 H 5.282739 6.498344 2.261617 3.352194 3.519837 43 H 4.706733 6.984708 3.837688 2.603987 2.706131 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626942 6.153007 0.000000 10 N 15.695705 14.242936 13.680436 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823773 15.426492 12 C 1.320972 2.200158 1.341865 7.203068 14.611025 13 C 3.610251 2.432009 1.452469 4.904798 12.355766 14 C 4.483240 2.877801 2.440269 3.780549 11.381948 15 C 4.944246 3.761617 3.296699 3.595052 10.954762 16 C 5.571996 4.258268 4.221748 4.006266 11.084035 17 C 6.199405 5.243144 5.179177 4.761609 11.247065 18 C 6.495452 5.925404 5.559389 4.991164 11.046977 19 C 5.731964 5.409082 4.778887 4.963939 11.294122 20 C 4.797413 4.301468 3.553955 4.493556 11.409676 21 C 5.792055 4.344428 3.768665 2.407137 9.950657 22 C 7.092972 5.399518 5.050171 1.301007 8.877004 23 C 9.195560 7.254749 7.183065 2.305866 7.771761 24 C 9.309507 7.570097 7.258339 1.376535 6.867229 25 C 10.638436 8.983636 8.586465 2.458066 5.391642 26 C 11.814008 10.040126 9.743589 3.736208 4.832337 27 C 13.049080 11.342754 10.980040 4.875276 3.509521 28 C 13.227806 11.695893 11.193084 5.073892 2.595351 29 C 12.196376 10.810383 10.208174 4.226506 3.511740 30 C 10.869165 9.437186 8.868934 2.842954 4.834747 31 C 14.587536 13.102585 12.563663 6.476205 1.159509 32 H 2.149103 2.100317 3.130675 8.577848 16.182908 33 H 2.148062 3.228303 2.130206 7.348917 14.530942 34 H 5.852300 4.215845 4.461138 4.132573 11.218900 35 H 7.544738 7.008578 6.639043 5.379371 10.710266 36 H 6.048352 4.892958 4.047944 2.562478 9.713010 37 H 10.054399 8.032047 8.076290 3.348298 7.734668 38 H 11.853175 9.949965 9.785347 4.090175 5.634099 39 H 13.958135 12.179154 11.879092 5.838685 3.489159 40 H 12.516047 11.288064 10.588500 4.859939 3.492938 41 H 10.093424 8.813147 8.148615 2.473005 5.652677 42 H 3.932066 3.306641 2.066921 4.959679 12.149463 43 H 4.155093 2.788896 2.084425 5.108966 12.443440 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539108 0.000000 14 C 4.061734 3.615552 1.517726 0.000000 15 C 4.686879 4.132740 2.686097 1.563380 0.000000 16 C 5.084520 5.053703 3.897175 2.591250 1.483587 17 C 5.847966 5.775389 4.999221 3.828876 2.455607 18 C 6.439457 5.931846 5.313715 4.368639 2.813881 19 C 5.895329 5.007913 4.508556 3.878458 2.422865 20 C 4.925159 3.926905 3.180546 2.682218 1.473386 21 C 5.491775 4.803316 2.599230 1.472408 1.580950 22 C 6.619241 6.183601 3.883937 2.623134 2.681560 23 C 8.507467 8.410327 6.087208 4.796354 4.887142 24 C 8.804588 8.387370 6.040879 4.837708 4.725743 25 C 10.205479 9.659027 7.320132 6.190955 5.956620 26 C 11.289884 10.874733 8.486748 7.335906 7.195387 27 C 12.582515 12.067835 9.693334 8.585891 8.363954 28 C 12.895348 12.180134 9.884458 8.852858 8.488377 29 C 11.965436 11.114251 8.908413 7.936704 7.474182 30 C 10.600789 9.810967 7.582491 6.567891 6.143307 31 C 14.292725 13.517288 11.244657 10.247853 9.844541 32 H 1.080121 3.133693 4.462258 4.879619 5.460966 33 H 3.147863 1.079564 2.879460 4.061517 4.428786 34 H 5.126859 5.450667 4.160451 2.760791 2.222189 35 H 7.509067 6.985560 6.339667 5.355438 3.795520 36 H 5.968725 4.908461 2.759573 2.182834 2.211311 37 H 9.279246 9.333664 7.032226 5.738467 5.863269 38 H 11.217908 10.984751 8.575590 7.390818 7.389239 39 H 13.433975 13.003504 10.601019 9.479385 9.313325 40 H 12.393805 11.396979 9.300575 8.416589 7.856968 41 H 9.925099 9.005154 6.882736 5.942492 5.413650 42 H 4.143627 2.666277 1.086811 2.174709 2.892599 43 H 3.900780 3.178364 1.093416 2.121670 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413400 1.452772 0.000000 19 C 2.759458 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640672 3.723976 4.034364 3.615473 2.644889 22 C 3.105667 4.125762 4.617385 4.556158 3.865314 23 C 4.750416 5.575486 6.279812 6.589973 6.129371 24 C 4.831583 5.532077 5.924160 6.115347 5.739790 25 C 6.072965 6.588126 6.783684 7.001623 6.786447 26 C 7.186172 7.701115 8.006939 8.321124 8.112641 27 C 8.377422 8.781068 8.950229 9.268072 9.160152 28 C 8.614354 8.901326 8.841633 9.081910 9.078244 29 C 7.718845 7.966700 7.758269 7.896354 7.921189 30 C 6.409132 6.761238 6.653704 6.767176 6.689042 31 C 9.972675 10.183975 10.038483 10.283448 10.352370 32 H 5.621867 6.317715 7.038585 6.644246 5.774813 33 H 5.519268 6.145057 6.051945 4.955736 3.927627 34 H 1.082004 2.111288 3.399724 3.841132 3.429482 35 H 3.303435 2.191748 1.088082 2.158247 3.326451 36 H 3.480370 4.375901 4.345891 3.672884 2.713333 37 H 5.576507 6.345832 7.138264 7.554657 7.138178 38 H 7.280708 7.885972 8.374904 8.740803 8.453107 39 H 9.261400 9.674572 9.915193 10.283335 10.167989 40 H 8.182114 8.328706 7.933817 7.997269 8.113914 41 H 5.817814 6.132930 5.871435 5.859836 5.799046 42 H 4.297551 5.239018 5.254828 4.244333 2.943743 43 H 4.685362 5.886946 6.292714 5.536930 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092564 4.721802 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319315 7.334499 9.050980 9.470198 10.900898 33 H 5.016708 6.466781 8.799933 8.614394 9.790467 34 H 2.972927 3.099951 4.335919 4.720503 6.054432 35 H 4.843392 5.226911 6.636021 6.188688 6.854114 36 H 1.085254 2.125793 4.475723 3.903569 4.936988 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288758 4.841718 2.741829 2.737994 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404444 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759438 4.155589 6.491566 6.216409 7.363200 43 H 3.069482 4.100673 6.082471 6.126068 7.404646 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926456 13.246265 13.629296 12.750302 11.375262 33 H 11.061255 12.185199 12.180828 11.044571 9.796891 34 H 7.024022 8.288353 8.698413 7.945642 6.617080 35 H 8.030846 8.852058 8.650846 7.577715 6.605775 36 H 6.242923 7.309309 7.307116 6.231995 4.945350 37 H 2.926790 4.257244 5.286564 5.303297 4.303142 38 H 1.084573 2.132055 3.385496 3.870151 3.400207 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404526 2.154580 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608538 9.725849 9.766356 8.692724 7.427724 43 H 8.476769 9.696827 9.971496 9.082785 7.770694 31 32 33 34 35 31 C 0.000000 32 H 15.040201 0.000000 33 H 13.469697 4.162744 0.000000 34 H 10.088083 5.528136 6.065058 0.000000 35 H 9.758427 8.079869 7.050424 4.189704 0.000000 36 H 8.624427 6.893205 4.890308 3.982103 5.083975 37 H 6.627246 9.743395 9.777966 5.035217 7.434735 38 H 4.584661 11.783571 11.266692 6.958277 8.471140 39 H 2.673483 14.059865 13.158213 9.092111 9.804645 40 H 2.675254 13.221551 11.231822 8.530891 7.677545 41 H 4.599849 10.745079 8.923155 6.177886 5.856000 42 H 11.072840 5.192956 2.573869 4.775420 6.225491 43 H 11.332166 4.806720 3.537324 4.764086 7.298528 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584385 2.284661 0.000000 39 H 8.301325 4.713443 2.456809 0.000000 40 H 6.560928 6.321015 4.954261 4.298536 0.000000 41 H 4.160453 4.771169 4.292827 4.954337 2.479759 42 H 2.499286 7.500283 8.826191 10.684068 8.967501 43 H 3.207737 6.965520 8.488029 10.552042 9.535214 41 42 43 41 H 0.000000 42 H 6.627387 0.000000 43 H 7.165560 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237869 0.0641715 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9872838182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9532003679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000002 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3201 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001231 -0.000000308 0.000000281 2 9 -0.000000415 -0.000002050 0.000000037 3 9 -0.000001313 0.000000583 -0.000000083 4 8 0.000000837 0.000000299 -0.000000149 5 1 0.000000983 0.000000300 0.000000039 6 7 0.000000278 0.000001002 -0.000000185 7 7 0.000000804 0.000001017 0.000000346 8 7 0.000000017 0.000000915 -0.000000433 9 7 -0.000000179 0.000000089 0.000000142 10 7 -0.000000774 -0.000000762 -0.000000114 11 6 0.000000230 0.000001151 0.000000041 12 6 -0.000000171 0.000001515 0.000000384 13 6 0.000000209 0.000001192 0.000000082 14 6 0.000000766 0.000001224 0.000000048 15 6 -0.000001035 -0.000000440 -0.000000119 16 6 0.000000157 -0.000000724 -0.000000161 17 6 -0.000000401 -0.000000704 -0.000000093 18 6 -0.000001428 -0.000001852 -0.000000145 19 6 -0.000001228 0.000000076 -0.000000245 20 6 -0.000000466 0.000000110 -0.000000149 21 6 0.000000088 0.000000392 0.000000440 22 6 0.000000525 -0.000000089 -0.000000083 23 6 0.000001141 -0.000000310 0.000000274 24 6 0.000000556 -0.000000248 -0.000000034 25 6 0.000000243 -0.000000306 0.000000120 26 6 0.000000715 -0.000000545 -0.000000043 27 6 0.000000357 -0.000000471 0.000000206 28 6 -0.000000278 -0.000000695 -0.000000155 29 6 -0.000000820 -0.000000428 0.000000082 30 6 -0.000000493 -0.000000509 -0.000000182 31 6 -0.000000605 -0.000000793 0.000000065 32 1 0.000000908 0.000000649 0.000000017 33 1 -0.000000758 0.000001710 -0.000000227 34 1 0.000000486 -0.000000910 0.000000171 35 1 -0.000001490 -0.000001393 -0.000000115 36 1 -0.000000311 0.000000853 -0.000000085 37 1 0.000001495 -0.000000769 0.000000220 38 1 0.000001267 -0.000000755 0.000000120 39 1 0.000000776 -0.000000864 0.000000166 40 1 -0.000001323 -0.000000286 -0.000000147 41 1 -0.000000802 -0.000000099 -0.000000148 42 1 -0.000000436 0.000001559 -0.000000158 43 1 0.000000659 0.000001673 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 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 0.000000358 RMS 0.000000116 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.23D-11 DEPred=-4.92D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.86847448D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56430 0.43570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56008 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-7.387141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669559 5.269926 7.278493 2 9 0 -1.115082 8.032214 3.889963 3 9 0 3.891427 9.710672 3.949332 4 8 0 3.114479 5.648248 4.846609 5 1 0 3.310377 5.419890 3.916270 6 7 0 5.280770 7.424242 0.936315 7 7 0 4.419032 6.009506 2.463429 8 7 0 4.982845 7.078433 3.075648 9 7 0 2.048242 7.513492 8.466229 10 7 0 -0.476376 9.384213 15.405892 11 6 0 4.621248 6.267873 1.183418 12 6 0 5.485262 7.908079 2.148360 13 6 0 4.947656 7.189115 4.523466 14 6 0 3.542155 6.942822 5.040573 15 6 0 2.431924 8.038000 4.930422 16 6 0 1.069218 7.566267 4.581818 17 6 0 0.118720 8.445186 4.213980 18 6 0 0.358921 9.865686 4.401131 19 6 0 1.646242 10.254512 4.347267 20 6 0 2.669022 9.406420 4.438407 21 6 0 3.080889 7.565695 6.292470 22 6 0 2.302071 6.892507 7.351523 23 6 0 1.021376 5.485234 8.851889 24 6 0 1.322217 6.728949 9.333539 25 6 0 0.937313 7.281650 10.646636 26 6 0 0.399026 6.469714 11.652113 27 6 0 0.031744 7.005738 12.875791 28 6 0 0.204918 8.373571 13.114541 29 6 0 0.748757 9.193468 12.120321 30 6 0 1.110749 8.647287 10.898925 31 6 0 -0.171920 8.933112 14.382038 32 1 0 4.280340 5.596829 0.408728 33 1 0 5.976184 8.836676 2.397684 34 1 0 0.844809 6.509526 4.642409 35 1 0 -0.460524 10.489162 4.752855 36 1 0 3.714617 8.343860 6.705538 37 1 0 0.453306 4.697133 9.323784 38 1 0 0.273958 5.404849 11.488653 39 1 0 -0.383025 6.370451 13.650111 40 1 0 0.883614 10.252699 12.308028 41 1 0 1.532981 9.275204 10.123529 42 1 0 5.318220 8.173752 4.796101 43 1 0 5.597739 6.424134 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183300 0.000000 3 F 5.978313 5.280708 0.000000 4 O 2.853941 4.948500 4.232262 0.000000 5 H 3.744238 5.139029 4.330071 0.977780 0.000000 6 N 7.609543 7.071110 4.029431 4.810132 4.096341 7 N 5.593874 6.062405 4.023046 2.740787 1.920289 8 N 5.649112 6.225554 2.980470 2.944915 2.500911 9 N 2.566653 5.587298 5.350447 4.209233 5.165102 10 N 9.358793 11.612600 12.265277 11.762233 12.730544 11 C 6.845312 6.583598 4.476134 4.009146 3.147370 12 C 6.916481 6.827381 3.005520 4.243583 3.747895 13 C 4.692481 6.153774 2.793474 2.416450 2.485865 14 C 3.363553 4.919404 2.995628 1.377117 1.907118 15 C 3.709026 3.696463 2.427039 2.486729 2.941884 16 C 3.592444 2.338148 3.600468 2.816382 3.173749 17 C 4.677458 1.340821 3.988083 4.147005 4.407689 18 C 5.578350 2.407404 3.564652 5.057503 5.358291 19 C 5.782622 3.573884 2.344135 4.860322 5.131147 20 C 5.116209 4.063088 1.351309 3.806431 4.071410 21 C 2.869608 4.857556 3.278443 2.401718 3.209902 22 C 1.743036 4.995825 4.694998 2.912522 3.871207 23 C 1.715247 5.972626 7.080012 4.522159 5.440967 24 C 2.544132 6.105035 6.669423 4.951026 5.917197 25 C 3.990941 7.101289 7.712380 6.406900 7.375324 26 C 4.709808 8.061321 9.057235 7.373152 8.331948 27 C 6.084836 9.116686 10.094329 8.707112 9.671471 28 C 6.770321 9.324793 9.968913 9.178868 10.147723 29 C 6.299631 8.518286 8.769774 8.430427 9.386598 30 C 4.982606 7.379579 7.560410 7.045544 8.000745 31 C 8.201849 10.572834 11.223045 10.607316 11.575898 32 H 7.356406 6.867362 5.441583 4.588754 3.643485 33 H 7.422333 7.291098 2.741841 4.934842 4.592065 34 H 3.027500 2.593439 4.473206 2.436165 2.791704 35 H 6.177097 2.685075 4.493459 6.018629 6.373154 36 H 3.736256 5.599159 3.081576 3.328980 4.061161 37 H 2.447566 6.565746 8.114245 5.294484 6.158445 38 H 4.437495 8.159202 9.405719 7.228040 8.158496 39 H 6.783935 9.927631 11.114546 9.500303 10.454303 40 H 7.123339 8.932478 8.899917 9.047126 9.983326 41 H 4.914788 6.885827 6.623639 6.595592 7.520149 42 H 5.282727 6.498346 2.261610 3.352193 3.519842 43 H 4.706716 6.984695 3.837678 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626932 6.153010 0.000000 10 N 15.695696 14.242928 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426474 12 C 1.320973 2.200158 1.341864 7.203074 14.611032 13 C 3.610250 2.432011 1.452469 4.904814 12.355799 14 C 4.483244 2.877787 2.440268 3.780551 11.381952 15 C 4.944241 3.761574 3.296688 3.595031 10.954723 16 C 5.571987 4.258207 4.221731 4.006236 11.083969 17 C 6.199369 5.243057 5.179143 4.761589 11.246991 18 C 6.495398 5.925311 5.559349 4.991156 11.046914 19 C 5.731913 5.409000 4.778851 4.963934 11.294074 20 C 4.797386 4.301406 3.553929 4.493539 11.409634 21 C 5.792054 4.344411 3.768661 2.407138 9.950658 22 C 7.092975 5.399508 5.050171 1.301007 8.877005 23 C 9.195569 7.254746 7.183068 2.305865 7.771760 24 C 9.309509 7.570091 7.258343 1.376535 6.867228 25 C 10.638435 8.983629 8.586471 2.458066 5.391642 26 C 11.814012 10.040127 9.743597 3.736207 4.832338 27 C 13.049081 11.342753 10.980049 4.875276 3.509521 28 C 13.227800 11.695886 11.193093 5.073892 2.595351 29 C 12.196364 10.810370 10.208182 4.226508 3.511739 30 C 10.869154 9.437172 8.868940 2.842955 4.834747 31 C 14.587528 13.102578 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182877 33 H 2.148062 3.228302 2.130206 7.348931 14.530960 34 H 5.852315 4.215808 4.461136 4.132529 11.218819 35 H 7.544679 7.008485 6.639004 5.379374 10.710199 36 H 6.048345 4.892944 4.047939 2.562488 9.713027 37 H 10.054411 8.032047 8.076294 3.348298 7.734666 38 H 11.853184 9.949971 9.785354 4.090172 5.634101 39 H 13.958140 12.179158 11.879102 5.838685 3.489160 40 H 12.516030 11.288046 10.588507 4.859941 3.492936 41 H 10.093408 8.813127 8.148619 2.473008 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149494 43 H 4.155089 2.788912 2.084426 5.109003 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615561 1.517726 0.000000 15 C 4.686846 4.132750 2.686099 1.563382 0.000000 16 C 5.084473 5.053712 3.897170 2.591247 1.483585 17 C 5.847884 5.775382 4.999212 3.828872 2.455606 18 C 6.439360 5.931827 5.313707 4.368638 2.813881 19 C 5.895243 5.007895 4.508552 3.878460 2.422868 20 C 4.925100 3.926901 3.180542 2.682216 1.473387 21 C 5.491763 4.803321 2.599232 1.472408 1.580950 22 C 6.619235 6.183608 3.883942 2.623134 2.681557 23 C 8.507469 8.410336 6.087210 4.796355 4.887142 24 C 8.804582 8.387377 6.040891 4.837709 4.725728 25 C 10.205470 9.659035 7.320152 6.190958 5.956595 26 C 11.289883 10.874742 8.486765 7.335909 7.195368 27 C 12.582510 12.067844 9.693356 8.585895 8.363929 28 C 12.895333 12.180141 9.884486 8.852861 8.488343 29 C 11.965414 11.114257 8.908444 7.936707 7.474142 30 C 10.600768 9.810973 7.582519 6.567894 6.143269 31 C 14.292708 13.517295 11.244688 10.247857 9.844505 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079564 2.879458 4.061532 4.428818 34 H 5.126841 5.450692 4.160450 2.760789 2.222188 35 H 7.508966 6.985539 6.339664 5.355442 3.795521 36 H 5.968711 4.908459 2.759576 2.182833 2.211310 37 H 9.279252 9.333674 7.032227 5.738468 5.863272 38 H 11.217915 10.984760 8.575599 7.390820 7.389229 39 H 13.433976 13.003514 10.601039 9.479388 9.313304 40 H 12.393775 11.396984 9.300611 8.416592 7.856922 41 H 9.925070 9.005158 6.882766 5.942494 5.413606 42 H 4.143625 2.666275 1.086811 2.174710 2.892607 43 H 3.900789 3.178353 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723985 4.034381 3.615489 2.644891 22 C 3.105664 4.125774 4.617406 4.556176 3.865315 23 C 4.750420 5.575509 6.279844 6.589998 6.129376 24 C 4.831560 5.532067 5.924163 6.115349 5.739779 25 C 6.072926 6.588093 6.783665 7.001609 6.786425 26 C 7.186144 7.701096 8.006933 8.321118 8.112624 27 C 8.377382 8.781033 8.950207 9.268055 9.160128 28 C 8.614297 8.901266 8.841585 9.081874 9.078209 29 C 7.718776 7.966624 7.758205 7.896306 7.921147 30 C 6.409069 6.761172 6.653650 6.767137 6.689005 31 C 9.972613 10.183906 10.038426 10.283405 10.352331 32 H 5.621803 6.317606 7.038461 6.644138 5.774741 33 H 5.519302 6.145086 6.051967 4.955757 3.927655 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375912 4.345911 3.672902 2.713335 37 H 5.576516 6.345861 7.138302 7.554686 7.138186 38 H 7.280697 7.885976 8.374918 8.740812 8.453099 39 H 9.261368 9.674546 9.915180 10.283324 10.167969 40 H 8.182034 8.328612 7.933732 7.997206 8.113864 41 H 5.817741 6.132848 5.871365 5.859784 5.799001 42 H 4.297555 5.239021 5.254835 4.244342 2.943750 43 H 4.685357 5.886938 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125497 4.133105 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319298 7.334489 9.050981 9.470187 10.900881 33 H 5.016721 6.466794 8.799946 8.614407 9.790482 34 H 2.972919 3.099933 4.335904 4.720463 6.054376 35 H 4.843416 5.226944 6.636068 6.188703 6.854103 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209836 2.943455 38 H 6.288755 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890042 4.632145 3.404443 41 H 4.471627 3.735339 4.030221 2.674308 2.145395 42 H 2.759439 4.155590 6.491564 6.216417 7.363216 43 H 3.069493 4.100687 6.082479 6.126099 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926450 13.246254 13.629271 12.750266 11.375228 33 H 11.061268 12.185213 12.180845 11.044590 9.796909 34 H 7.023977 8.288297 8.698341 7.945561 6.617003 35 H 8.030850 8.852043 8.650799 7.577647 6.605723 36 H 6.242929 7.309318 7.307132 6.232016 4.945370 37 H 2.926791 4.257244 5.286561 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725866 9.766382 8.692756 7.427752 43 H 8.476808 9.696876 9.971560 9.082855 7.770757 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.088006 5.528104 6.065099 0.000000 35 H 9.758368 8.079737 7.050443 4.189702 0.000000 36 H 8.624444 6.893188 4.890313 3.982095 5.084004 37 H 6.627243 9.743401 9.777979 5.035207 7.434789 38 H 4.584661 11.783577 11.266701 6.958250 8.471168 39 H 2.673483 14.059861 13.158227 9.092063 9.804640 40 H 2.675253 13.221505 11.231843 8.530800 7.677451 41 H 4.599849 10.745035 8.923174 6.177801 5.855928 42 H 11.072869 5.192954 2.573867 4.775424 6.225502 43 H 11.332235 4.806733 3.537304 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584384 2.284663 0.000000 39 H 8.301331 4.713444 2.456810 0.000000 40 H 6.560955 6.321012 4.954261 4.298536 0.000000 41 H 4.160480 4.771166 4.292826 4.954337 2.479760 42 H 2.499286 7.500279 8.826192 10.684081 8.967540 43 H 3.207753 6.965523 8.488054 10.552088 9.535294 41 42 43 41 H 0.000000 42 H 6.627421 0.000000 43 H 7.165628 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892319073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551483947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000058 -0.000025 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001151 -0.000000255 0.000000155 2 9 -0.000000333 -0.000001897 0.000000020 3 9 -0.000001080 0.000000685 -0.000000195 4 8 0.000000990 0.000000339 0.000000024 5 1 0.000001038 0.000000402 0.000000200 6 7 -0.000000023 0.000001224 -0.000000171 7 7 0.000000768 0.000000812 -0.000000001 8 7 0.000000235 0.000001223 0.000000076 9 7 0.000000115 0.000000012 0.000000040 10 7 -0.000000775 -0.000000823 -0.000000062 11 6 0.000000535 0.000000875 0.000000099 12 6 -0.000000279 0.000001410 -0.000000051 13 6 0.000000085 0.000001302 -0.000000008 14 6 0.000000288 0.000000797 -0.000000027 15 6 -0.000000238 -0.000000191 -0.000000082 16 6 -0.000000098 -0.000000641 0.000000007 17 6 -0.000000315 -0.000001311 -0.000000001 18 6 -0.000001162 -0.000000993 -0.000000093 19 6 -0.000001628 -0.000000436 -0.000000178 20 6 -0.000000967 0.000000022 -0.000000049 21 6 0.000000013 0.000000405 0.000000045 22 6 0.000000373 0.000000185 -0.000000019 23 6 0.000001088 -0.000000450 0.000000128 24 6 0.000000493 -0.000000259 0.000000121 25 6 0.000000201 -0.000000397 0.000000061 26 6 0.000000669 -0.000000606 0.000000063 27 6 0.000000396 -0.000000729 0.000000070 28 6 -0.000000273 -0.000000601 -0.000000066 29 6 -0.000000722 -0.000000360 -0.000000087 30 6 -0.000000488 -0.000000312 -0.000000042 31 6 -0.000000589 -0.000000689 -0.000000020 32 1 0.000000972 0.000000675 0.000000113 33 1 -0.000000723 0.000001724 -0.000000126 34 1 0.000000543 -0.000000768 0.000000047 35 1 -0.000001497 -0.000001528 -0.000000125 36 1 -0.000000397 0.000000792 -0.000000079 37 1 0.000001532 -0.000000739 0.000000233 38 1 0.000001190 -0.000000670 0.000000177 39 1 0.000000720 -0.000000886 0.000000129 40 1 -0.000001257 -0.000000328 -0.000000144 41 1 -0.000000797 -0.000000117 -0.000000095 42 1 -0.000000348 0.000001478 -0.000000091 43 1 0.000000594 0.000001623 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000682 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 0.000000047 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.59D-11 DEPred=-7.39D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.57641747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73061 0.26939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.041556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669532 5.269937 7.278481 2 9 0 -1.115088 8.032208 3.889950 3 9 0 3.891414 9.710677 3.949322 4 8 0 3.114480 5.648251 4.846609 5 1 0 3.310388 5.419889 3.916274 6 7 0 5.280784 7.424234 0.936321 7 7 0 4.419057 6.009496 2.463439 8 7 0 4.982852 7.078433 3.075655 9 7 0 2.048236 7.513494 8.466227 10 7 0 -0.476345 9.384204 15.405906 11 6 0 4.621276 6.267858 1.183428 12 6 0 5.485263 7.908081 2.148364 13 6 0 4.947654 7.189124 4.523472 14 6 0 3.542151 6.942826 5.040571 15 6 0 2.431917 8.038000 4.930413 16 6 0 1.069213 7.566265 4.581805 17 6 0 0.118713 8.445182 4.213971 18 6 0 0.358910 9.865682 4.401128 19 6 0 1.646229 10.254511 4.347265 20 6 0 2.669012 9.406422 4.438401 21 6 0 3.080877 7.565701 6.292466 22 6 0 2.302057 6.892513 7.351518 23 6 0 1.021354 5.485243 8.851879 24 6 0 1.322207 6.728953 9.333536 25 6 0 0.937311 7.281652 10.646636 26 6 0 0.399019 6.469715 11.652110 27 6 0 0.031746 7.005737 12.875792 28 6 0 0.204933 8.373567 13.114548 29 6 0 0.748777 9.193464 12.120330 30 6 0 1.110760 8.647285 10.898931 31 6 0 -0.171896 8.933105 14.382049 32 1 0 4.280383 5.596804 0.408740 33 1 0 5.976171 8.836687 2.397685 34 1 0 0.844808 6.509522 4.642390 35 1 0 -0.460537 10.489155 4.752857 36 1 0 3.714601 8.343868 6.705536 37 1 0 0.453279 4.697144 9.323773 38 1 0 0.273940 5.404852 11.488646 39 1 0 -0.383027 6.370450 13.650110 40 1 0 0.883645 10.252693 12.308042 41 1 0 1.532996 9.275203 10.123537 42 1 0 5.318211 8.173764 4.796104 43 1 0 5.597738 6.424148 4.956786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183280 0.000000 3 F 5.978313 5.280705 0.000000 4 O 2.853944 4.948504 4.232264 0.000000 5 H 3.744240 5.139041 4.330075 0.977780 0.000000 6 N 7.609542 7.071120 4.029435 4.810129 4.096337 7 N 5.593878 6.062430 4.023058 2.740788 1.920290 8 N 5.649115 6.225563 2.980476 2.944914 2.500909 9 N 2.566653 5.587306 5.350453 4.209233 5.165103 10 N 9.358793 11.612628 12.265285 11.762232 12.730545 11 C 6.845314 6.583621 4.476145 4.009145 3.147368 12 C 6.916481 6.827383 3.005520 4.243580 3.747891 13 C 4.692487 6.153777 2.793478 2.416451 2.485865 14 C 3.363555 4.919406 2.995631 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486729 2.941887 16 C 3.592432 2.338148 3.600466 2.816384 3.173756 17 C 4.677440 1.340821 3.988081 4.147008 4.407699 18 C 5.578330 2.407405 3.564652 5.057504 5.358301 19 C 5.782607 3.573883 2.344135 4.860322 5.131154 20 C 5.116203 4.063087 1.351309 3.806432 4.071416 21 C 2.869608 4.857554 3.278447 2.401717 3.209903 22 C 1.743036 4.995822 4.695001 2.912522 3.871209 23 C 1.715247 5.972617 7.080014 4.522161 5.440970 24 C 2.544132 6.105039 6.669427 4.951027 5.917199 25 C 3.990941 7.101301 7.712386 6.406900 7.375326 26 C 4.709809 8.061329 9.057240 7.373152 8.331949 27 C 6.084836 9.116700 10.094335 8.707112 9.671472 28 C 6.770321 9.324815 9.968920 9.178868 10.147725 29 C 6.299631 8.518314 8.769781 8.430427 9.386600 30 C 4.982606 7.379602 7.560416 7.045544 8.000747 31 C 8.201849 10.572859 11.223052 10.607316 11.575899 32 H 7.356407 6.867395 5.441596 4.588753 3.643485 33 H 7.422332 7.291090 2.741832 4.934838 4.592060 34 H 3.027494 2.593440 4.473203 2.436166 2.791707 35 H 6.177071 2.685076 4.493459 6.018628 6.373163 36 H 3.736258 5.599156 3.081581 3.328980 4.061161 37 H 2.447566 6.565733 8.114247 5.294486 6.158447 38 H 4.437495 8.159202 9.405724 7.228040 8.158497 39 H 6.783936 9.927642 11.114551 9.500303 10.454303 40 H 7.123338 8.932511 8.899924 9.047126 9.983329 41 H 4.914787 6.885854 6.623647 6.595592 7.520152 42 H 5.282733 6.498344 2.261611 3.352193 3.519842 43 H 4.706726 6.984699 3.837681 2.603983 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626935 6.153009 0.000000 10 N 15.695697 14.242930 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426478 12 C 1.320973 2.200158 1.341865 7.203072 14.611027 13 C 3.610250 2.432010 1.452469 4.904809 12.355788 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944242 3.761585 3.296690 3.595038 10.954734 16 C 5.571989 4.258223 4.221734 4.006246 11.083989 17 C 6.199379 5.243080 5.179152 4.761595 11.247011 18 C 6.495415 5.925336 5.559360 4.991156 11.046927 19 C 5.731928 5.409023 4.778861 4.963933 11.294082 20 C 4.797393 4.301423 3.553936 4.493543 11.409642 21 C 5.792054 4.344416 3.768662 2.407137 9.950657 22 C 7.092975 5.399511 5.050172 1.301007 8.877004 23 C 9.195569 7.254750 7.183070 2.305865 7.771760 24 C 9.309509 7.570094 7.258342 1.376535 6.867228 25 C 10.638435 8.983632 8.586469 2.458066 5.391642 26 C 11.814012 10.040129 9.743595 3.736207 4.832338 27 C 13.049081 11.342755 10.980047 4.875275 3.509521 28 C 13.227800 11.695888 11.193090 5.073892 2.595351 29 C 12.196365 10.810373 10.208178 4.226507 3.511739 30 C 10.869156 9.437176 8.868937 2.842954 4.834747 31 C 14.587529 13.102580 12.563669 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182887 33 H 2.148062 3.228302 2.130206 7.348926 14.530951 34 H 5.852309 4.215816 4.461135 4.132546 11.218847 35 H 7.544697 7.008510 6.639014 5.379369 10.710211 36 H 6.048347 4.892948 4.047940 2.562484 9.713020 37 H 10.054410 8.032051 8.076295 3.348298 7.734667 38 H 11.853183 9.949972 9.785354 4.090173 5.634101 39 H 13.958140 12.179159 11.879100 5.838685 3.489160 40 H 12.516032 11.288050 10.588503 4.859940 3.492937 41 H 10.093410 8.813131 8.148616 2.473007 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149483 43 H 4.155090 2.788908 2.084426 5.108993 12.443492 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615559 1.517726 0.000000 15 C 4.686854 4.132747 2.686098 1.563381 0.000000 16 C 5.084485 5.053709 3.897171 2.591248 1.483585 17 C 5.847906 5.775384 4.999214 3.828873 2.455606 18 C 6.439387 5.931833 5.313709 4.368638 2.813880 19 C 5.895267 5.007901 4.508553 3.878459 2.422867 20 C 4.925116 3.926902 3.180543 2.682216 1.473387 21 C 5.491766 4.803319 2.599232 1.472408 1.580950 22 C 6.619238 6.183606 3.883941 2.623135 2.681558 23 C 8.507472 8.410335 6.087211 4.796356 4.887141 24 C 8.804585 8.387376 6.040888 4.837710 4.725732 25 C 10.205473 9.659032 7.320146 6.190957 5.956602 26 C 11.289885 10.874739 8.486760 7.335909 7.195373 27 C 12.582513 12.067841 9.693349 8.585894 8.363936 28 C 12.895337 12.180137 9.884477 8.852860 8.488352 29 C 11.965419 11.114253 8.908434 7.936705 7.474153 30 C 10.600773 9.810969 7.582510 6.567893 6.143279 31 C 14.292713 13.517291 11.244678 10.247856 9.844514 32 H 1.080122 3.133693 4.462259 4.879613 5.460933 33 H 3.147863 1.079565 2.879458 4.061527 4.428809 34 H 5.126844 5.450683 4.160450 2.760790 2.222188 35 H 7.508994 6.985546 6.339664 5.355439 3.795520 36 H 5.968715 4.908459 2.759575 2.182834 2.211310 37 H 9.279254 9.333674 7.032229 5.738469 5.863270 38 H 11.217916 10.984758 8.575597 7.390821 7.389232 39 H 13.433978 13.003511 10.601033 9.479388 9.313310 40 H 12.393782 11.396979 9.300599 8.416590 7.856934 41 H 9.925076 9.005154 6.882756 5.942492 5.413618 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900787 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034374 3.615483 2.644890 22 C 3.105666 4.125770 4.617397 4.556169 3.865313 23 C 4.750419 5.575499 6.279830 6.589987 6.129373 24 C 4.831567 5.532069 5.924159 6.115345 5.739780 25 C 6.072938 6.588102 6.783666 7.001609 6.786429 26 C 7.186153 7.701101 8.006930 8.321116 8.112627 27 C 8.377395 8.781042 8.950209 9.268055 9.160133 28 C 8.614315 8.901283 8.841594 9.081879 9.078216 29 C 7.718797 7.966645 7.758219 7.896315 7.921155 30 C 6.409088 6.761190 6.653661 6.767143 6.689012 31 C 9.972632 10.183925 10.038437 10.283412 10.352339 32 H 5.621820 6.317637 7.038496 6.644168 5.774761 33 H 5.519292 6.145078 6.051962 4.955752 3.927647 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375908 4.345903 3.672895 2.713333 37 H 5.576512 6.345849 7.138285 7.554673 7.138181 38 H 7.280702 7.885975 8.374911 8.740805 8.453099 39 H 9.261379 9.674553 9.915179 10.283323 10.167973 40 H 8.182058 8.328637 7.933751 7.997218 8.113875 41 H 5.817762 6.132870 5.871380 5.859793 5.799010 42 H 4.297553 5.239019 5.254832 4.244338 2.943747 43 H 4.685358 5.886940 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032784 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950552 3.764155 2.421228 30 C 5.125495 4.133104 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319304 7.334494 9.050984 9.470192 10.900887 33 H 5.016717 6.466790 8.799943 8.614403 9.790476 34 H 2.972923 3.099941 4.335911 4.720478 6.054396 35 H 4.843407 5.226930 6.636047 6.188692 6.854100 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735338 4.030221 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216415 7.363210 43 H 3.069490 4.100685 6.082481 6.126092 7.404679 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926455 13.246259 13.629279 12.750276 11.375238 33 H 11.061263 12.185207 12.180837 11.044581 9.796901 34 H 7.023994 8.288318 8.698366 7.945588 6.617029 35 H 8.030842 8.852040 8.650805 7.577659 6.605731 36 H 6.242926 7.309314 7.307126 6.232008 4.945362 37 H 2.926791 4.257245 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608545 9.725860 9.766372 8.692744 7.427742 43 H 8.476798 9.696863 9.971542 9.082835 7.770739 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088033 5.528111 6.065086 0.000000 35 H 9.758378 8.079775 7.050439 4.189702 0.000000 36 H 8.624437 6.893193 4.890311 3.982098 5.083993 37 H 6.627244 9.743404 9.777977 5.035212 7.434764 38 H 4.584661 11.783579 11.266698 6.958262 8.471153 39 H 2.673483 14.059865 13.158221 9.092082 9.804634 40 H 2.675254 13.221517 11.231832 8.530830 7.677471 41 H 4.599849 10.745046 8.923165 6.177828 5.855942 42 H 11.072859 5.192954 2.573867 4.775422 6.225498 43 H 11.332216 4.806730 3.537308 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284664 0.000000 39 H 8.301328 4.713445 2.456810 0.000000 40 H 6.560945 6.321012 4.954261 4.298536 0.000000 41 H 4.160470 4.771167 4.292826 4.954337 2.479759 42 H 2.499285 7.500282 8.826191 10.684076 8.967526 43 H 3.207749 6.965527 8.488049 10.552076 9.535270 41 42 43 41 H 0.000000 42 H 6.627409 0.000000 43 H 7.165608 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887452145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546617149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2871 575. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001285 -0.000000239 0.000000215 2 9 -0.000000260 -0.000001889 0.000000052 3 9 -0.000001166 0.000000664 -0.000000152 4 8 0.000000931 0.000000320 0.000000042 5 1 0.000001043 0.000000405 0.000000149 6 7 0.000000054 0.000001238 -0.000000028 7 7 0.000000625 0.000000915 0.000000110 8 7 0.000000308 0.000001180 -0.000000097 9 7 -0.000000051 0.000000139 -0.000000085 10 7 -0.000000851 -0.000000760 -0.000000038 11 6 0.000000471 0.000000958 0.000000072 12 6 -0.000000195 0.000001372 -0.000000055 13 6 0.000000200 0.000001280 -0.000000041 14 6 0.000000344 0.000000646 0.000000093 15 6 -0.000000315 0.000000053 -0.000000133 16 6 -0.000000000 -0.000000735 0.000000025 17 6 -0.000000575 -0.000001219 -0.000000034 18 6 -0.000001205 -0.000001197 -0.000000134 19 6 -0.000001299 -0.000000324 -0.000000198 20 6 -0.000001006 0.000000068 -0.000000114 21 6 0.000000014 0.000000397 0.000000094 22 6 0.000000438 0.000000043 0.000000027 23 6 0.000001149 -0.000000494 0.000000159 24 6 0.000000491 -0.000000313 0.000000059 25 6 0.000000234 -0.000000377 0.000000045 26 6 0.000000670 -0.000000636 0.000000173 27 6 0.000000408 -0.000000510 0.000000149 28 6 -0.000000359 -0.000000588 0.000000081 29 6 -0.000000854 -0.000000466 0.000000061 30 6 -0.000000491 -0.000000235 -0.000000042 31 6 -0.000000433 -0.000000886 -0.000000345 32 1 0.000000852 0.000000695 0.000000076 33 1 -0.000000678 0.000001623 -0.000000155 34 1 0.000000505 -0.000000841 0.000000117 35 1 -0.000001564 -0.000001468 -0.000000159 36 1 -0.000000401 0.000000791 -0.000000083 37 1 0.000001552 -0.000000728 0.000000235 38 1 0.000001252 -0.000000703 0.000000163 39 1 0.000000773 -0.000000867 0.000000080 40 1 -0.000001311 -0.000000334 -0.000000188 41 1 -0.000000807 -0.000000117 -0.000000118 42 1 -0.000000339 0.000001490 -0.000000094 43 1 0.000000560 0.000001648 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000684 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 0.000000097 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= -2.68D-11 DEPred=-1.04D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.14728542D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30506 0.69494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 -0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 -0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 0.00000 2.04469 R28 2.74534 0.00000 -0.00000 0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 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0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 -0.00000 0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 -0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 -0.00000 -0.00000 0.00000 0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D109 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000018 0.000004 NO Predicted change in Energy=-3.173385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669564 5.269923 7.278494 2 9 0 -1.115084 8.032211 3.889974 3 9 0 3.891423 9.710672 3.949328 4 8 0 3.114483 5.648247 4.846608 5 1 0 3.310380 5.419890 3.916269 6 7 0 5.280767 7.424245 0.936312 7 7 0 4.419032 6.009508 2.463426 8 7 0 4.982845 7.078434 3.075646 9 7 0 2.048245 7.513490 8.466229 10 7 0 -0.476384 9.384218 15.405885 11 6 0 4.621246 6.267876 1.183416 12 6 0 5.485260 7.908082 2.148357 13 6 0 4.947657 7.189116 4.523464 14 6 0 3.542157 6.942821 5.040572 15 6 0 2.431925 8.037998 4.930423 16 6 0 1.069218 7.566265 4.581821 17 6 0 0.118719 8.445183 4.213989 18 6 0 0.358919 9.865683 4.401143 19 6 0 1.646239 10.254509 4.347275 20 6 0 2.669021 9.406419 4.438409 21 6 0 3.080892 7.565694 6.292470 22 6 0 2.302075 6.892505 7.351524 23 6 0 1.021380 5.485232 8.851889 24 6 0 1.322220 6.728947 9.333540 25 6 0 0.937314 7.281650 10.646635 26 6 0 0.399018 6.469716 11.652109 27 6 0 0.031734 7.005742 12.875786 28 6 0 0.204915 8.373574 13.114537 29 6 0 0.748764 9.193468 12.120320 30 6 0 1.110757 8.647285 10.898925 31 6 0 -0.171926 8.933116 14.382032 32 1 0 4.280339 5.596831 0.408726 33 1 0 5.976181 8.836680 2.397681 34 1 0 0.844811 6.509523 4.642410 35 1 0 -0.460525 10.489158 4.752872 36 1 0 3.714620 8.343858 6.705538 37 1 0 0.453311 4.697130 9.323785 38 1 0 0.273943 5.404852 11.488648 39 1 0 -0.383043 6.370458 13.650104 40 1 0 0.883627 10.252698 12.308028 41 1 0 1.532997 9.275201 10.123532 42 1 0 5.318220 8.173754 4.796099 43 1 0 5.597742 6.424136 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978314 5.280707 0.000000 4 O 2.853942 4.948502 4.232262 0.000000 5 H 3.744238 5.139031 4.330071 0.977780 0.000000 6 N 7.609544 7.071114 4.029428 4.810132 4.096341 7 N 5.593875 6.062409 4.023045 2.740787 1.920289 8 N 5.649113 6.225557 2.980469 2.944915 2.500911 9 N 2.566653 5.587292 5.350449 4.209234 5.165102 10 N 9.358793 11.612582 12.265276 11.762233 12.730544 11 C 6.845313 6.583603 4.476132 4.009146 3.147370 12 C 6.916482 6.827385 3.005519 4.243583 3.747895 13 C 4.692482 6.153775 2.793475 2.416450 2.485866 14 C 3.363553 4.919405 2.995629 1.377117 1.907117 15 C 3.709025 3.696463 2.427039 2.486729 2.941884 16 C 3.592442 2.338148 3.600467 2.816383 3.173750 17 C 4.677455 1.340821 3.988082 4.147006 4.407691 18 C 5.578346 2.407405 3.564652 5.057503 5.358293 19 C 5.782619 3.573883 2.344135 4.860322 5.131148 20 C 5.116209 4.063087 1.351309 3.806432 4.071411 21 C 2.869608 4.857555 3.278445 2.401718 3.209902 22 C 1.743036 4.995821 4.695000 2.912522 3.871208 23 C 1.715247 5.972619 7.080013 4.522159 5.440968 24 C 2.544133 6.105027 6.669424 4.951027 5.917198 25 C 3.990941 7.101277 7.712381 6.406901 7.375325 26 C 4.709809 8.061304 9.057235 7.373154 8.331949 27 C 6.084836 9.116668 10.094329 8.707113 9.671473 28 C 6.770321 9.324778 9.968913 9.178869 10.147724 29 C 6.299631 8.518277 8.769773 8.430427 9.386598 30 C 4.982606 7.379572 7.560409 7.045544 8.000744 31 C 8.201849 10.572817 11.223044 10.607316 11.575898 32 H 7.356407 6.867368 5.441581 4.588754 3.643486 33 H 7.422333 7.291101 2.741840 4.934842 4.592065 34 H 3.027500 2.593440 4.473204 2.436165 2.791703 35 H 6.177091 2.685075 4.493459 6.018629 6.373155 36 H 3.736256 5.599157 3.081579 3.328980 4.061161 37 H 2.447566 6.565739 8.114246 5.294485 6.158445 38 H 4.437496 8.159182 9.405721 7.228043 8.158499 39 H 6.783936 9.927610 11.114546 9.500306 10.454305 40 H 7.123339 8.932471 8.899915 9.047125 9.983325 41 H 4.914788 6.885826 6.623639 6.595590 7.520147 42 H 5.282727 6.498346 2.261612 3.352193 3.519843 43 H 4.706718 6.984697 3.837679 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626932 6.153010 0.000000 10 N 15.695695 14.242928 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203074 14.611031 13 C 3.610250 2.432011 1.452469 4.904814 12.355800 14 C 4.483244 2.877787 2.440267 3.780551 11.381952 15 C 4.944241 3.761574 3.296688 3.595030 10.954719 16 C 5.571988 4.258209 4.221731 4.006233 11.083961 17 C 6.199373 5.243060 5.179146 4.761583 11.246976 18 C 6.495403 5.925314 5.559351 4.991148 11.046895 19 C 5.731916 5.409002 4.778852 4.963928 11.294060 20 C 4.797386 4.301407 3.553930 4.493537 11.409628 21 C 5.792054 4.344411 3.768661 2.407138 9.950657 22 C 7.092975 5.399508 5.050171 1.301007 8.877004 23 C 9.195570 7.254747 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586472 2.458066 5.391642 26 C 11.814013 10.040129 9.743599 3.736208 4.832338 27 C 13.049081 11.342755 10.980051 4.875276 3.509521 28 C 13.227799 11.695886 11.193093 5.073892 2.595351 29 C 12.196362 10.810368 10.208180 4.226507 3.511739 30 C 10.869152 9.437171 8.868938 2.842954 4.834747 31 C 14.587527 13.102578 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182876 33 H 2.148062 3.228302 2.130206 7.348931 14.530959 34 H 5.852314 4.215808 4.461136 4.132529 11.218815 35 H 7.544684 7.008488 6.639006 5.379363 10.710174 36 H 6.048345 4.892944 4.047939 2.562489 9.713027 37 H 10.054411 8.032048 8.076294 3.348298 7.734667 38 H 11.853187 9.949975 9.785359 4.090174 5.634100 39 H 13.958141 12.179161 11.879106 5.838685 3.489160 40 H 12.516026 11.288044 10.588504 4.859940 3.492937 41 H 10.093405 8.813124 8.148615 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149495 43 H 4.155089 2.788912 2.084426 5.109004 12.443517 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615561 1.517726 0.000000 15 C 4.686846 4.132750 2.686099 1.563381 0.000000 16 C 5.084474 5.053713 3.897170 2.591247 1.483585 17 C 5.847888 5.775385 4.999213 3.828872 2.455606 18 C 6.439365 5.931831 5.313708 4.368638 2.813881 19 C 5.895246 5.007898 4.508552 3.878459 2.422867 20 C 4.925101 3.926901 3.180542 2.682216 1.473387 21 C 5.491763 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183608 3.883942 2.623135 2.681556 23 C 8.507470 8.410337 6.087211 4.796355 4.887141 24 C 8.804583 8.387378 6.040892 4.837710 4.725727 25 C 10.205470 9.659035 7.320153 6.190958 5.956593 26 C 11.289884 10.874744 8.486768 7.335910 7.195365 27 C 12.582511 12.067845 9.693359 8.585896 8.363926 28 C 12.895332 12.180141 9.884487 8.852862 8.488340 29 C 11.965412 11.114255 8.908443 7.936706 7.474140 30 C 10.600766 9.810970 7.582517 6.567893 6.143268 31 C 14.292707 13.517295 11.244689 10.247857 9.844501 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079565 2.879458 4.061532 4.428817 34 H 5.126841 5.450691 4.160450 2.760789 2.222188 35 H 7.508971 6.985543 6.339664 5.355441 3.795521 36 H 5.968711 4.908459 2.759576 2.182834 2.211310 37 H 9.279253 9.333675 7.032228 5.738468 5.863270 38 H 11.217918 10.984764 8.575605 7.390823 7.389226 39 H 13.433977 13.003517 10.601044 9.479391 9.313301 40 H 12.393773 11.396980 9.300608 8.416590 7.856919 41 H 9.925067 9.005154 6.882762 5.942491 5.413605 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900790 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371654 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723984 4.034378 3.615486 2.644891 22 C 3.105663 4.125770 4.617401 4.556172 3.865314 23 C 4.750417 5.575502 6.279837 6.589993 6.129375 24 C 4.831557 5.532059 5.924154 6.115342 5.739776 25 C 6.072921 6.588083 6.783653 7.001600 6.786422 26 C 7.186136 7.701082 8.006917 8.321107 8.112620 27 C 8.377375 8.781018 8.950189 9.268043 9.160123 28 C 8.614291 8.901253 8.841569 9.081862 9.078204 29 C 7.718772 7.966615 7.758193 7.896297 7.921142 30 C 6.409067 6.761166 6.653641 6.767129 6.689002 31 C 9.972606 10.183892 10.038408 10.283392 10.352325 32 H 5.621804 6.317611 7.038467 6.644141 5.774742 33 H 5.519303 6.145088 6.051970 4.955760 3.927656 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345908 3.672900 2.713335 37 H 5.576513 6.345854 7.138295 7.554680 7.138184 38 H 7.280689 7.885961 8.374901 8.740800 8.453095 39 H 9.261359 9.674529 9.915160 10.283310 10.167963 40 H 8.182031 8.328605 7.933722 7.997198 8.113860 41 H 5.817741 6.132847 5.871360 5.859779 5.798999 42 H 4.297555 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886939 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309038 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727407 6.625282 5.707724 4.232133 32 H 6.319298 7.334490 9.050982 9.470187 10.900881 33 H 5.016720 6.466794 8.799946 8.614408 9.790482 34 H 2.972919 3.099934 4.335904 4.720462 6.054375 35 H 4.843412 5.226936 6.636057 6.188690 6.854086 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741829 2.737993 2.161346 39 H 8.219624 6.866914 5.077292 4.655015 3.405061 40 H 6.945135 6.153846 5.890042 4.632145 3.404443 41 H 4.471624 3.735337 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216418 7.363217 43 H 3.069492 4.100687 6.082481 6.126101 7.404693 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246254 13.629270 12.750265 11.375227 33 H 11.061270 12.185215 12.180845 11.044587 9.796906 34 H 7.023973 8.288293 8.698338 7.945560 6.617004 35 H 8.030828 8.852018 8.650777 7.577630 6.605709 36 H 6.242931 7.309320 7.307132 6.232014 4.945368 37 H 2.926790 4.257244 5.286562 5.303296 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608552 9.725869 9.766382 8.692753 7.427749 43 H 8.476814 9.696882 9.971563 9.082854 7.770755 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.088003 5.528104 6.065099 0.000000 35 H 9.758344 8.079743 7.050447 4.189702 0.000000 36 H 8.624443 6.893188 4.890313 3.982095 5.083999 37 H 6.627244 9.743402 9.777979 5.035207 7.434778 38 H 4.584661 11.783579 11.266705 6.958244 8.471144 39 H 2.673483 14.059862 13.158229 9.092057 9.804612 40 H 2.675253 13.221502 11.231838 8.530801 7.677437 41 H 4.599849 10.745033 8.923169 6.177804 5.855921 42 H 11.072870 5.192954 2.573867 4.775424 6.225501 43 H 11.332238 4.806733 3.537304 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284661 0.000000 39 H 8.301334 4.713443 2.456809 0.000000 40 H 6.560951 6.321013 4.954261 4.298536 0.000000 41 H 4.160475 4.771168 4.292826 4.954337 2.479759 42 H 2.499285 7.500279 8.826198 10.684085 8.967536 43 H 3.207752 6.965525 8.488063 10.552096 9.535291 41 42 43 41 H 0.000000 42 H 6.627415 0.000000 43 H 7.165623 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894756887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553921699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000027 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2895 951. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001110 -0.000000202 0.000000145 2 9 -0.000000287 -0.000001908 -0.000000002 3 9 -0.000001182 0.000000682 -0.000000139 4 8 0.000000937 0.000000324 0.000000060 5 1 0.000001070 0.000000387 0.000000144 6 7 0.000000073 0.000001238 -0.000000022 7 7 0.000000839 0.000000773 0.000000081 8 7 0.000000197 0.000001269 -0.000000099 9 7 0.000000136 0.000000004 0.000000063 10 7 -0.000000717 -0.000000840 -0.000000069 11 6 0.000000647 0.000000848 0.000000128 12 6 -0.000000432 0.000001490 -0.000000101 13 6 0.000000137 0.000001254 -0.000000050 14 6 0.000000314 0.000000731 0.000000108 15 6 -0.000000313 -0.000000057 -0.000000147 16 6 -0.000000050 -0.000000668 -0.000000021 17 6 -0.000000500 -0.000001250 -0.000000011 18 6 -0.000001296 -0.000001178 -0.000000124 19 6 -0.000001303 -0.000000308 -0.000000167 20 6 -0.000000909 0.000000052 -0.000000101 21 6 0.000000018 0.000000398 0.000000138 22 6 0.000000407 0.000000095 0.000000002 23 6 0.000001075 -0.000000413 0.000000124 24 6 0.000000507 -0.000000287 0.000000068 25 6 0.000000199 -0.000000376 0.000000034 26 6 0.000000656 -0.000000602 0.000000042 27 6 0.000000397 -0.000000742 0.000000109 28 6 -0.000000259 -0.000000677 -0.000000070 29 6 -0.000000699 -0.000000345 -0.000000118 30 6 -0.000000498 -0.000000336 -0.000000096 31 6 -0.000000648 -0.000000643 0.000000093 32 1 0.000000958 0.000000640 0.000000081 33 1 -0.000000765 0.000001675 -0.000000152 34 1 0.000000524 -0.000000861 0.000000069 35 1 -0.000001547 -0.000001471 -0.000000126 36 1 -0.000000406 0.000000803 -0.000000090 37 1 0.000001525 -0.000000719 0.000000219 38 1 0.000001211 -0.000000685 0.000000169 39 1 0.000000759 -0.000000881 0.000000142 40 1 -0.000001272 -0.000000290 -0.000000134 41 1 -0.000000825 -0.000000111 -0.000000104 42 1 -0.000000344 0.000001525 -0.000000090 43 1 0.000000557 0.000001662 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000094 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.32D-11 DEPred=-3.17D-11 R=-4.16D-01 Trust test=-4.16D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.97851669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57125 0.42875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.378745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669505 5.269943 7.278478 2 9 0 -1.115075 8.032222 3.889904 3 9 0 3.891436 9.710672 3.949346 4 8 0 3.114467 5.648250 4.846610 5 1 0 3.310373 5.419890 3.916273 6 7 0 5.280792 7.424234 0.936331 7 7 0 4.419047 6.009498 2.463441 8 7 0 4.982851 7.078428 3.075662 9 7 0 2.048227 7.513495 8.466228 10 7 0 -0.476322 9.384192 15.405922 11 6 0 4.621272 6.267864 1.183432 12 6 0 5.485271 7.908076 2.148377 13 6 0 4.947651 7.189113 4.523480 14 6 0 3.542145 6.942824 5.040575 15 6 0 2.431916 8.038001 4.930410 16 6 0 1.069214 7.566271 4.581788 17 6 0 0.118723 8.445192 4.213939 18 6 0 0.358924 9.865691 4.401095 19 6 0 1.646246 10.254517 4.347249 20 6 0 2.669023 9.406422 4.438402 21 6 0 3.080867 7.565699 6.292468 22 6 0 2.302043 6.892514 7.351517 23 6 0 1.021331 5.485251 8.851878 24 6 0 1.322195 6.728956 9.333536 25 6 0 0.937306 7.281652 10.646640 26 6 0 0.399064 6.469705 11.652131 27 6 0 0.031796 7.005723 12.875816 28 6 0 0.204942 8.373562 13.114558 29 6 0 0.748738 9.193469 12.120323 30 6 0 1.110715 8.647294 10.898920 31 6 0 -0.171880 8.933096 14.382062 32 1 0 4.280374 5.596816 0.408740 33 1 0 5.976186 8.836676 2.397703 34 1 0 0.844803 6.509530 4.642374 35 1 0 -0.460525 10.489169 4.752810 36 1 0 3.714591 8.343865 6.705539 37 1 0 0.453249 4.697156 9.323770 38 1 0 0.274022 5.404836 11.488677 39 1 0 -0.382938 6.370428 13.650149 40 1 0 0.883573 10.252704 12.308024 41 1 0 1.532916 9.275219 10.123513 42 1 0 5.318214 8.173750 4.796117 43 1 0 5.597729 6.424131 4.956793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978308 5.280708 0.000000 4 O 2.853947 4.948499 4.232261 0.000000 5 H 3.744242 5.139024 4.330074 0.977780 0.000000 6 N 7.609546 7.071094 4.029438 4.810131 4.096340 7 N 5.593881 6.062402 4.023056 2.740788 1.920291 8 N 5.649118 6.225546 2.980473 2.944914 2.500911 9 N 2.566653 5.587334 5.350442 4.209233 5.165103 10 N 9.358791 11.612687 12.265277 11.762233 12.730546 11 C 6.845317 6.583588 4.476145 4.009146 3.147370 12 C 6.916484 6.827364 3.005521 4.243581 3.747894 13 C 4.692490 6.153771 2.793471 2.416450 2.485866 14 C 3.363558 4.919404 2.995625 1.377117 1.907119 15 C 3.709021 3.696462 2.427038 2.486727 2.941882 16 C 3.592438 2.338147 3.600468 2.816380 3.173745 17 C 4.677449 1.340821 3.988083 4.147004 4.407685 18 C 5.578338 2.407405 3.564652 5.057500 5.358288 19 C 5.782614 3.573885 2.344135 4.860322 5.131148 20 C 5.116203 4.063087 1.351309 3.806430 4.071411 21 C 2.869609 4.857560 3.278437 2.401717 3.209902 22 C 1.743036 4.995838 4.694992 2.912523 3.871208 23 C 1.715247 5.972644 7.080007 4.522163 5.440972 24 C 2.544132 6.105073 6.669418 4.951028 5.917199 25 C 3.990940 7.101345 7.712377 6.406901 7.375326 26 C 4.709808 8.061404 9.057230 7.373149 8.331946 27 C 6.084835 9.116777 10.094326 8.707109 9.671470 28 C 6.770319 9.324869 9.968912 9.178868 10.147725 29 C 6.299630 8.518339 8.769773 8.430431 9.386603 30 C 4.982604 7.379618 7.560407 7.045548 8.000749 31 C 8.201847 10.572917 11.223044 10.607316 11.575899 32 H 7.356411 6.867356 5.441597 4.588755 3.643487 33 H 7.422335 7.291077 2.741834 4.934839 4.592063 34 H 3.027500 2.593439 4.473205 2.436163 2.791696 35 H 6.177082 2.685075 4.493458 6.018626 6.373150 36 H 3.736260 5.599161 3.081563 3.328980 4.061161 37 H 2.447567 6.565760 8.114241 5.294490 6.158451 38 H 4.437493 8.159296 9.405712 7.228032 8.158490 39 H 6.783935 9.927737 11.114543 9.500299 10.454300 40 H 7.123337 8.932518 8.899917 9.047132 9.983333 41 H 4.914786 6.885839 6.623637 6.595599 7.520156 42 H 5.282735 6.498343 2.261602 3.352193 3.519843 43 H 4.706731 6.984694 3.837673 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626934 6.153007 0.000000 10 N 15.695696 14.242929 13.680440 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426477 12 C 1.320973 2.200158 1.341864 7.203070 14.611024 13 C 3.610250 2.432011 1.452469 4.904808 12.355784 14 C 4.483243 2.877790 2.440267 3.780550 11.381950 15 C 4.944237 3.761576 3.296686 3.595043 10.954745 16 C 5.571976 4.258206 4.221724 4.006262 11.084016 17 C 6.199357 5.243056 5.179136 4.761619 11.247057 18 C 6.495390 5.925312 5.559344 4.991180 11.046977 19 C 5.731910 5.409006 4.778850 4.963948 11.294114 20 C 4.797385 4.301412 3.553929 4.493545 11.409654 21 C 5.792053 4.344414 3.768662 2.407137 9.950657 22 C 7.092975 5.399510 5.050171 1.301008 8.877005 23 C 9.195572 7.254752 7.183071 2.305866 7.771758 24 C 9.309509 7.570094 7.258341 1.376535 6.867228 25 C 10.638434 8.983631 8.586467 2.458066 5.391641 26 C 11.814007 10.040123 9.743585 3.736203 4.832338 27 C 13.049077 11.342750 10.980038 4.875273 3.509521 28 C 13.227800 11.695887 11.193087 5.073892 2.595351 29 C 12.196368 10.810375 10.208183 4.226511 3.511739 30 C 10.869158 9.437178 8.868942 2.842960 4.834747 31 C 14.587529 13.102579 12.563667 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182888 33 H 2.148062 3.228303 2.130206 7.348923 14.530947 34 H 5.852301 4.215803 4.461128 4.132558 11.218870 35 H 7.544670 7.008486 6.638999 5.379400 10.710277 36 H 6.048344 4.892946 4.047940 2.562481 9.713017 37 H 10.054415 8.032055 8.076298 3.348298 7.734662 38 H 11.853174 9.949962 9.785336 4.090164 5.634102 39 H 13.958134 12.179152 11.879087 5.838681 3.489160 40 H 12.516037 11.288055 10.588513 4.859947 3.492936 41 H 10.093416 8.813138 8.148629 2.473017 5.652677 42 H 3.932063 3.306639 2.066921 4.959684 12.149477 43 H 4.155089 2.788909 2.084426 5.108994 12.443487 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686845 4.132744 2.686099 1.563381 0.000000 16 C 5.084466 5.053699 3.897168 2.591247 1.483585 17 C 5.847878 5.775368 4.999209 3.828871 2.455605 18 C 6.439357 5.931815 5.313705 4.368636 2.813879 19 C 5.895246 5.007888 4.508551 3.878459 2.422869 20 C 4.925104 3.926895 3.180541 2.682214 1.473386 21 C 5.491764 4.803318 2.599233 1.472408 1.580952 22 C 6.619236 6.183606 3.883942 2.623135 2.681561 23 C 8.507474 8.410337 6.087212 4.796358 4.887145 24 C 8.804585 8.387374 6.040887 4.837710 4.725738 25 C 10.205473 9.659030 7.320144 6.190957 5.956609 26 C 11.289882 10.874730 8.486745 7.335903 7.195385 27 C 12.582510 12.067832 9.693336 8.585890 8.363949 28 C 12.895336 12.180135 9.884474 8.852860 8.488361 29 C 11.965420 11.114257 8.908442 7.936710 7.474158 30 C 10.600774 9.810973 7.582520 6.567898 6.143282 31 C 14.292712 13.517289 11.244675 10.247856 9.844525 32 H 1.080122 3.133693 4.462259 4.879612 5.460923 33 H 3.147863 1.079565 2.879458 4.061527 4.428808 34 H 5.126831 5.450678 4.160448 2.760790 2.222187 35 H 7.508963 6.985528 6.339662 5.355440 3.795520 36 H 5.968712 4.908457 2.759578 2.182833 2.211310 37 H 9.279259 9.333677 7.032231 5.738472 5.863274 38 H 11.217909 10.984741 8.575571 7.390809 7.389244 39 H 13.433974 13.003499 10.601014 9.479381 9.313326 40 H 12.393785 11.396988 9.300615 8.416598 7.856937 41 H 9.925079 9.005165 6.882777 5.942502 5.413615 42 H 4.143624 2.666274 1.086811 2.174709 2.892608 43 H 3.900787 3.178354 1.093416 2.121671 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640677 3.723988 4.034381 3.615488 2.644889 22 C 3.105675 4.125784 4.617411 4.556178 3.865314 23 C 4.750433 5.575521 6.279849 6.590000 6.129376 24 C 4.831585 5.532097 5.924186 6.115362 5.739784 25 C 6.072960 6.588137 6.783701 7.001631 6.786436 26 C 7.186189 7.701159 8.006988 8.321152 8.112639 27 C 8.377431 8.781102 8.950269 9.268094 9.160146 28 C 8.614340 8.901325 8.841639 9.081908 9.078226 29 C 7.718808 7.966665 7.758242 7.896330 7.921160 30 C 6.409095 6.761204 6.653677 6.767153 6.689014 31 C 9.972658 10.183970 10.038486 10.283444 10.352350 32 H 5.621799 6.317604 7.038463 6.644145 5.774748 33 H 5.519287 6.145067 6.051949 4.955743 3.927644 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480372 4.375912 4.345908 3.672897 2.713328 37 H 5.576525 6.345870 7.138304 7.554685 7.138184 38 H 7.280746 7.886045 8.374978 8.740847 8.453113 39 H 9.261423 9.674625 9.915251 10.283369 10.167989 40 H 8.182061 8.328645 7.933761 7.997226 8.113876 41 H 5.817753 6.132859 5.871370 5.859787 5.799004 42 H 4.297553 5.239018 5.254832 4.244340 2.943748 43 H 4.685356 5.886937 6.292711 5.536932 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092558 4.721798 3.032785 2.509036 1.399992 27 C 7.276736 5.973668 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213374 4.271897 2.796291 29 C 6.484780 5.518031 4.950548 3.764155 2.421228 30 C 5.125500 4.133108 3.767876 2.484989 1.399533 31 C 8.825627 7.727408 6.625280 5.707724 4.232132 32 H 6.319301 7.334493 9.050988 9.470193 10.900888 33 H 5.016717 6.466790 8.799944 8.614401 9.790473 34 H 2.972925 3.099949 4.335924 4.720493 6.054415 35 H 4.843416 5.226948 6.636072 6.188727 6.854146 36 H 1.085254 2.125794 4.475723 3.903570 4.936991 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288744 4.841709 2.741833 2.737991 2.161345 39 H 8.219616 6.866910 5.077294 4.655014 3.405061 40 H 6.945144 6.153852 5.890037 4.632145 3.404443 41 H 4.471636 3.735345 4.030216 2.674308 2.145395 42 H 2.759440 4.155590 6.491566 6.216412 7.363206 43 H 3.069495 4.100687 6.082483 6.126091 7.404677 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926455 13.246260 13.629280 12.750276 11.375238 33 H 11.061251 12.185196 12.180834 11.044586 9.796906 34 H 7.024028 8.288351 8.698387 7.945596 6.617032 35 H 8.030916 8.852118 8.650865 7.577692 6.605753 36 H 6.242914 7.309304 7.307123 6.232014 4.945370 37 H 2.926795 4.257245 5.286557 5.303288 4.303133 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608527 9.725844 9.766368 8.692752 7.427752 43 H 8.476777 9.696844 9.971538 9.082848 7.770755 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469703 4.162744 0.000000 34 H 10.088055 5.528096 6.065084 0.000000 35 H 9.758442 8.079738 7.050426 4.189702 0.000000 36 H 8.624434 6.893190 4.890309 3.982100 5.084001 37 H 6.627239 9.743410 9.777979 5.035224 7.434788 38 H 4.584662 11.783578 11.266677 6.958305 8.471240 39 H 2.673483 14.059867 13.158205 9.092123 9.804727 40 H 2.675253 13.221517 11.231844 8.530830 7.677486 41 H 4.599850 10.745045 8.923179 6.177817 5.855932 42 H 11.072854 5.192954 2.573866 4.775423 6.225500 43 H 11.332211 4.806730 3.537307 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584362 2.284679 0.000000 39 H 8.301313 4.713449 2.456812 0.000000 40 H 6.560958 6.321002 4.954262 4.298536 0.000000 41 H 4.160490 4.771157 4.292826 4.954337 2.479760 42 H 2.499288 7.500282 8.826161 10.684052 8.967544 43 H 3.207756 6.965530 8.488011 10.552047 9.535294 41 42 43 41 H 0.000000 42 H 6.627433 0.000000 43 H 7.165641 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237886 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883217580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542382570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000068 0.000044 -0.000030 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2428 2003. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001277 -0.000000202 0.000000079 2 9 -0.000000118 -0.000001772 0.000000045 3 9 -0.000001035 0.000000818 -0.000000242 4 8 0.000001033 0.000000453 0.000000387 5 1 0.000001183 0.000000452 0.000000102 6 7 -0.000000284 0.000001317 0.000000128 7 7 0.000000659 0.000000912 -0.000000063 8 7 0.000000238 0.000001320 0.000000262 9 7 0.000000140 0.000000055 -0.000000096 10 7 -0.000000825 -0.000000820 -0.000000065 11 6 0.000000844 0.000000789 -0.000000104 12 6 -0.000000140 0.000001310 -0.000000364 13 6 0.000000219 0.000001336 -0.000000052 14 6 0.000000001 -0.000000062 -0.000000055 15 6 0.000000215 0.000000469 0.000000152 16 6 -0.000000044 -0.000000819 0.000000155 17 6 -0.000000710 -0.000001442 -0.000000008 18 6 -0.000001041 -0.000000621 -0.000000110 19 6 -0.000001538 -0.000000918 -0.000000084 20 6 -0.000001405 0.000000231 -0.000000189 21 6 -0.000000044 0.000000526 -0.000000469 22 6 0.000000234 0.000000156 0.000000210 23 6 0.000001166 -0.000000628 0.000000159 24 6 0.000000417 -0.000000271 0.000000071 25 6 0.000000238 -0.000000457 -0.000000020 26 6 0.000000594 -0.000000643 0.000000259 27 6 0.000000416 -0.000000904 -0.000000061 28 6 -0.000000353 -0.000000493 0.000000134 29 6 -0.000000680 -0.000000411 -0.000000185 30 6 -0.000000426 -0.000000086 0.000000047 31 6 -0.000000500 -0.000000719 -0.000000162 32 1 0.000000874 0.000000692 0.000000146 33 1 -0.000000684 0.000001632 -0.000000117 34 1 0.000000515 -0.000000813 0.000000100 35 1 -0.000001568 -0.000001571 -0.000000183 36 1 -0.000000437 0.000000718 -0.000000056 37 1 0.000001568 -0.000000679 0.000000192 38 1 0.000001150 -0.000000609 0.000000198 39 1 0.000000704 -0.000000867 0.000000078 40 1 -0.000001265 -0.000000322 -0.000000153 41 1 -0.000000818 -0.000000142 -0.000000051 42 1 -0.000000263 0.000001429 -0.000000061 43 1 0.000000494 0.000001654 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000102 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.18D-11 DEPred=-3.38D-11 R=-6.46D-01 Trust test=-6.46D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.23203246D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33155 0.66845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56008 R10 2.49707 0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54326 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.702841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669490 5.269963 7.278459 2 9 0 -1.115104 8.032198 3.889928 3 9 0 3.891385 9.710690 3.949289 4 8 0 3.114480 5.648262 4.846613 5 1 0 3.310415 5.419886 3.916287 6 7 0 5.280813 7.424203 0.936333 7 7 0 4.419115 6.009465 2.463467 8 7 0 4.982868 7.078433 3.075669 9 7 0 2.048220 7.513507 8.466221 10 7 0 -0.476283 9.384173 15.405940 11 6 0 4.621341 6.267809 1.183453 12 6 0 5.485261 7.908080 2.148369 13 6 0 4.947647 7.189147 4.523484 14 6 0 3.542139 6.942842 5.040569 15 6 0 2.431901 8.038009 4.930394 16 6 0 1.069199 7.566265 4.581781 17 6 0 0.118693 8.445177 4.213952 18 6 0 0.358882 9.865679 4.401114 19 6 0 1.646200 10.254512 4.347249 20 6 0 2.668988 9.406430 4.438378 21 6 0 3.080851 7.565722 6.292455 22 6 0 2.302030 6.892533 7.351506 23 6 0 1.021321 5.485262 8.851861 24 6 0 1.322188 6.728964 9.333527 25 6 0 0.937307 7.281655 10.646635 26 6 0 0.398993 6.469718 11.652098 27 6 0 0.031737 7.005731 12.875788 28 6 0 0.204963 8.373554 13.114565 29 6 0 0.748829 9.193449 12.120359 30 6 0 1.110794 8.647280 10.898951 31 6 0 -0.171848 8.933083 14.382075 32 1 0 4.280478 5.596730 0.408774 33 1 0 5.976138 8.836705 2.397679 34 1 0 0.844803 6.509520 4.642358 35 1 0 -0.460567 10.489146 4.752847 36 1 0 3.714566 8.343895 6.705527 37 1 0 0.453243 4.697163 9.323751 38 1 0 0.273882 5.404862 11.488618 39 1 0 -0.383054 6.370445 13.650097 40 1 0 0.883727 10.252672 12.308087 41 1 0 1.533047 9.275197 10.123566 42 1 0 5.318189 8.173796 4.796106 43 1 0 5.597733 6.424186 4.956820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183247 0.000000 3 F 5.978314 5.280700 0.000000 4 O 2.853941 4.948513 4.232268 0.000000 5 H 3.744237 5.139075 4.330082 0.977780 0.000000 6 N 7.609531 7.071148 4.029446 4.810120 4.096325 7 N 5.593876 6.062493 4.023087 2.740790 1.920288 8 N 5.649112 6.225588 2.980490 2.944911 2.500903 9 N 2.566653 5.587318 5.350472 4.209229 5.165103 10 N 9.358794 11.612685 12.265317 11.762227 12.730545 11 C 6.845306 6.583683 4.476171 4.009141 3.147361 12 C 6.916473 6.827391 3.005521 4.243572 3.747880 13 C 4.692490 6.153785 2.793486 2.416452 2.485860 14 C 3.363553 4.919409 2.995637 1.377116 1.907119 15 C 3.709010 3.696464 2.427040 2.486729 2.941898 16 C 3.592411 2.338148 3.600463 2.816389 3.173779 17 C 4.677409 1.340821 3.988078 4.147015 4.407729 18 C 5.578298 2.407405 3.564652 5.057509 5.358328 19 C 5.782583 3.573880 2.344135 4.860324 5.131174 20 C 5.116191 4.063086 1.351309 3.806435 4.071430 21 C 2.869608 4.857548 3.278457 2.401717 3.209905 22 C 1.743036 4.995814 4.695012 2.912520 3.871209 23 C 1.715247 5.972602 7.080022 4.522156 5.440966 24 C 2.544132 6.105045 6.669444 4.951022 5.917197 25 C 3.990941 7.101323 7.712408 6.406895 7.375324 26 C 4.709808 8.061334 9.057260 7.373146 8.331944 27 C 6.084836 9.116718 10.094358 8.707105 9.671468 28 C 6.770321 9.324861 9.968948 9.178863 10.147724 29 C 6.299632 8.518377 8.769811 8.430424 9.386603 30 C 4.982607 7.379658 7.560445 7.045541 8.000750 31 C 8.201850 10.572912 11.223082 10.607310 11.575899 32 H 7.356398 6.867477 5.441626 4.588749 3.643479 33 H 7.422323 7.291074 2.741813 4.934829 4.592048 34 H 3.027480 2.593441 4.473197 2.436169 2.791725 35 H 6.177032 2.685078 4.493460 6.018630 6.373189 36 H 3.736261 5.599149 3.081598 3.328979 4.061161 37 H 2.447565 6.565714 8.114253 5.294481 6.158443 38 H 4.437495 8.159183 9.405741 7.228033 8.158490 39 H 6.783935 9.927649 11.114574 9.500296 10.454297 40 H 7.123340 8.932593 8.899958 9.047123 9.983333 41 H 4.914789 6.885927 6.623678 6.595591 7.520158 42 H 5.282738 6.498344 2.261617 3.352194 3.519838 43 H 4.706732 6.984708 3.837688 2.603987 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626941 6.153007 0.000000 10 N 15.695705 14.242935 13.680436 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823773 15.426491 12 C 1.320972 2.200158 1.341865 7.203069 14.611025 13 C 3.610250 2.432009 1.452469 4.904800 12.355767 14 C 4.483241 2.877800 2.440269 3.780549 11.381948 15 C 4.944247 3.761614 3.296699 3.595051 10.954759 16 C 5.571998 4.258265 4.221748 4.006263 11.084030 17 C 6.199407 5.243140 5.179177 4.761604 11.247058 18 C 6.495453 5.925399 5.559388 4.991160 11.046970 19 C 5.731964 5.409078 4.778886 4.963936 11.294117 20 C 4.797413 4.301464 3.553954 4.493555 11.409673 21 C 5.792056 4.344427 3.768664 2.407138 9.950656 22 C 7.092973 5.399517 5.050171 1.301007 8.877004 23 C 9.195561 7.254748 7.183066 2.305865 7.771761 24 C 9.309508 7.570097 7.258339 1.376535 6.867229 25 C 10.638437 8.983635 8.586465 2.458066 5.391642 26 C 11.814010 10.040127 9.743591 3.736208 4.832337 27 C 13.049081 11.342754 10.980042 4.875276 3.509521 28 C 13.227806 11.695892 11.193084 5.073892 2.595351 29 C 12.196375 10.810381 10.208173 4.226506 3.511739 30 C 10.869164 9.437184 8.868932 2.842953 4.834747 31 C 14.587536 13.102584 12.563663 6.476204 1.159509 32 H 2.149103 2.100317 3.130675 8.577847 16.182907 33 H 2.148062 3.228302 2.130206 7.348918 14.530943 34 H 5.852303 4.215843 4.461139 4.132570 11.218894 35 H 7.544739 7.008573 6.639041 5.379367 10.710257 36 H 6.048352 4.892957 4.047944 2.562479 9.713011 37 H 10.054400 8.032047 8.076290 3.348298 7.734669 38 H 11.853178 9.949968 9.785351 4.090176 5.634099 39 H 13.958137 12.179156 11.879094 5.838686 3.489159 40 H 12.516045 11.288061 10.588497 4.859938 3.492938 41 H 10.093423 8.813144 8.148612 2.473003 5.652677 42 H 3.932065 3.306641 2.066921 4.959680 12.149465 43 H 4.155092 2.788897 2.084425 5.108969 12.443444 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539108 0.000000 14 C 4.061734 3.615554 1.517726 0.000000 15 C 4.686877 4.132742 2.686097 1.563380 0.000000 16 C 5.084519 5.053706 3.897175 2.591250 1.483587 17 C 5.847965 5.775393 4.999221 3.828875 2.455607 18 C 6.439454 5.931848 5.313714 4.368639 2.813881 19 C 5.895326 5.007915 4.508555 3.878458 2.422865 20 C 4.925156 3.926906 3.180546 2.682218 1.473386 21 C 5.491775 4.803317 2.599229 1.472408 1.580950 22 C 6.619241 6.183602 3.883938 2.623134 2.681560 23 C 8.507467 8.410328 6.087208 4.796354 4.887141 24 C 8.804588 8.387371 6.040880 4.837708 4.725742 25 C 10.205479 9.659029 7.320134 6.190955 5.956618 26 C 11.289885 10.874736 8.486752 7.335907 7.195384 27 C 12.582515 12.067837 9.693338 8.585892 8.363951 28 C 12.895347 12.180135 9.884459 8.852858 8.488374 29 C 11.965435 11.114251 8.908412 7.936703 7.474181 30 C 10.600788 9.810966 7.582490 6.567890 6.143305 31 C 14.292724 13.517288 11.244659 10.247853 9.844539 32 H 1.080122 3.133693 4.462258 4.879619 5.460964 33 H 3.147863 1.079564 2.879460 4.061518 4.428790 34 H 5.126860 5.450671 4.160451 2.760791 2.222189 35 H 7.509064 6.985562 6.339667 5.355438 3.795520 36 H 5.968725 4.908461 2.759572 2.182834 2.211311 37 H 9.279246 9.333665 7.032226 5.738467 5.863269 38 H 11.217910 10.984755 8.575596 7.390821 7.389236 39 H 13.433976 13.003507 10.601024 9.479386 9.313322 40 H 12.393803 11.396978 9.300573 8.416588 7.856967 41 H 9.925097 9.005153 6.882733 5.942490 5.413650 42 H 4.143627 2.666277 1.086811 2.174709 2.892599 43 H 3.900781 3.178363 1.093416 2.121670 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413400 1.452772 0.000000 19 C 2.759458 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640672 3.723976 4.034364 3.615473 2.644889 22 C 3.105666 4.125761 4.617384 4.556158 3.865314 23 C 4.750415 5.575485 6.279811 6.589973 6.129371 24 C 4.831579 5.532073 5.924157 6.115345 5.739789 25 C 6.072960 6.588120 6.783678 7.001620 6.786446 26 C 7.186165 7.701105 8.006930 8.321118 8.112639 27 C 8.377414 8.781057 8.950219 9.268066 9.160149 28 C 8.614349 8.901319 8.841627 9.081905 9.078242 29 C 7.718842 7.966697 7.758267 7.896352 7.921187 30 C 6.409130 6.761236 6.653702 6.767175 6.689041 31 C 9.972670 10.183967 10.038476 10.283444 10.352368 32 H 5.621865 6.317712 7.038581 6.644241 5.774809 33 H 5.519273 6.145063 6.051951 4.955741 3.927630 34 H 1.082004 2.111288 3.399724 3.841132 3.429482 35 H 3.303435 2.191748 1.088082 2.158247 3.326451 36 H 3.480370 4.375901 4.345891 3.672884 2.713334 37 H 5.576506 6.345831 7.138264 7.554657 7.138178 38 H 7.280699 7.885960 8.374893 8.740796 8.453104 39 H 9.261392 9.674559 9.915181 10.283328 10.167986 40 H 8.182113 8.328705 7.933817 7.997269 8.113914 41 H 5.817816 6.132933 5.871438 5.859838 5.799047 42 H 4.297551 5.239017 5.254828 4.244332 2.943743 43 H 4.685362 5.886946 6.292714 5.536930 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950554 3.764155 2.421228 30 C 5.125494 4.133104 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707724 4.232133 32 H 6.319315 7.334499 9.050980 9.470198 10.900897 33 H 5.016709 6.466782 8.799934 8.614396 9.790469 34 H 2.972927 3.099950 4.335917 4.720499 6.054427 35 H 4.843392 5.226911 6.636020 6.188684 6.854108 36 H 1.085254 2.125794 4.475723 3.903570 4.936989 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288760 4.841720 2.741827 2.737994 2.161347 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153845 5.890044 4.632145 3.404444 41 H 4.471623 3.735337 4.030223 2.674308 2.145395 42 H 2.759438 4.155589 6.491566 6.216410 7.363201 43 H 3.069483 4.100674 6.082472 6.126071 7.404649 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926456 13.246264 13.629295 12.750301 11.375260 33 H 11.061259 12.185202 12.180830 11.044571 9.796891 34 H 7.024014 8.288345 8.698408 7.945639 6.617077 35 H 8.030835 8.852046 8.650838 7.577711 6.605773 36 H 6.242926 7.309312 7.307117 6.231994 4.945348 37 H 2.926789 4.257244 5.286564 5.303299 4.303144 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725853 9.766358 8.692723 7.427723 43 H 8.476775 9.696833 9.971500 9.082785 7.770694 31 32 33 34 35 31 C 0.000000 32 H 15.040199 0.000000 33 H 13.469698 4.162744 0.000000 34 H 10.088078 5.528136 6.065062 0.000000 35 H 9.758419 8.079864 7.050429 4.189704 0.000000 36 H 8.624427 6.893204 4.890310 3.982103 5.083975 37 H 6.627246 9.743395 9.777967 5.035215 7.434735 38 H 4.584660 11.783572 11.266696 6.958268 8.471126 39 H 2.673483 14.059865 13.158217 9.092103 9.804630 40 H 2.675254 13.221549 11.231821 8.530890 7.677545 41 H 4.599849 10.745077 8.923153 6.177887 5.856005 42 H 11.072842 5.192956 2.573869 4.775420 6.225491 43 H 11.332169 4.806721 3.537321 4.764086 7.298528 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584389 2.284657 0.000000 39 H 8.301328 4.713442 2.456808 0.000000 40 H 6.560926 6.321017 4.954261 4.298536 0.000000 41 H 4.160449 4.771171 4.292827 4.954337 2.479759 42 H 2.499285 7.500283 8.826197 10.684072 8.967498 43 H 3.207737 6.965520 8.488039 10.552051 9.535213 41 42 43 41 H 0.000000 42 H 6.627383 0.000000 43 H 7.165556 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237871 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9874449399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9533614861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000012 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2527 828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2500 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001222 -0.000000261 0.000000274 2 9 -0.000000381 -0.000002025 0.000000049 3 9 -0.000001205 0.000000608 -0.000000116 4 8 0.000000846 0.000000326 -0.000000092 5 1 0.000000998 0.000000315 0.000000021 6 7 0.000000242 0.000000985 -0.000000176 7 7 0.000000793 0.000000947 0.000000272 8 7 0.000000030 0.000000921 -0.000000325 9 7 -0.000000112 0.000000070 0.000000072 10 7 -0.000000772 -0.000000779 -0.000000138 11 6 0.000000232 0.000001166 0.000000063 12 6 -0.000000163 0.000001544 0.000000265 13 6 0.000000173 0.000001181 0.000000090 14 6 0.000000764 0.000001195 0.000000015 15 6 -0.000001005 -0.000000479 -0.000000070 16 6 0.000000152 -0.000000730 -0.000000151 17 6 -0.000000396 -0.000000718 -0.000000127 18 6 -0.000001400 -0.000001780 -0.000000108 19 6 -0.000001379 0.000000064 -0.000000253 20 6 -0.000000530 0.000000066 -0.000000112 21 6 0.000000029 0.000000376 0.000000391 22 6 0.000000546 -0.000000050 -0.000000072 23 6 0.000001128 -0.000000389 0.000000252 24 6 0.000000546 -0.000000223 -0.000000005 25 6 0.000000242 -0.000000318 0.000000121 26 6 0.000000693 -0.000000567 -0.000000003 27 6 0.000000370 -0.000000544 0.000000169 28 6 -0.000000274 -0.000000679 -0.000000168 29 6 -0.000000796 -0.000000413 0.000000023 30 6 -0.000000486 -0.000000444 -0.000000148 31 6 -0.000000619 -0.000000745 0.000000138 32 1 0.000000929 0.000000658 0.000000046 33 1 -0.000000735 0.000001737 -0.000000206 34 1 0.000000495 -0.000000874 0.000000165 35 1 -0.000001464 -0.000001424 -0.000000128 36 1 -0.000000325 0.000000852 -0.000000092 37 1 0.000001482 -0.000000778 0.000000234 38 1 0.000001259 -0.000000748 0.000000128 39 1 0.000000769 -0.000000874 0.000000169 40 1 -0.000001323 -0.000000288 -0.000000150 41 1 -0.000000809 -0.000000100 -0.000000144 42 1 -0.000000421 0.000001553 -0.000000152 43 1 0.000000656 0.000001665 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 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 0.000000106 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 2.86D-11 DEPred=-3.70D-11 R=-7.74D-01 Trust test=-7.74D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.58159233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52530 0.47470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56008 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 -0.00000 0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 -0.00000 0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 0.00000 -0.00000 3.12383 D100 -0.01138 0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.340304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669556 5.269927 7.278491 2 9 0 -1.115083 8.032210 3.889961 3 9 0 3.891423 9.710673 3.949331 4 8 0 3.114481 5.648248 4.846609 5 1 0 3.310380 5.419890 3.916271 6 7 0 5.280773 7.424241 0.936316 7 7 0 4.419036 6.009505 2.463430 8 7 0 4.982846 7.078434 3.075649 9 7 0 2.048241 7.513492 8.466228 10 7 0 -0.476370 9.384212 15.405894 11 6 0 4.621253 6.267872 1.183420 12 6 0 5.485262 7.908081 2.148360 13 6 0 4.947656 7.189118 4.523467 14 6 0 3.542155 6.942823 5.040572 15 6 0 2.431922 8.037999 4.930420 16 6 0 1.069217 7.566265 4.581815 17 6 0 0.118718 8.445183 4.213979 18 6 0 0.358917 9.865683 4.401131 19 6 0 1.646238 10.254510 4.347268 20 6 0 2.669019 9.406420 4.438406 21 6 0 3.080887 7.565696 6.292469 22 6 0 2.302069 6.892508 7.351523 23 6 0 1.021373 5.485235 8.851887 24 6 0 1.322216 6.728949 9.333539 25 6 0 0.937312 7.281651 10.646636 26 6 0 0.399020 6.469715 11.652110 27 6 0 0.031740 7.005739 12.875789 28 6 0 0.204921 8.373571 13.114542 29 6 0 0.748766 9.193466 12.120324 30 6 0 1.110755 8.647286 10.898927 31 6 0 -0.171915 8.933112 14.382039 32 1 0 4.280348 5.596826 0.408730 33 1 0 5.976181 8.836680 2.397684 34 1 0 0.844810 6.509523 4.642406 35 1 0 -0.460528 10.489158 4.752857 36 1 0 3.714614 8.343862 6.705538 37 1 0 0.453303 4.697134 9.323783 38 1 0 0.273945 5.404852 11.488649 39 1 0 -0.383034 6.370454 13.650108 40 1 0 0.883629 10.252696 12.308033 41 1 0 1.532992 9.275202 10.123533 42 1 0 5.318218 8.173756 4.796102 43 1 0 5.597740 6.424138 4.956775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853942 4.948501 4.232262 0.000000 5 H 3.744238 5.139031 4.330072 0.977780 0.000000 6 N 7.609544 7.071112 4.029432 4.810132 4.096340 7 N 5.593875 6.062409 4.023049 2.740787 1.920289 8 N 5.649113 6.225555 2.980471 2.944914 2.500911 9 N 2.566653 5.587299 5.350447 4.209233 5.165102 10 N 9.358793 11.612604 12.265277 11.762233 12.730544 11 C 6.845313 6.583602 4.476137 4.009146 3.147370 12 C 6.916482 6.827382 3.005521 4.243583 3.747894 13 C 4.692483 6.153775 2.793475 2.416450 2.485865 14 C 3.363553 4.919404 2.995629 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486729 2.941885 16 C 3.592442 2.338148 3.600468 2.816382 3.173750 17 C 4.677455 1.340821 3.988083 4.147006 4.407690 18 C 5.578346 2.407404 3.564652 5.057503 5.358292 19 C 5.782619 3.573883 2.344135 4.860322 5.131148 20 C 5.116208 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857556 3.278444 2.401717 3.209902 22 C 1.743036 4.995825 4.694999 2.912522 3.871208 23 C 1.715247 5.972624 7.080012 4.522159 5.440968 24 C 2.544132 6.105035 6.669423 4.951027 5.917198 25 C 3.990941 7.101290 7.712380 6.406900 7.375325 26 C 4.709809 8.061319 9.057235 7.373153 8.331949 27 C 6.084836 9.116685 10.094329 8.707112 9.671472 28 C 6.770321 9.324796 9.968913 9.178869 10.147724 29 C 6.299632 8.518294 8.769773 8.430427 9.386599 30 C 4.982606 7.379586 7.560409 7.045544 8.000745 31 C 8.201849 10.572838 11.223044 10.607316 11.575898 32 H 7.356407 6.867368 5.441586 4.588754 3.643485 33 H 7.422333 7.291097 2.741841 4.934841 4.592064 34 H 3.027500 2.593439 4.473205 2.436165 2.791704 35 H 6.177092 2.685075 4.493459 6.018629 6.373155 36 H 3.736256 5.599158 3.081576 3.328980 4.061160 37 H 2.447566 6.565744 8.114245 5.294485 6.158446 38 H 4.437495 8.159196 9.405720 7.228041 8.158497 39 H 6.783936 9.927628 11.114546 9.500304 10.454304 40 H 7.123339 8.932488 8.899916 9.047126 9.983326 41 H 4.914788 6.885837 6.623639 6.595591 7.520149 42 H 5.282728 6.498345 2.261610 3.352193 3.519842 43 H 4.706719 6.984696 3.837678 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626932 6.153010 0.000000 10 N 15.695696 14.242928 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203074 14.611030 13 C 3.610250 2.432011 1.452469 4.904813 12.355796 14 C 4.483244 2.877788 2.440268 3.780551 11.381951 15 C 4.944241 3.761576 3.296689 3.595032 10.954725 16 C 5.571987 4.258210 4.221731 4.006237 11.083972 17 C 6.199371 5.243060 5.179144 4.761589 11.246994 18 C 6.495402 5.925315 5.559351 4.991155 11.046914 19 C 5.731916 5.409004 4.778853 4.963932 11.294073 20 C 4.797388 4.301409 3.553931 4.493539 11.409634 21 C 5.792054 4.344412 3.768661 2.407138 9.950657 22 C 7.092975 5.399508 5.050171 1.301007 8.877004 23 C 9.195570 7.254747 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983630 8.586471 2.458066 5.391642 26 C 11.814012 10.040128 9.743598 3.736207 4.832338 27 C 13.049081 11.342754 10.980050 4.875276 3.509521 28 C 13.227800 11.695886 11.193092 5.073892 2.595351 29 C 12.196364 10.810370 10.208180 4.226507 3.511739 30 C 10.869154 9.437172 8.868938 2.842954 4.834747 31 C 14.587528 13.102578 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228302 2.130206 7.348930 14.530957 34 H 5.852314 4.215809 4.461136 4.132532 11.218825 35 H 7.544683 7.008489 6.639005 5.379372 10.710198 36 H 6.048345 4.892945 4.047940 2.562488 9.713025 37 H 10.054411 8.032048 8.076294 3.348298 7.734667 38 H 11.853185 9.949973 9.785356 4.090173 5.634101 39 H 13.958141 12.179160 11.879103 5.838685 3.489160 40 H 12.516029 11.288046 10.588505 4.859940 3.492936 41 H 10.093407 8.813126 8.148616 2.473007 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149491 43 H 4.155089 2.788912 2.084426 5.109002 12.443510 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615561 1.517726 0.000000 15 C 4.686847 4.132750 2.686099 1.563382 0.000000 16 C 5.084475 5.053711 3.897170 2.591247 1.483585 17 C 5.847888 5.775383 4.999212 3.828872 2.455606 18 C 6.439365 5.931829 5.313708 4.368638 2.813880 19 C 5.895247 5.007897 4.508552 3.878460 2.422868 20 C 4.925103 3.926901 3.180542 2.682216 1.473387 21 C 5.491763 4.803320 2.599232 1.472408 1.580950 22 C 6.619236 6.183608 3.883942 2.623135 2.681557 23 C 8.507470 8.410336 6.087211 4.796355 4.887142 24 C 8.804583 8.387377 6.040891 4.837710 4.725729 25 C 10.205470 9.659035 7.320151 6.190958 5.956596 26 C 11.289884 10.874742 8.486765 7.335909 7.195368 27 C 12.582511 12.067844 9.693356 8.585895 8.363930 28 C 12.895334 12.180140 9.884484 8.852861 8.488344 29 C 11.965414 11.114255 8.908441 7.936706 7.474144 30 C 10.600768 9.810971 7.582516 6.567893 6.143271 31 C 14.292709 13.517294 11.244686 10.247857 9.844506 32 H 1.080122 3.133693 4.462259 4.879611 5.460924 33 H 3.147863 1.079564 2.879458 4.061531 4.428816 34 H 5.126841 5.450690 4.160450 2.760789 2.222188 35 H 7.508971 6.985541 6.339664 5.355441 3.795521 36 H 5.968712 4.908459 2.759576 2.182833 2.211310 37 H 9.279253 9.333675 7.032227 5.738468 5.863271 38 H 11.217916 10.984761 8.575601 7.390822 7.389228 39 H 13.433977 13.003515 10.601040 9.479389 9.313304 40 H 12.393776 11.396982 9.300607 8.416591 7.856924 41 H 9.925070 9.005156 6.882762 5.942492 5.413609 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900789 3.178353 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723985 4.034379 3.615487 2.644891 22 C 3.105665 4.125773 4.617404 4.556174 3.865314 23 C 4.750420 5.575507 6.279841 6.589995 6.129375 24 C 4.831561 5.532066 5.924161 6.115347 5.739778 25 C 6.072928 6.588094 6.783663 7.001607 6.786425 26 C 7.186143 7.701094 8.006928 8.321115 8.112623 27 C 8.377383 8.781032 8.950204 9.268052 9.160128 28 C 8.614300 8.901268 8.841585 9.081873 9.078209 29 C 7.718781 7.966629 7.758208 7.896307 7.921148 30 C 6.409074 6.761177 6.653653 6.767138 6.689006 31 C 9.972616 10.183909 10.038426 10.283405 10.352331 32 H 5.621806 6.317612 7.038468 6.644143 5.774745 33 H 5.519301 6.145085 6.051967 4.955757 3.927655 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375911 4.345909 3.672900 2.713334 37 H 5.576515 6.345858 7.138299 7.554683 7.138185 38 H 7.280695 7.885971 8.374912 8.740807 8.453097 39 H 9.261368 9.674543 9.915175 10.283320 10.167968 40 H 8.182040 8.328619 7.933737 7.997209 8.113866 41 H 5.817747 6.132857 5.871371 5.859787 5.799003 42 H 4.297554 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886938 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133104 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625283 5.707724 4.232133 32 H 6.319299 7.334490 9.050982 9.470188 10.900882 33 H 5.016720 6.466794 8.799946 8.614407 9.790481 34 H 2.972920 3.099935 4.335906 4.720466 6.054380 35 H 4.843414 5.226940 6.636063 6.188699 6.854101 36 H 1.085254 2.125795 4.475724 3.903575 4.936998 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471626 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216417 7.363215 43 H 3.069492 4.100687 6.082480 6.126098 7.404690 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926452 13.246255 13.629272 12.750268 11.375230 33 H 11.061268 12.185213 12.180844 11.044587 9.796906 34 H 7.023979 8.288300 8.698346 7.945567 6.617010 35 H 8.030844 8.852037 8.650798 7.577650 6.605725 36 H 6.242929 7.309318 7.307130 6.232013 4.945367 37 H 2.926790 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608549 9.725866 9.766380 8.692752 7.427749 43 H 8.476809 9.696876 9.971557 9.082850 7.770752 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088011 5.528105 6.065097 0.000000 35 H 9.758367 8.079744 7.050443 4.189702 0.000000 36 H 8.624442 6.893189 4.890313 3.982096 5.084002 37 H 6.627244 9.743402 9.777979 5.035209 7.434783 38 H 4.584661 11.783579 11.266703 6.958250 8.471158 39 H 2.673483 14.059862 13.158227 9.092065 9.804632 40 H 2.675253 13.221506 11.231839 8.530808 7.677458 41 H 4.599849 10.745036 8.923170 6.177810 5.855935 42 H 11.072867 5.192954 2.573867 4.775424 6.225501 43 H 11.332232 4.806732 3.537304 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284662 0.000000 39 H 8.301332 4.713444 2.456810 0.000000 40 H 6.560951 6.321013 4.954261 4.298536 0.000000 41 H 4.160476 4.771168 4.292826 4.954337 2.479760 42 H 2.499286 7.500279 8.826195 10.684082 8.967535 43 H 3.207752 6.965524 8.488057 10.552089 9.535287 41 42 43 41 H 0.000000 42 H 6.627416 0.000000 43 H 7.165621 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891363304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550528207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000047 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2837 1315. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001155 -0.000000261 0.000000151 2 9 -0.000000333 -0.000001895 0.000000016 3 9 -0.000001116 0.000000663 -0.000000185 4 8 0.000000977 0.000000335 0.000000036 5 1 0.000001037 0.000000400 0.000000181 6 7 0.000000003 0.000001233 -0.000000113 7 7 0.000000762 0.000000809 0.000000032 8 7 0.000000262 0.000001255 0.000000042 9 7 0.000000081 0.000000029 0.000000079 10 7 -0.000000780 -0.000000820 -0.000000057 11 6 0.000000524 0.000000882 0.000000075 12 6 -0.000000298 0.000001413 -0.000000058 13 6 0.000000098 0.000001308 -0.000000034 14 6 0.000000313 0.000000757 -0.000000013 15 6 -0.000000238 -0.000000128 -0.000000077 16 6 -0.000000083 -0.000000652 0.000000009 17 6 -0.000000359 -0.000001339 0.000000016 18 6 -0.000001179 -0.000000995 -0.000000116 19 6 -0.000001522 -0.000000444 -0.000000177 20 6 -0.000000960 0.000000046 -0.000000060 21 6 -0.000000003 0.000000420 0.000000014 22 6 0.000000374 0.000000149 -0.000000006 23 6 0.000001097 -0.000000420 0.000000139 24 6 0.000000492 -0.000000282 0.000000113 25 6 0.000000206 -0.000000406 0.000000047 26 6 0.000000680 -0.000000593 0.000000051 27 6 0.000000394 -0.000000735 0.000000062 28 6 -0.000000282 -0.000000607 -0.000000054 29 6 -0.000000722 -0.000000361 -0.000000090 30 6 -0.000000487 -0.000000326 -0.000000051 31 6 -0.000000581 -0.000000692 -0.000000030 32 1 0.000000957 0.000000670 0.000000106 33 1 -0.000000728 0.000001695 -0.000000129 34 1 0.000000538 -0.000000785 0.000000054 35 1 -0.000001523 -0.000001514 -0.000000120 36 1 -0.000000396 0.000000798 -0.000000075 37 1 0.000001546 -0.000000726 0.000000223 38 1 0.000001191 -0.000000665 0.000000180 39 1 0.000000722 -0.000000884 0.000000129 40 1 -0.000001259 -0.000000321 -0.000000142 41 1 -0.000000799 -0.000000118 -0.000000089 42 1 -0.000000347 0.000001480 -0.000000090 43 1 0.000000586 0.000001625 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000038 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -5.91D-11 DEPred=-6.34D-11 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.32494270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74580 0.25420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.133536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669536 5.269936 7.278482 2 9 0 -1.115089 8.032204 3.889953 3 9 0 3.891412 9.710677 3.949321 4 8 0 3.114482 5.648251 4.846609 5 1 0 3.310389 5.419889 3.916274 6 7 0 5.280784 7.424235 0.936320 7 7 0 4.419056 6.009497 2.463438 8 7 0 4.982852 7.078435 3.075654 9 7 0 2.048237 7.513494 8.466227 10 7 0 -0.476347 9.384205 15.405904 11 6 0 4.621276 6.267859 1.183427 12 6 0 5.485262 7.908083 2.148363 13 6 0 4.947654 7.189125 4.523471 14 6 0 3.542152 6.942827 5.040571 15 6 0 2.431917 8.038000 4.930414 16 6 0 1.069213 7.566263 4.581806 17 6 0 0.118712 8.445179 4.213973 18 6 0 0.358908 9.865679 4.401130 19 6 0 1.646227 10.254509 4.347266 20 6 0 2.669011 9.406421 4.438400 21 6 0 3.080878 7.565701 6.292466 22 6 0 2.302059 6.892512 7.351518 23 6 0 1.021357 5.485242 8.851880 24 6 0 1.322208 6.728952 9.333536 25 6 0 0.937311 7.281652 10.646635 26 6 0 0.399012 6.469717 11.652107 27 6 0 0.031738 7.005739 12.875788 28 6 0 0.204932 8.373568 13.114547 29 6 0 0.748784 9.193463 12.120332 30 6 0 1.110767 8.647284 10.898933 31 6 0 -0.171897 8.933107 14.382047 32 1 0 4.280382 5.596805 0.408740 33 1 0 5.976170 8.836688 2.397684 34 1 0 0.844809 6.509520 4.642391 35 1 0 -0.460539 10.489152 4.752859 36 1 0 3.714601 8.343869 6.705535 37 1 0 0.453284 4.697142 9.323774 38 1 0 0.273926 5.404855 11.488641 39 1 0 -0.383041 6.370454 13.650105 40 1 0 0.883657 10.252691 12.308045 41 1 0 1.533009 9.275200 10.123541 42 1 0 5.318210 8.173766 4.796103 43 1 0 5.597739 6.424150 4.956786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183280 0.000000 3 F 5.978314 5.280705 0.000000 4 O 2.853944 4.948504 4.232264 0.000000 5 H 3.744240 5.139041 4.330074 0.977780 0.000000 6 N 7.609542 7.071121 4.029434 4.810129 4.096337 7 N 5.593877 6.062429 4.023057 2.740788 1.920289 8 N 5.649115 6.225563 2.980475 2.944914 2.500909 9 N 2.566653 5.587304 5.350453 4.209233 5.165103 10 N 9.358793 11.612624 12.265285 11.762233 12.730545 11 C 6.845313 6.583622 4.476144 4.009145 3.147368 12 C 6.916481 6.827384 3.005520 4.243580 3.747891 13 C 4.692487 6.153777 2.793478 2.416451 2.485865 14 C 3.363555 4.919406 2.995631 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486729 2.941887 16 C 3.592432 2.338148 3.600466 2.816384 3.173756 17 C 4.677440 1.340821 3.988081 4.147008 4.407699 18 C 5.578330 2.407405 3.564652 5.057504 5.358301 19 C 5.782607 3.573883 2.344135 4.860322 5.131154 20 C 5.116203 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857554 3.278447 2.401717 3.209903 22 C 1.743036 4.995821 4.695002 2.912522 3.871209 23 C 1.715247 5.972616 7.080014 4.522160 5.440969 24 C 2.544132 6.105037 6.669427 4.951027 5.917199 25 C 3.990941 7.101298 7.712386 6.406900 7.375326 26 C 4.709809 8.061321 9.057240 7.373153 8.331949 27 C 6.084836 9.116692 10.094335 8.707112 9.671473 28 C 6.770321 9.324812 9.968920 9.178868 10.147725 29 C 6.299632 8.518315 8.769781 8.430427 9.386600 30 C 4.982606 7.379604 7.560417 7.045544 8.000746 31 C 8.201849 10.572856 11.223052 10.607316 11.575899 32 H 7.356407 6.867395 5.441594 4.588753 3.643485 33 H 7.422332 7.291091 2.741833 4.934838 4.592061 34 H 3.027494 2.593440 4.473203 2.436166 2.791707 35 H 6.177071 2.685076 4.493459 6.018628 6.373163 36 H 3.736258 5.599156 3.081582 3.328980 4.061161 37 H 2.447566 6.565732 8.114247 5.294486 6.158447 38 H 4.437495 8.159190 9.405725 7.228041 8.158498 39 H 6.783936 9.927632 11.114552 9.500304 10.454304 40 H 7.123339 8.932515 8.899924 9.047125 9.983328 41 H 4.914788 6.885861 6.623647 6.595591 7.520151 42 H 5.282732 6.498344 2.261612 3.352193 3.519842 43 H 4.706726 6.984699 3.837681 2.603983 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626935 6.153009 0.000000 10 N 15.695697 14.242930 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426478 12 C 1.320973 2.200158 1.341865 7.203072 14.611027 13 C 3.610250 2.432011 1.452469 4.904810 12.355788 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944242 3.761584 3.296690 3.595037 10.954733 16 C 5.571990 4.258222 4.221734 4.006245 11.083987 17 C 6.199380 5.243079 5.179152 4.761593 11.247008 18 C 6.495415 5.925335 5.559360 4.991155 11.046924 19 C 5.731928 5.409022 4.778860 4.963932 11.294080 20 C 4.797394 4.301422 3.553936 4.493542 11.409641 21 C 5.792054 4.344415 3.768662 2.407137 9.950656 22 C 7.092975 5.399511 5.050172 1.301007 8.877004 23 C 9.195569 7.254750 7.183070 2.305865 7.771760 24 C 9.309509 7.570094 7.258342 1.376535 6.867228 25 C 10.638435 8.983632 8.586469 2.458066 5.391642 26 C 11.814012 10.040129 9.743597 3.736207 4.832338 27 C 13.049081 11.342755 10.980048 4.875276 3.509521 28 C 13.227800 11.695888 11.193090 5.073892 2.595351 29 C 12.196365 10.810372 10.208177 4.226506 3.511739 30 C 10.869155 9.437175 8.868935 2.842954 4.834747 31 C 14.587529 13.102580 12.563669 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182886 33 H 2.148062 3.228302 2.130206 7.348926 14.530951 34 H 5.852310 4.215816 4.461135 4.132544 11.218845 35 H 7.544698 7.008509 6.639014 5.379368 10.710207 36 H 6.048347 4.892948 4.047940 2.562485 9.713020 37 H 10.054410 8.032050 8.076295 3.348298 7.734668 38 H 11.853185 9.949974 9.785356 4.090174 5.634100 39 H 13.958141 12.179160 11.879102 5.838685 3.489160 40 H 12.516030 11.288048 10.588501 4.859939 3.492937 41 H 10.093409 8.813130 8.148613 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149483 43 H 4.155090 2.788909 2.084426 5.108994 12.443493 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615559 1.517726 0.000000 15 C 4.686854 4.132748 2.686098 1.563381 0.000000 16 C 5.084485 5.053710 3.897171 2.591248 1.483585 17 C 5.847906 5.775386 4.999214 3.828873 2.455606 18 C 6.439387 5.931834 5.313709 4.368638 2.813880 19 C 5.895266 5.007902 4.508552 3.878459 2.422867 20 C 4.925115 3.926902 3.180543 2.682216 1.473387 21 C 5.491766 4.803319 2.599231 1.472408 1.580950 22 C 6.619237 6.183606 3.883941 2.623135 2.681558 23 C 8.507471 8.410335 6.087212 4.796356 4.887141 24 C 8.804585 8.387376 6.040889 4.837710 4.725732 25 C 10.205473 9.659033 7.320147 6.190957 5.956601 26 C 11.289886 10.874741 8.486763 7.335909 7.195372 27 C 12.582513 12.067842 9.693351 8.585895 8.363934 28 C 12.895337 12.180137 9.884477 8.852860 8.488351 29 C 11.965419 11.114252 8.908433 7.936705 7.474153 30 C 10.600773 9.810968 7.582508 6.567892 6.143279 31 C 14.292712 13.517291 11.244679 10.247856 9.844513 32 H 1.080122 3.133693 4.462259 4.879613 5.460933 33 H 3.147863 1.079564 2.879458 4.061528 4.428810 34 H 5.126844 5.450684 4.160450 2.760789 2.222188 35 H 7.508994 6.985547 6.339664 5.355439 3.795520 36 H 5.968715 4.908459 2.759575 2.182834 2.211310 37 H 9.279254 9.333674 7.032229 5.738469 5.863270 38 H 11.217917 10.984761 8.575601 7.390823 7.389230 39 H 13.433978 13.003513 10.601036 9.479389 9.313308 40 H 12.393781 11.396978 9.300596 8.416589 7.856934 41 H 9.925075 9.005152 6.882753 5.942491 5.413619 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900787 3.178355 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034374 3.615483 2.644890 22 C 3.105665 4.125769 4.617397 4.556168 3.865313 23 C 4.750418 5.575498 6.279829 6.589986 6.129373 24 C 4.831566 5.532067 5.924157 6.115344 5.739780 25 C 6.072936 6.588099 6.783664 7.001607 6.786429 26 C 7.186149 7.701095 8.006925 8.321112 8.112626 27 C 8.377391 8.781036 8.950203 9.268052 9.160131 28 C 8.614313 8.901280 8.841592 9.081877 9.078215 29 C 7.718797 7.966645 7.758219 7.896315 7.921155 30 C 6.409089 6.761191 6.653662 6.767144 6.689013 31 C 9.972630 10.183922 10.038434 10.283410 10.352338 32 H 5.621819 6.317636 7.038496 6.644167 5.774760 33 H 5.519294 6.145080 6.051963 4.955753 3.927648 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345903 3.672895 2.713334 37 H 5.576511 6.345848 7.138285 7.554672 7.138181 38 H 7.280696 7.885966 8.374903 8.740801 8.453097 39 H 9.261374 9.674545 9.915172 10.283318 10.167970 40 H 8.182060 8.328640 7.933754 7.997220 8.113875 41 H 5.817765 6.132876 5.871386 5.859797 5.799012 42 H 4.297553 5.239019 5.254832 4.244338 2.943747 43 H 4.685358 5.886940 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319303 7.334493 9.050984 9.470192 10.900887 33 H 5.016717 6.466791 8.799943 8.614404 9.790477 34 H 2.972922 3.099940 4.335909 4.720476 6.054394 35 H 4.843406 5.226930 6.636046 6.188690 6.854097 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741829 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471624 3.735337 4.030222 2.674308 2.145395 42 H 2.759438 4.155589 6.491566 6.216415 7.363211 43 H 3.069490 4.100685 6.082481 6.126093 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926455 13.246259 13.629279 12.750276 11.375237 33 H 11.061265 12.185209 12.180838 11.044580 9.796900 34 H 7.023990 8.288314 8.698364 7.945588 6.617029 35 H 8.030835 8.852033 8.650802 7.577660 6.605733 36 H 6.242928 7.309316 7.307126 6.232007 4.945361 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608547 9.725862 9.766373 8.692742 7.427740 43 H 8.476802 9.696867 9.971543 9.082833 7.770737 31 32 33 34 35 31 C 0.000000 32 H 15.040180 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088031 5.528111 6.065088 0.000000 35 H 9.758374 8.079774 7.050440 4.189702 0.000000 36 H 8.624437 6.893192 4.890311 3.982098 5.083993 37 H 6.627245 9.743403 9.777977 5.035211 7.434763 38 H 4.584661 11.783580 11.266701 6.958256 8.471144 39 H 2.673483 14.059865 13.158224 9.092077 9.804625 40 H 2.675254 13.221516 11.231830 8.530832 7.677475 41 H 4.599849 10.745046 8.923163 6.177832 5.855949 42 H 11.072859 5.192954 2.573867 4.775422 6.225498 43 H 11.332216 4.806730 3.537308 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284661 0.000000 39 H 8.301330 4.713444 2.456809 0.000000 40 H 6.560942 6.321014 4.954261 4.298536 0.000000 41 H 4.160467 4.771168 4.292826 4.954337 2.479759 42 H 2.499285 7.500282 8.826196 10.684079 8.967523 43 H 3.207749 6.965527 8.488055 10.552081 9.535267 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165603 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888131616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547296613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000011 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2878 1868. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001261 -0.000000234 0.000000213 2 9 -0.000000267 -0.000001892 0.000000046 3 9 -0.000001151 0.000000677 -0.000000147 4 8 0.000000935 0.000000326 0.000000057 5 1 0.000001048 0.000000406 0.000000142 6 7 0.000000042 0.000001240 -0.000000035 7 7 0.000000647 0.000000902 0.000000097 8 7 0.000000302 0.000001187 -0.000000086 9 7 -0.000000026 0.000000117 -0.000000068 10 7 -0.000000837 -0.000000767 -0.000000044 11 6 0.000000490 0.000000941 0.000000079 12 6 -0.000000211 0.000001380 -0.000000059 13 6 0.000000187 0.000001272 -0.000000045 14 6 0.000000355 0.000000662 0.000000081 15 6 -0.000000330 0.000000026 -0.000000130 16 6 -0.000000000 -0.000000725 0.000000017 17 6 -0.000000548 -0.000001207 -0.000000039 18 6 -0.000001220 -0.000001209 -0.000000123 19 6 -0.000001309 -0.000000312 -0.000000192 20 6 -0.000001011 0.000000053 -0.000000112 21 6 0.000000000 0.000000399 0.000000088 22 6 0.000000441 0.000000052 0.000000026 23 6 0.000001138 -0.000000488 0.000000157 24 6 0.000000491 -0.000000305 0.000000063 25 6 0.000000229 -0.000000377 0.000000045 26 6 0.000000676 -0.000000630 0.000000159 27 6 0.000000413 -0.000000542 0.000000146 28 6 -0.000000347 -0.000000598 0.000000060 29 6 -0.000000842 -0.000000450 0.000000033 30 6 -0.000000499 -0.000000246 -0.000000046 31 6 -0.000000458 -0.000000860 -0.000000292 32 1 0.000000864 0.000000692 0.000000078 33 1 -0.000000683 0.000001632 -0.000000154 34 1 0.000000507 -0.000000836 0.000000111 35 1 -0.000001555 -0.000001472 -0.000000158 36 1 -0.000000399 0.000000792 -0.000000082 37 1 0.000001547 -0.000000730 0.000000235 38 1 0.000001254 -0.000000703 0.000000167 39 1 0.000000778 -0.000000870 0.000000091 40 1 -0.000001314 -0.000000329 -0.000000184 41 1 -0.000000816 -0.000000115 -0.000000117 42 1 -0.000000339 0.000001492 -0.000000093 43 1 0.000000560 0.000001649 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000684 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 0.000000083 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.05D-11 DEPred=-7.13D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.64388736D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28028 0.71972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 0.00000 2.74477 R13 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-0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.208422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669557 5.269926 7.278491 2 9 0 -1.115085 8.032208 3.889967 3 9 0 3.891420 9.710673 3.949328 4 8 0 3.114483 5.648247 4.846609 5 1 0 3.310382 5.419889 3.916270 6 7 0 5.280771 7.424243 0.936314 7 7 0 4.419037 6.009506 2.463429 8 7 0 4.982846 7.078435 3.075648 9 7 0 2.048243 7.513491 8.466229 10 7 0 -0.476374 9.384215 15.405890 11 6 0 4.621253 6.267873 1.183419 12 6 0 5.485261 7.908083 2.148359 13 6 0 4.947657 7.189119 4.523466 14 6 0 3.542156 6.942822 5.040572 15 6 0 2.431923 8.037998 4.930421 16 6 0 1.069217 7.566264 4.581817 17 6 0 0.118717 8.445181 4.213984 18 6 0 0.358916 9.865681 4.401138 19 6 0 1.646236 10.254509 4.347272 20 6 0 2.669018 9.406419 4.438407 21 6 0 3.080888 7.565695 6.292469 22 6 0 2.302071 6.892507 7.351523 23 6 0 1.021375 5.485235 8.851887 24 6 0 1.322217 6.728948 9.333539 25 6 0 0.937313 7.281650 10.646635 26 6 0 0.399016 6.469717 11.652108 27 6 0 0.031734 7.005742 12.875786 28 6 0 0.204920 8.373573 13.114540 29 6 0 0.748770 9.193466 12.120324 30 6 0 1.110761 8.647285 10.898928 31 6 0 -0.171918 8.933114 14.382036 32 1 0 4.280348 5.596827 0.408729 33 1 0 5.976179 8.836682 2.397683 34 1 0 0.844811 6.509521 4.642405 35 1 0 -0.460529 10.489156 4.752867 36 1 0 3.714615 8.343861 6.705538 37 1 0 0.453304 4.697133 9.323783 38 1 0 0.273937 5.404854 11.488646 39 1 0 -0.383044 6.370457 13.650104 40 1 0 0.883637 10.252696 12.308033 41 1 0 1.533002 9.275200 10.123535 42 1 0 5.318218 8.173757 4.796101 43 1 0 5.597741 6.424139 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183293 0.000000 3 F 5.978314 5.280706 0.000000 4 O 2.853943 4.948502 4.232262 0.000000 5 H 3.744239 5.139032 4.330072 0.977780 0.000000 6 N 7.609544 7.071114 4.029430 4.810132 4.096340 7 N 5.593875 6.062412 4.023047 2.740787 1.920290 8 N 5.649114 6.225557 2.980470 2.944914 2.500911 9 N 2.566653 5.587296 5.350449 4.209234 5.165102 10 N 9.358793 11.612595 12.265277 11.762233 12.730544 11 C 6.845313 6.583605 4.476134 4.009146 3.147370 12 C 6.916482 6.827383 3.005519 4.243583 3.747895 13 C 4.692483 6.153775 2.793475 2.416450 2.485866 14 C 3.363554 4.919405 2.995629 1.377117 1.907118 15 C 3.709024 3.696463 2.427039 2.486729 2.941884 16 C 3.592440 2.338148 3.600467 2.816383 3.173751 17 C 4.677452 1.340821 3.988082 4.147006 4.407691 18 C 5.578343 2.407405 3.564652 5.057503 5.358294 19 C 5.782617 3.573883 2.344135 4.860322 5.131149 20 C 5.116207 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857555 3.278445 2.401718 3.209902 22 C 1.743036 4.995822 4.695000 2.912522 3.871208 23 C 1.715247 5.972619 7.080013 4.522160 5.440968 24 C 2.544133 6.105031 6.669424 4.951027 5.917198 25 C 3.990941 7.101284 7.712381 6.406901 7.375325 26 C 4.709809 8.061310 9.057236 7.373154 8.331949 27 C 6.084836 9.116675 10.094330 8.707113 9.671473 28 C 6.770321 9.324788 9.968913 9.178869 10.147724 29 C 6.299631 8.518289 8.769774 8.430427 9.386598 30 C 4.982606 7.379582 7.560410 7.045544 8.000745 31 C 8.201849 10.572829 11.223044 10.607316 11.575898 32 H 7.356407 6.867372 5.441584 4.588754 3.643485 33 H 7.422333 7.291098 2.741839 4.934841 4.592064 34 H 3.027499 2.593440 4.473204 2.436165 2.791703 35 H 6.177087 2.685075 4.493459 6.018628 6.373156 36 H 3.736257 5.599157 3.081579 3.328980 4.061161 37 H 2.447566 6.565738 8.114246 5.294485 6.158446 38 H 4.437495 8.159185 9.405721 7.228043 8.158499 39 H 6.783936 9.927616 11.114546 9.500306 10.454305 40 H 7.123339 8.932485 8.899916 9.047125 9.983326 41 H 4.914788 6.885837 6.623640 6.595590 7.520148 42 H 5.282729 6.498345 2.261611 3.352193 3.519843 43 H 4.706720 6.984697 3.837679 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695695 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203074 14.611030 13 C 3.610250 2.432011 1.452469 4.904813 12.355797 14 C 4.483244 2.877788 2.440267 3.780551 11.381951 15 C 4.944241 3.761575 3.296688 3.595032 10.954723 16 C 5.571988 4.258210 4.221731 4.006236 11.083969 17 C 6.199373 5.243062 5.179146 4.761586 11.246986 18 C 6.495404 5.925317 5.559352 4.991151 11.046904 19 C 5.731917 5.409005 4.778853 4.963929 11.294066 20 C 4.797387 4.301409 3.553931 4.493538 11.409631 21 C 5.792054 4.344412 3.768661 2.407138 9.950657 22 C 7.092975 5.399509 5.050171 1.301007 8.877004 23 C 9.195570 7.254748 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586471 2.458066 5.391642 26 C 11.814013 10.040129 9.743599 3.736208 4.832338 27 C 13.049081 11.342755 10.980051 4.875276 3.509521 28 C 13.227799 11.695886 11.193092 5.073892 2.595351 29 C 12.196362 10.810369 10.208179 4.226507 3.511739 30 C 10.869153 9.437171 8.868937 2.842954 4.834747 31 C 14.587527 13.102578 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228302 2.130206 7.348929 14.530956 34 H 5.852313 4.215809 4.461135 4.132533 11.218824 35 H 7.544686 7.008491 6.639007 5.379365 10.710184 36 H 6.048345 4.892945 4.047939 2.562488 9.713025 37 H 10.054411 8.032049 8.076295 3.348298 7.734667 38 H 11.853187 9.949975 9.785359 4.090174 5.634100 39 H 13.958141 12.179161 11.879105 5.838685 3.489160 40 H 12.516026 11.288044 10.588503 4.859940 3.492937 41 H 10.093405 8.813125 8.148614 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149491 43 H 4.155089 2.788912 2.084426 5.109002 12.443511 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686847 4.132749 2.686098 1.563381 0.000000 16 C 5.084475 5.053711 3.897170 2.591247 1.483585 17 C 5.847890 5.775384 4.999213 3.828872 2.455606 18 C 6.439368 5.931830 5.313708 4.368638 2.813880 19 C 5.895249 5.007898 4.508552 3.878459 2.422867 20 C 4.925103 3.926901 3.180542 2.682216 1.473387 21 C 5.491763 4.803320 2.599232 1.472408 1.580950 22 C 6.619236 6.183608 3.883942 2.623135 2.681557 23 C 8.507471 8.410337 6.087211 4.796356 4.887141 24 C 8.804583 8.387377 6.040891 4.837710 4.725728 25 C 10.205470 9.659034 7.320151 6.190958 5.956595 26 C 11.289885 10.874743 8.486767 7.335910 7.195367 27 C 12.582511 12.067844 9.693357 8.585896 8.363928 28 C 12.895333 12.180140 9.884484 8.852861 8.488342 29 C 11.965413 11.114254 8.908440 7.936705 7.474143 30 C 10.600767 9.810969 7.582515 6.567892 6.143271 31 C 14.292708 13.517293 11.244687 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879610 5.460924 33 H 3.147863 1.079565 2.879458 4.061531 4.428816 34 H 5.126840 5.450689 4.160450 2.760789 2.222188 35 H 7.508974 6.985543 6.339664 5.355440 3.795520 36 H 5.968711 4.908459 2.759576 2.182834 2.211310 37 H 9.279253 9.333675 7.032228 5.738468 5.863270 38 H 11.217918 10.984763 8.575605 7.390823 7.389227 39 H 13.433977 13.003516 10.601042 9.479390 9.313303 40 H 12.393774 11.396979 9.300605 8.416590 7.856923 41 H 9.925068 9.005153 6.882759 5.942491 5.413609 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723984 4.034377 3.615486 2.644891 22 C 3.105664 4.125770 4.617401 4.556172 3.865314 23 C 4.750418 5.575502 6.279835 6.589992 6.129374 24 C 4.831560 5.532062 5.924156 6.115343 5.739777 25 C 6.072926 6.588089 6.783657 7.001603 6.786424 26 C 7.186140 7.701086 8.006919 8.321109 8.112621 27 C 8.377379 8.781024 8.950194 9.268045 9.160125 28 C 8.614297 8.901262 8.841576 9.081866 9.078207 29 C 7.718780 7.966625 7.758201 7.896303 7.921146 30 C 6.409073 6.761174 6.653648 6.767134 6.689004 31 C 9.972612 10.183901 10.038416 10.283398 10.352328 32 H 5.621806 6.317615 7.038471 6.644145 5.774745 33 H 5.519301 6.145086 6.051968 4.955758 3.927654 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345907 3.672899 2.713334 37 H 5.576513 6.345854 7.138293 7.554679 7.138183 38 H 7.280691 7.885962 8.374902 8.740800 8.453095 39 H 9.261363 9.674534 9.915163 10.283313 10.167965 40 H 8.182040 8.328616 7.933732 7.997205 8.113864 41 H 5.817748 6.132856 5.871369 5.859785 5.799002 42 H 4.297554 5.239020 5.254834 4.244340 2.943749 43 H 4.685357 5.886939 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309038 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319299 7.334490 9.050982 9.470188 10.900882 33 H 5.016720 6.466793 8.799945 8.614407 9.790481 34 H 2.972920 3.099936 4.335906 4.720466 6.054380 35 H 4.843411 5.226935 6.636055 6.188691 6.854091 36 H 1.085254 2.125795 4.475724 3.903575 4.936998 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945135 6.153846 5.890043 4.632145 3.404443 41 H 4.471624 3.735337 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216417 7.363215 43 H 3.069492 4.100687 6.082482 6.126099 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246255 13.629272 12.750267 11.375229 33 H 11.061269 12.185213 12.180843 11.044585 9.796904 34 H 7.023977 8.288299 8.698345 7.945568 6.617011 35 H 8.030831 8.852023 8.650785 7.577641 6.605717 36 H 6.242930 7.309319 7.307130 6.232012 4.945366 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608551 9.725867 9.766380 8.692750 7.427747 43 H 8.476812 9.696879 9.971558 9.082849 7.770751 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.088010 5.528104 6.065096 0.000000 35 H 9.758354 8.079748 7.050445 4.189702 0.000000 36 H 8.624442 6.893188 4.890313 3.982096 5.083998 37 H 6.627245 9.743402 9.777979 5.035208 7.434775 38 H 4.584661 11.783580 11.266705 6.958247 8.471145 39 H 2.673483 14.059862 13.158228 9.092063 9.804617 40 H 2.675253 13.221505 11.231835 8.530810 7.677450 41 H 4.599849 10.745035 8.923167 6.177812 5.855931 42 H 11.072867 5.192954 2.573867 4.775423 6.225500 43 H 11.332233 4.806732 3.537304 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284661 0.000000 39 H 8.301333 4.713443 2.456809 0.000000 40 H 6.560948 6.321014 4.954261 4.298536 0.000000 41 H 4.160472 4.771168 4.292826 4.954337 2.479759 42 H 2.499285 7.500280 8.826198 10.684084 8.967532 43 H 3.207752 6.965526 8.488062 10.552093 9.535284 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165618 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893254848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552419699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000016 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1870 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2289 1522. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001141 -0.000000207 0.000000153 2 9 -0.000000273 -0.000001894 0.000000015 3 9 -0.000001173 0.000000694 -0.000000156 4 8 0.000000948 0.000000333 0.000000093 5 1 0.000001077 0.000000398 0.000000137 6 7 0.000000035 0.000001249 -0.000000013 7 7 0.000000805 0.000000796 0.000000067 8 7 0.000000212 0.000001264 -0.000000069 9 7 0.000000118 0.000000015 0.000000030 10 7 -0.000000741 -0.000000830 -0.000000068 11 6 0.000000652 0.000000849 0.000000107 12 6 -0.000000386 0.000001460 -0.000000117 13 6 0.000000147 0.000001258 -0.000000055 14 6 0.000000299 0.000000665 0.000000082 15 6 -0.000000278 -0.000000020 -0.000000118 16 6 -0.000000047 -0.000000682 -0.000000011 17 6 -0.000000515 -0.000001264 -0.000000018 18 6 -0.000001273 -0.000001139 -0.000000108 19 6 -0.000001329 -0.000000347 -0.000000168 20 6 -0.000000945 0.000000067 -0.000000112 21 6 0.000000000 0.000000411 0.000000086 22 6 0.000000398 0.000000098 0.000000024 23 6 0.000001091 -0.000000437 0.000000132 24 6 0.000000493 -0.000000285 0.000000068 25 6 0.000000207 -0.000000379 0.000000029 26 6 0.000000636 -0.000000600 0.000000066 27 6 0.000000381 -0.000000729 0.000000093 28 6 -0.000000274 -0.000000656 -0.000000043 29 6 -0.000000695 -0.000000365 -0.000000100 30 6 -0.000000475 -0.000000314 -0.000000071 31 6 -0.000000616 -0.000000672 0.000000034 32 1 0.000000945 0.000000649 0.000000086 33 1 -0.000000750 0.000001669 -0.000000150 34 1 0.000000521 -0.000000853 0.000000075 35 1 -0.000001546 -0.000001480 -0.000000132 36 1 -0.000000403 0.000000798 -0.000000083 37 1 0.000001530 -0.000000722 0.000000221 38 1 0.000001196 -0.000000682 0.000000166 39 1 0.000000742 -0.000000875 0.000000126 40 1 -0.000001262 -0.000000300 -0.000000135 41 1 -0.000000809 -0.000000116 -0.000000095 42 1 -0.000000337 0.000001517 -0.000000086 43 1 0.000000553 0.000001659 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000069 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 0.00D+00 DEPred=-2.21D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.14206389D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60495 0.39505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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-0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 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=-1.693363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669524 5.269940 7.278480 2 9 0 -1.115085 8.032209 3.889934 3 9 0 3.891418 9.710676 3.949327 4 8 0 3.114477 5.648252 4.846610 5 1 0 3.310385 5.419889 3.916275 6 7 0 5.280788 7.424232 0.936325 7 7 0 4.419056 6.009495 2.463441 8 7 0 4.982852 7.078432 3.075658 9 7 0 2.048232 7.513496 8.466227 10 7 0 -0.476334 9.384198 15.405913 11 6 0 4.621278 6.267857 1.183431 12 6 0 5.485265 7.908080 2.148368 13 6 0 4.947652 7.189123 4.523475 14 6 0 3.542149 6.942827 5.040573 15 6 0 2.431915 8.038001 4.930411 16 6 0 1.069212 7.566266 4.581798 17 6 0 0.118715 8.445183 4.213959 18 6 0 0.358911 9.865683 4.401115 19 6 0 1.646232 10.254512 4.347258 20 6 0 2.669013 9.406422 4.438399 21 6 0 3.080872 7.565702 6.292466 22 6 0 2.302052 6.892515 7.351517 23 6 0 1.021348 5.485246 8.851879 24 6 0 1.322203 6.728955 9.333536 25 6 0 0.937309 7.281652 10.646637 26 6 0 0.399027 6.469713 11.652114 27 6 0 0.031756 7.005733 12.875797 28 6 0 0.204937 8.373565 13.114552 29 6 0 0.748772 9.193463 12.120332 30 6 0 1.110753 8.647287 10.898931 31 6 0 -0.171889 8.933101 14.382055 32 1 0 4.280384 5.596804 0.408743 33 1 0 5.976174 8.836685 2.397690 34 1 0 0.844807 6.509523 4.642384 35 1 0 -0.460536 10.489157 4.752839 36 1 0 3.714595 8.343870 6.705536 37 1 0 0.453272 4.697147 9.323772 38 1 0 0.273953 5.404849 11.488651 39 1 0 -0.383010 6.370445 13.650118 40 1 0 0.883636 10.252693 12.308043 41 1 0 1.532982 9.275206 10.123535 42 1 0 5.318210 8.173763 4.796108 43 1 0 5.597735 6.424147 4.956790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183283 0.000000 3 F 5.978312 5.280706 0.000000 4 O 2.853944 4.948503 4.232263 0.000000 5 H 3.744240 5.139037 4.330074 0.977780 0.000000 6 N 7.609542 7.071113 4.029437 4.810129 4.096338 7 N 5.593878 6.062423 4.023058 2.740788 1.920290 8 N 5.649115 6.225558 2.980475 2.944914 2.500910 9 N 2.566653 5.587316 5.350450 4.209233 5.165102 10 N 9.358793 11.612650 12.265285 11.762232 12.730545 11 C 6.845313 6.583613 4.476146 4.009145 3.147368 12 C 6.916481 6.827378 3.005521 4.243580 3.747892 13 C 4.692488 6.153776 2.793476 2.416451 2.485865 14 C 3.363555 4.919405 2.995629 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486728 2.941886 16 C 3.592434 2.338148 3.600467 2.816383 3.173753 17 C 4.677443 1.340821 3.988082 4.147007 4.407696 18 C 5.578332 2.407405 3.564652 5.057503 5.358297 19 C 5.782609 3.573884 2.344135 4.860322 5.131153 20 C 5.116202 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857556 3.278444 2.401717 3.209902 22 C 1.743036 4.995827 4.694999 2.912522 3.871208 23 C 1.715247 5.972626 7.080012 4.522160 5.440969 24 C 2.544132 6.105050 6.669425 4.951027 5.917198 25 C 3.990941 7.101316 7.712384 6.406900 7.375325 26 C 4.709808 8.061350 9.057238 7.373150 8.331947 27 C 6.084836 9.116723 10.094334 8.707110 9.671471 28 C 6.770320 9.324836 9.968919 9.178868 10.147724 29 C 6.299631 8.518329 8.769781 8.430428 9.386601 30 C 4.982606 7.379614 7.560416 7.045545 8.000747 31 C 8.201849 10.572881 11.223051 10.607315 11.575899 32 H 7.356407 6.867386 5.441597 4.588753 3.643485 33 H 7.422332 7.291086 2.741833 4.934838 4.592061 34 H 3.027496 2.593440 4.473203 2.436165 2.791704 35 H 6.177074 2.685076 4.493459 6.018628 6.373160 36 H 3.736259 5.599157 3.081576 3.328980 4.061161 37 H 2.447566 6.565742 8.114245 5.294486 6.158447 38 H 4.437494 8.159224 9.405721 7.228037 8.158494 39 H 6.783935 9.927668 11.114550 9.500301 10.454302 40 H 7.123339 8.932524 8.899925 9.047127 9.983330 41 H 4.914787 6.885861 6.623646 6.595593 7.520153 42 H 5.282733 6.498344 2.261609 3.352193 3.519842 43 H 4.706727 6.984698 3.837678 2.603983 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626935 6.153008 0.000000 10 N 15.695697 14.242930 13.680441 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426478 12 C 1.320973 2.200158 1.341864 7.203071 14.611027 13 C 3.610250 2.432010 1.452469 4.904809 12.355786 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944241 3.761583 3.296689 3.595040 10.954739 16 C 5.571985 4.258218 4.221732 4.006252 11.084000 17 C 6.199373 5.243074 5.179148 4.761603 11.247029 18 C 6.495408 5.925330 5.559355 4.991164 11.046947 19 C 5.731924 5.409019 4.778858 4.963938 11.294096 20 C 4.797392 4.301420 3.553934 4.493544 11.409648 21 C 5.792054 4.344415 3.768662 2.407137 9.950657 22 C 7.092975 5.399511 5.050171 1.301007 8.877004 23 C 9.195569 7.254750 7.183069 2.305865 7.771759 24 C 9.309509 7.570094 7.258342 1.376535 6.867228 25 C 10.638435 8.983632 8.586469 2.458066 5.391641 26 C 11.814010 10.040127 9.743593 3.736206 4.832338 27 C 13.049080 11.342753 10.980044 4.875275 3.509521 28 C 13.227801 11.695887 11.193089 5.073892 2.595351 29 C 12.196367 10.810373 10.208179 4.226508 3.511739 30 C 10.869157 9.437176 8.868938 2.842955 4.834747 31 C 14.587530 13.102579 12.563668 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182888 33 H 2.148062 3.228303 2.130206 7.348925 14.530950 34 H 5.852307 4.215813 4.461133 4.132550 11.218856 35 H 7.544690 7.008504 6.639010 5.379380 10.710237 36 H 6.048346 4.892948 4.047941 2.562483 9.713019 37 H 10.054411 8.032051 8.076295 3.348298 7.734666 38 H 11.853180 9.949969 9.785349 4.090171 5.634101 39 H 13.958138 12.179157 11.879096 5.838684 3.489160 40 H 12.516034 11.288051 10.588505 4.859942 3.492936 41 H 10.093413 8.813133 8.148618 2.473009 5.652677 42 H 3.932063 3.306639 2.066921 4.959686 12.149480 43 H 4.155090 2.788908 2.084426 5.108992 12.443488 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615558 1.517726 0.000000 15 C 4.686852 4.132746 2.686098 1.563381 0.000000 16 C 5.084480 5.053706 3.897170 2.591248 1.483585 17 C 5.847899 5.775380 4.999213 3.828873 2.455606 18 C 6.439380 5.931828 5.313708 4.368637 2.813880 19 C 5.895262 5.007898 4.508552 3.878459 2.422868 20 C 4.925114 3.926900 3.180542 2.682215 1.473387 21 C 5.491766 4.803319 2.599232 1.472408 1.580951 22 C 6.619237 6.183606 3.883941 2.623135 2.681559 23 C 8.507471 8.410335 6.087211 4.796356 4.887143 24 C 8.804585 8.387375 6.040887 4.837709 4.725735 25 C 10.205473 9.659032 7.320145 6.190957 5.956605 26 C 11.289884 10.874737 8.486756 7.335907 7.195377 27 C 12.582512 12.067839 9.693346 8.585893 8.363941 28 C 12.895337 12.180137 9.884475 8.852860 8.488356 29 C 11.965420 11.114254 8.908435 7.936706 7.474157 30 C 10.600774 9.810970 7.582511 6.567894 6.143283 31 C 14.292713 13.517291 11.244676 10.247856 9.844519 32 H 1.080122 3.133693 4.462259 4.879613 5.460931 33 H 3.147863 1.079564 2.879458 4.061527 4.428808 34 H 5.126840 5.450681 4.160449 2.760790 2.222188 35 H 7.508987 6.985541 6.339664 5.355440 3.795520 36 H 5.968714 4.908458 2.759576 2.182833 2.211310 37 H 9.279254 9.333674 7.032229 5.738470 5.863271 38 H 11.217913 10.984754 8.575591 7.390818 7.389235 39 H 13.433976 13.003508 10.601028 9.479386 9.313315 40 H 12.393784 11.396982 9.300601 8.416592 7.856938 41 H 9.925078 9.005157 6.882759 5.942495 5.413621 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900787 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640675 3.723984 4.034376 3.615484 2.644890 22 C 3.105669 4.125774 4.617401 4.556172 3.865314 23 C 4.750423 5.575506 6.279836 6.589991 6.129374 24 C 4.831574 5.532078 5.924168 6.115351 5.739782 25 C 6.072946 6.588114 6.783679 7.001618 6.786433 26 C 7.186163 7.701117 8.006947 8.321127 8.112631 27 C 8.377406 8.781060 8.950228 9.268068 9.160138 28 C 8.614325 8.901299 8.841612 9.081891 9.078221 29 C 7.718805 7.966657 7.758233 7.896325 7.921160 30 C 6.409095 6.761200 6.653672 6.767151 6.689016 31 C 9.972642 10.183942 10.038456 10.283425 10.352345 32 H 5.621814 6.317629 7.038488 6.644163 5.774758 33 H 5.519290 6.145074 6.051958 4.955749 3.927646 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375909 4.345904 3.672895 2.713332 37 H 5.576517 6.345856 7.138292 7.554677 7.138182 38 H 7.280712 7.885992 8.374928 8.740816 8.453103 39 H 9.261391 9.674573 9.915200 10.283337 10.167978 40 H 8.182065 8.328649 7.933764 7.997228 8.113880 41 H 5.817766 6.132877 5.871387 5.859799 5.799013 42 H 4.297553 5.239019 5.254832 4.244338 2.943747 43 H 4.685358 5.886939 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032784 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213376 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767879 2.484989 1.399533 31 C 8.825626 7.727408 6.625282 5.707724 4.232133 32 H 6.319303 7.334493 9.050984 9.470192 10.900887 33 H 5.016717 6.466790 8.799943 8.614402 9.790476 34 H 2.972924 3.099944 4.335915 4.720484 6.054403 35 H 4.843409 5.226936 6.636055 6.188704 6.854116 36 H 1.085254 2.125795 4.475723 3.903572 4.936993 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288753 4.841715 2.741830 2.737992 2.161346 39 H 8.219621 6.866912 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890041 4.632145 3.404443 41 H 4.471628 3.735340 4.030220 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216413 7.363209 43 H 3.069491 4.100685 6.082481 6.126091 7.404677 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926454 13.246259 13.629280 12.750277 11.375239 33 H 11.061261 12.185205 12.180837 11.044582 9.796902 34 H 7.024004 8.288328 8.698375 7.945595 6.617034 35 H 8.030864 8.852064 8.650828 7.577678 6.605746 36 H 6.242924 7.309312 7.307124 6.232009 4.945363 37 H 2.926791 4.257244 5.286561 5.303294 4.303139 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608541 9.725856 9.766370 8.692745 7.427743 43 H 8.476792 9.696857 9.971538 9.082835 7.770740 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088042 5.528107 6.065085 0.000000 35 H 9.758402 8.079766 7.050435 4.189702 0.000000 36 H 8.624436 6.893192 4.890311 3.982099 5.083995 37 H 6.627243 9.743404 9.777977 5.035216 7.434773 38 H 4.584661 11.783578 11.266693 6.958272 8.471176 39 H 2.673483 14.059865 13.158218 9.092093 9.804661 40 H 2.675253 13.221518 11.231835 8.530836 7.677487 41 H 4.599849 10.745047 8.923168 6.177832 5.855951 42 H 11.072857 5.192954 2.573867 4.775423 6.225498 43 H 11.332212 4.806730 3.537308 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584379 2.284666 0.000000 39 H 8.301325 4.713445 2.456810 0.000000 40 H 6.560946 6.321011 4.954261 4.298536 0.000000 41 H 4.160473 4.771165 4.292826 4.954337 2.479760 42 H 2.499286 7.500281 8.826185 10.684070 8.967528 43 H 3.207751 6.965527 8.488040 10.552068 9.535272 41 42 43 41 H 0.000000 42 H 6.627413 0.000000 43 H 7.165612 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9885484638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9544649669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000033 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3276 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001283 -0.000000251 0.000000179 2 9 -0.000000217 -0.000001847 0.000000072 3 9 -0.000001102 0.000000717 -0.000000223 4 8 0.000000964 0.000000376 0.000000172 5 1 0.000001090 0.000000418 0.000000107 6 7 -0.000000099 0.000001248 0.000000003 7 7 0.000000658 0.000000928 0.000000043 8 7 0.000000269 0.000001191 0.000000048 9 7 0.000000012 0.000000095 -0.000000052 10 7 -0.000000866 -0.000000763 -0.000000051 11 6 0.000000553 0.000000923 -0.000000013 12 6 -0.000000136 0.000001348 -0.000000128 13 6 0.000000204 0.000001278 -0.000000033 14 6 0.000000268 0.000000461 -0.000000035 15 6 -0.000000168 0.000000072 0.000000009 16 6 -0.000000007 -0.000000757 0.000000035 17 6 -0.000000596 -0.000001256 -0.000000036 18 6 -0.000001160 -0.000000992 -0.000000094 19 6 -0.000001470 -0.000000543 -0.000000148 20 6 -0.000001090 0.000000165 -0.000000142 21 6 -0.000000029 0.000000463 -0.000000118 22 6 0.000000354 0.000000084 0.000000097 23 6 0.000001170 -0.000000542 0.000000171 24 6 0.000000455 -0.000000271 0.000000057 25 6 0.000000255 -0.000000400 0.000000025 26 6 0.000000601 -0.000000626 0.000000197 27 6 0.000000374 -0.000000621 0.000000049 28 6 -0.000000367 -0.000000526 0.000000107 29 6 -0.000000767 -0.000000476 0.000000010 30 6 -0.000000417 -0.000000195 0.000000017 31 6 -0.000000432 -0.000000861 -0.000000322 32 1 0.000000873 0.000000695 0.000000107 33 1 -0.000000679 0.000001648 -0.000000142 34 1 0.000000514 -0.000000827 0.000000113 35 1 -0.000001532 -0.000001524 -0.000000144 36 1 -0.000000391 0.000000772 -0.000000066 37 1 0.000001549 -0.000000716 0.000000216 38 1 0.000001178 -0.000000664 0.000000162 39 1 0.000000705 -0.000000862 0.000000062 40 1 -0.000001264 -0.000000344 -0.000000169 41 1 -0.000000776 -0.000000135 -0.000000080 42 1 -0.000000318 0.000001471 -0.000000086 43 1 0.000000551 0.000001648 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001847 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000099 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.14D-11 DEPred=-1.69D-11 R=-6.71D-01 Trust test=-6.71D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.33026283D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17844 0.82156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56008 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 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0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.497200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669528 5.269951 7.278468 2 9 0 -1.115112 8.032184 3.889975 3 9 0 3.891372 9.710690 3.949273 4 8 0 3.114493 5.648260 4.846613 5 1 0 3.310422 5.419886 3.916285 6 7 0 5.280799 7.424210 0.936321 7 7 0 4.419108 6.009472 2.463458 8 7 0 4.982865 7.078439 3.075659 9 7 0 2.048231 7.513504 8.466221 10 7 0 -0.476318 9.384189 15.405917 11 6 0 4.621329 6.267816 1.183444 12 6 0 5.485255 7.908086 2.148356 13 6 0 4.947651 7.189153 4.523474 14 6 0 3.542148 6.942842 5.040566 15 6 0 2.431906 8.038005 4.930401 16 6 0 1.069201 7.566257 4.581802 17 6 0 0.118688 8.445167 4.213985 18 6 0 0.358874 9.865670 4.401145 19 6 0 1.646190 10.254505 4.347265 20 6 0 2.668983 9.406427 4.438381 21 6 0 3.080866 7.565720 6.292457 22 6 0 2.302050 6.892528 7.351509 23 6 0 1.021352 5.485251 8.851868 24 6 0 1.322203 6.728959 9.333528 25 6 0 0.937311 7.281653 10.646632 26 6 0 0.398953 6.469728 11.652080 27 6 0 0.031687 7.005746 12.875765 28 6 0 0.204948 8.373562 13.114552 29 6 0 0.748857 9.193447 12.120362 30 6 0 1.110832 8.647273 10.898958 31 6 0 -0.171874 8.933096 14.382057 32 1 0 4.280461 5.596738 0.408767 33 1 0 5.976133 8.836710 2.397664 34 1 0 0.844809 6.509512 4.642381 35 1 0 -0.460572 10.489134 4.752889 36 1 0 3.714583 8.343893 6.705526 37 1 0 0.453284 4.697147 9.323760 38 1 0 0.273811 5.404876 11.488592 39 1 0 -0.383139 6.370467 13.650062 40 1 0 0.883781 10.252664 12.308096 41 1 0 1.533117 9.275182 10.123584 42 1 0 5.318191 8.173803 4.796094 43 1 0 5.597743 6.424195 4.956806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183246 0.000000 3 F 5.978318 5.280698 0.000000 4 O 2.853938 4.948516 4.232268 0.000000 5 H 3.744234 5.139081 4.330080 0.977780 0.000000 6 N 7.609530 7.071166 4.029440 4.810122 4.096326 7 N 5.593872 6.062500 4.023080 2.740789 1.920287 8 N 5.649109 6.225597 2.980487 2.944912 2.500903 9 N 2.566653 5.587289 5.350477 4.209230 5.165103 10 N 9.358795 11.612618 12.265317 11.762228 12.730544 11 C 6.845304 6.583696 4.476162 4.009141 3.147361 12 C 6.916472 6.827406 3.005520 4.243574 3.747881 13 C 4.692485 6.153789 2.793489 2.416452 2.485860 14 C 3.363550 4.919410 2.995640 1.377116 1.907118 15 C 3.709011 3.696465 2.427040 2.486730 2.941899 16 C 3.592412 2.338148 3.600462 2.816391 3.173783 17 C 4.677409 1.340821 3.988077 4.147017 4.407734 18 C 5.578301 2.407405 3.564652 5.057511 5.358332 19 C 5.782584 3.573879 2.344135 4.860324 5.131175 20 C 5.116194 4.063086 1.351309 3.806436 4.071430 21 C 2.869608 4.857544 3.278463 2.401717 3.209905 22 C 1.743036 4.995802 4.695017 2.912520 3.871208 23 C 1.715247 5.972582 7.080026 4.522154 5.440964 24 C 2.544133 6.105013 6.669448 4.951022 5.917196 25 C 3.990941 7.101278 7.712412 6.406895 7.375324 26 C 4.709809 8.061262 9.057265 7.373150 8.331947 27 C 6.084837 9.116641 10.094362 8.707108 9.671470 28 C 6.770323 9.324802 9.968950 9.178864 10.147724 29 C 6.299634 8.518343 8.769813 8.430421 9.386599 30 C 4.982608 7.379634 7.560448 7.045538 8.000746 31 C 8.201851 10.572848 11.223083 10.607311 11.575898 32 H 7.356396 6.867490 5.441616 4.588749 3.643479 33 H 7.422323 7.291091 2.741818 4.934831 4.592049 34 H 3.027479 2.593441 4.473196 2.436171 2.791729 35 H 6.177034 2.685078 4.493460 6.018632 6.373192 36 H 3.736259 5.599146 3.081609 3.328979 4.061161 37 H 2.447565 6.565696 8.114257 5.294478 6.158439 38 H 4.437496 8.159096 9.405748 7.228042 8.158497 39 H 6.783935 9.927557 11.114577 9.500301 10.454301 40 H 7.123341 8.932574 8.899958 9.047118 9.983328 41 H 4.914791 6.885931 6.623680 6.595584 7.520152 42 H 5.282734 6.498345 2.261623 3.352194 3.519838 43 H 4.706726 6.984711 3.837692 2.603987 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194930 6.626940 6.153009 0.000000 10 N 15.695705 14.242934 13.680440 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823773 15.426488 12 C 1.320972 2.200158 1.341865 7.203072 14.611029 13 C 3.610250 2.432010 1.452469 4.904803 12.355776 14 C 4.483242 2.877799 2.440269 3.780549 11.381948 15 C 4.944251 3.761613 3.296700 3.595043 10.954744 16 C 5.572008 4.258267 4.221753 4.006244 11.083996 17 C 6.199421 5.243145 5.179184 4.761580 11.247006 18 C 6.495466 5.925402 5.559394 4.991138 11.046917 19 C 5.731971 5.409077 4.778888 4.963922 11.294082 20 C 4.797416 4.301461 3.553954 4.493550 11.409657 21 C 5.792057 4.344425 3.768664 2.407138 9.950656 22 C 7.092974 5.399515 5.050171 1.301007 8.877004 23 C 9.195561 7.254745 7.183065 2.305865 7.771763 24 C 9.309509 7.570095 7.258341 1.376535 6.867229 25 C 10.638437 8.983634 8.586468 2.458066 5.391642 26 C 11.814015 10.040132 9.743601 3.736212 4.832337 27 C 13.049085 11.342758 10.980051 4.875279 3.509520 28 C 13.227806 11.695891 11.193088 5.073891 2.595351 29 C 12.196371 10.810376 10.208170 4.226502 3.511739 30 C 10.869160 9.437178 8.868928 2.842948 4.834747 31 C 14.587536 13.102583 12.563667 6.476204 1.159510 32 H 2.149103 2.100317 3.130675 8.577845 16.182901 33 H 2.148062 3.228302 2.130206 7.348924 14.530951 34 H 5.852313 4.215846 4.461144 4.132551 11.218862 35 H 7.544753 7.008576 6.639047 5.379340 10.710190 36 H 6.048354 4.892956 4.047944 2.562483 9.713016 37 H 10.054398 8.032042 8.076288 3.348298 7.734673 38 H 11.853188 9.949978 9.785369 4.090184 5.634098 39 H 13.958144 12.179162 11.879108 5.838689 3.489159 40 H 12.516038 11.288052 10.588489 4.859932 3.492938 41 H 10.093415 8.813134 8.148601 2.472994 5.652677 42 H 3.932065 3.306641 2.066921 4.959684 12.149474 43 H 4.155092 2.788900 2.084425 5.108975 12.443461 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539108 0.000000 14 C 4.061734 3.615556 1.517726 0.000000 15 C 4.686878 4.132747 2.686096 1.563380 0.000000 16 C 5.084526 5.053715 3.897176 2.591250 1.483587 17 C 5.847975 5.775406 4.999223 3.828876 2.455607 18 C 6.439462 5.931861 5.313716 4.368640 2.813881 19 C 5.895329 5.007924 4.508556 3.878458 2.422863 20 C 4.925155 3.926911 3.180546 2.682219 1.473387 21 C 5.491775 4.803319 2.599228 1.472409 1.580949 22 C 6.619241 6.183604 3.883938 2.623134 2.681557 23 C 8.507465 8.410328 6.087207 4.796352 4.887138 24 C 8.804587 8.387374 6.040883 4.837708 4.725735 25 C 10.205478 9.659032 7.320140 6.190956 5.956608 26 C 11.289887 10.874746 8.486769 7.335913 7.195370 27 C 12.582516 12.067847 9.693354 8.585897 8.363936 28 C 12.895345 12.180138 9.884467 8.852859 8.488361 29 C 11.965430 11.114248 8.908410 7.936699 7.474171 30 C 10.600783 9.810963 7.582485 6.567886 6.143298 31 C 14.292721 13.517292 11.244667 10.247854 9.844524 32 H 1.080121 3.133693 4.462258 4.879618 5.460963 33 H 3.147863 1.079564 2.879460 4.061522 4.428796 34 H 5.126867 5.450680 4.160452 2.760790 2.222189 35 H 7.509073 6.985575 6.339667 5.355438 3.795520 36 H 5.968724 4.908463 2.759571 2.182835 2.211311 37 H 9.279243 9.333664 7.032224 5.738464 5.863266 38 H 11.217917 10.984772 8.575622 7.390832 7.389223 39 H 13.433979 13.003521 10.601046 9.479393 9.313305 40 H 12.393795 11.396970 9.300564 8.416581 7.856958 41 H 9.925090 9.005143 6.882717 5.942481 5.413647 42 H 4.143627 2.666277 1.086811 2.174710 2.892598 43 H 3.900782 3.178361 1.093416 2.121670 3.553535 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413400 1.452772 0.000000 19 C 2.759456 2.371652 1.345837 0.000000 20 C 2.442560 2.734663 2.355609 1.331782 0.000000 21 C 2.640669 3.723972 4.034361 3.615471 2.644891 22 C 3.105657 4.125750 4.617376 4.556153 3.865313 23 C 4.750404 5.575469 6.279799 6.589966 6.129370 24 C 4.831561 5.532047 5.924134 6.115330 5.739784 25 C 6.072936 6.588084 6.783645 7.001598 6.786437 26 C 7.186128 7.701049 8.006877 8.321085 8.112625 27 C 8.377376 8.780998 8.950162 9.268030 9.160134 28 C 8.614319 8.901273 8.841581 9.081875 9.078228 29 C 7.718824 7.966670 7.758239 7.896334 7.921179 30 C 6.409117 6.761217 6.653683 6.767162 6.689036 31 C 9.972637 10.183918 10.038425 10.283410 10.352352 32 H 5.621870 6.317720 7.038587 6.644242 5.774806 33 H 5.519284 6.145079 6.051966 4.955754 3.927639 34 H 1.082004 2.111287 3.399724 3.841130 3.429482 35 H 3.303435 2.191748 1.088082 2.158247 3.326452 36 H 3.480368 4.375899 4.345890 3.672885 2.713338 37 H 5.576496 6.345818 7.138255 7.554652 7.138177 38 H 7.280656 7.885895 8.374833 8.740760 8.453090 39 H 9.261346 9.674490 9.915114 10.283285 10.167967 40 H 8.182101 8.328688 7.933799 7.997256 8.113907 41 H 5.817816 6.132935 5.871442 5.859840 5.799047 42 H 4.297551 5.239018 5.254828 4.244332 2.943743 43 H 4.685363 5.886948 6.292715 5.536930 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540729 1.475755 0.000000 26 C 6.092570 4.721805 3.032781 2.509038 1.399992 27 C 7.276745 5.973673 4.413965 3.780143 2.421841 28 C 7.447449 6.309038 5.213380 4.271899 2.796293 29 C 6.484770 5.518024 4.950558 3.764155 2.421229 30 C 5.125489 4.133100 3.767886 2.484989 1.399533 31 C 8.825625 7.727407 6.625286 5.707725 4.232133 32 H 6.319314 7.334498 9.050976 9.470195 10.900893 33 H 5.016712 6.466786 8.799936 8.614400 9.790475 34 H 2.972924 3.099940 4.335903 4.720479 6.054402 35 H 4.843387 5.226900 6.636006 6.188656 6.854066 36 H 1.085254 2.125794 4.475724 3.903573 4.936993 37 H 4.931703 3.482443 1.080043 2.209837 2.943458 38 H 6.288770 4.841726 2.741823 2.737996 2.161347 39 H 8.219630 6.866917 5.077289 4.655015 3.405061 40 H 6.945126 6.153841 5.890048 4.632145 3.404444 41 H 4.471613 3.735331 4.030228 2.674308 2.145395 42 H 2.759436 4.155589 6.491566 6.216414 7.363208 43 H 3.069481 4.100674 6.082472 6.126077 7.404659 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926454 13.246261 13.629290 12.750294 11.375255 33 H 11.061273 12.185215 12.180837 11.044570 9.796889 34 H 7.023977 8.288307 8.698379 7.945622 6.617064 35 H 8.030769 8.851973 8.650779 7.577676 6.605749 36 H 6.242939 7.309323 7.307122 6.231991 4.945344 37 H 2.926785 4.257242 5.286568 5.303306 4.303151 38 H 1.084572 2.132054 3.385496 3.870151 3.400207 39 H 2.147895 1.084064 2.155227 3.404499 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870288 3.394531 2.146827 1.083420 42 H 8.608560 9.725871 9.766366 8.692720 7.427717 43 H 8.476802 9.696860 9.971514 9.082785 7.770689 31 32 33 34 35 31 C 0.000000 32 H 15.040193 0.000000 33 H 13.469705 4.162744 0.000000 34 H 10.088047 5.528142 6.065072 0.000000 35 H 9.758354 8.079872 7.050444 4.189705 0.000000 36 H 8.624432 6.893204 4.890313 3.982100 5.083972 37 H 6.627251 9.743390 9.777968 5.035203 7.434723 38 H 4.584660 11.783573 11.266718 6.958223 8.471050 39 H 2.673483 14.059862 13.158235 9.092057 9.804545 40 H 2.675254 13.221541 11.231814 8.530879 7.677523 41 H 4.599849 10.745070 8.923144 6.177887 5.856009 42 H 11.072851 5.192956 2.573869 4.775420 6.225490 43 H 11.332185 4.806723 3.537318 4.764087 7.298527 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584409 2.284642 0.000000 39 H 8.301344 4.713437 2.456807 0.000000 40 H 6.560918 6.321026 4.954261 4.298536 0.000000 41 H 4.160434 4.771181 4.292827 4.954336 2.479759 42 H 2.499284 7.500281 8.826225 10.684097 8.967487 43 H 3.207734 6.965518 8.488079 10.552086 9.535202 41 42 43 41 H 0.000000 42 H 6.627365 0.000000 43 H 7.165536 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237880 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9881884257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9541049616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000030 -0.000031 0.000021 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001150 -0.000000294 0.000000347 2 9 -0.000000474 -0.000002094 0.000000032 3 9 -0.000001236 0.000000525 -0.000000073 4 8 0.000000796 0.000000265 -0.000000297 5 1 0.000000926 0.000000289 0.000000085 6 7 0.000000398 0.000000920 -0.000000355 7 7 0.000000869 0.000000922 0.000000344 8 7 0.000000052 0.000000845 -0.000000425 9 7 -0.000000134 0.000000095 0.000000112 10 7 -0.000000751 -0.000000778 -0.000000151 11 6 0.000000056 0.000001233 0.000000146 12 6 -0.000000265 0.000001599 0.000000454 13 6 0.000000104 0.000001147 0.000000111 14 6 0.000000959 0.000001656 0.000000091 15 6 -0.000001247 -0.000000759 -0.000000206 16 6 0.000000178 -0.000000665 -0.000000242 17 6 -0.000000289 -0.000000561 -0.000000138 18 6 -0.000001377 -0.000001994 -0.000000113 19 6 -0.000001405 0.000000267 -0.000000298 20 6 -0.000000378 -0.000000015 -0.000000045 21 6 0.000000077 0.000000334 0.000000661 22 6 0.000000676 -0.000000043 -0.000000193 23 6 0.000001088 -0.000000360 0.000000249 24 6 0.000000576 -0.000000228 -0.000000009 25 6 0.000000216 -0.000000302 0.000000174 26 6 0.000000720 -0.000000588 -0.000000075 27 6 0.000000355 -0.000000459 0.000000228 28 6 -0.000000249 -0.000000720 -0.000000234 29 6 -0.000000823 -0.000000384 0.000000097 30 6 -0.000000508 -0.000000522 -0.000000215 31 6 -0.000000649 -0.000000741 0.000000213 32 1 0.000000967 0.000000647 0.000000022 33 1 -0.000000741 0.000001783 -0.000000218 34 1 0.000000493 -0.000000897 0.000000151 35 1 -0.000001435 -0.000001399 -0.000000100 36 1 -0.000000341 0.000000855 -0.000000121 37 1 0.000001472 -0.000000790 0.000000253 38 1 0.000001277 -0.000000761 0.000000104 39 1 0.000000765 -0.000000877 0.000000182 40 1 -0.000001307 -0.000000290 -0.000000143 41 1 -0.000000778 -0.000000092 -0.000000167 42 1 -0.000000466 0.000001560 -0.000000180 43 1 0.000000686 0.000001671 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 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 0.000000608 RMS 0.000000154 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 7.37D-11 DEPred=-1.50D-11 R=-4.92D+00 Trust test=-4.92D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.19345006D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49850 0.50150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56008 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.540734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669602 5.269906 7.278509 2 9 0 -1.115083 8.032201 3.890007 3 9 0 3.891423 9.710668 3.949333 4 8 0 3.114492 5.648241 4.846607 5 1 0 3.310375 5.419891 3.916263 6 7 0 5.280750 7.424261 0.936301 7 7 0 4.419007 6.009525 2.463412 8 7 0 4.982837 7.078440 3.075634 9 7 0 2.048257 7.513484 8.466231 10 7 0 -0.476423 9.384241 15.405860 11 6 0 4.621217 6.267899 1.183401 12 6 0 5.485257 7.908088 2.148348 13 6 0 4.947663 7.189113 4.523454 14 6 0 3.542167 6.942815 5.040572 15 6 0 2.431932 8.037992 4.930434 16 6 0 1.069224 7.566257 4.581841 17 6 0 0.118722 8.445175 4.214013 18 6 0 0.358922 9.865674 4.401164 19 6 0 1.646241 10.254503 4.347289 20 6 0 2.669024 9.406413 4.438419 21 6 0 3.080910 7.565685 6.292475 22 6 0 2.302097 6.892494 7.351531 23 6 0 1.021411 5.485219 8.851900 24 6 0 1.322236 6.728940 9.333544 25 6 0 0.937318 7.281649 10.646633 26 6 0 0.398995 6.469723 11.652100 27 6 0 0.031701 7.005755 12.875771 28 6 0 0.204897 8.373585 13.114524 29 6 0 0.748771 9.193470 12.120315 30 6 0 1.110775 8.647282 10.898925 31 6 0 -0.171955 8.933133 14.382013 32 1 0 4.280295 5.596864 0.408709 33 1 0 5.976190 8.836678 2.397675 34 1 0 0.844818 6.509515 4.642434 35 1 0 -0.460521 10.489149 4.752898 36 1 0 3.714640 8.343849 6.705540 37 1 0 0.453348 4.697113 9.323799 38 1 0 0.273906 5.404861 11.488638 39 1 0 -0.383097 6.370477 13.650083 40 1 0 0.883646 10.252698 12.308023 41 1 0 1.533034 9.275191 10.123537 42 1 0 5.318227 8.173749 4.796091 43 1 0 5.597751 6.424130 4.956749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183308 0.000000 3 F 5.978316 5.280708 0.000000 4 O 2.853943 4.948500 4.232261 0.000000 5 H 3.744239 5.139020 4.330067 0.977780 0.000000 6 N 7.609549 7.071114 4.029422 4.810137 4.096346 7 N 5.593874 6.062388 4.023030 2.740786 1.920290 8 N 5.649113 6.225551 2.980463 2.944916 2.500914 9 N 2.566653 5.587272 5.350443 4.209236 5.165102 10 N 9.358794 11.612527 12.265262 11.762236 12.730544 11 C 6.845316 6.583586 4.476119 4.009149 3.147373 12 C 6.916485 6.827391 3.005519 4.243587 3.747900 13 C 4.692479 6.153774 2.793473 2.416450 2.485868 14 C 3.363552 4.919404 2.995628 1.377117 1.907117 15 C 3.709030 3.696463 2.427039 2.486729 2.941880 16 C 3.592450 2.338147 3.600468 2.816382 3.173742 17 C 4.677466 1.340821 3.988083 4.147005 4.407680 18 C 5.578358 2.407404 3.564652 5.057502 5.358283 19 C 5.782629 3.573884 2.344135 4.860321 5.131140 20 C 5.116214 4.063088 1.351309 3.806431 4.071405 21 C 2.869608 4.857555 3.278444 2.401718 3.209901 22 C 1.743036 4.995818 4.694998 2.912524 3.871208 23 C 1.715247 5.972613 7.080011 4.522161 5.440968 24 C 2.544133 6.105006 6.669419 4.951029 5.917198 25 C 3.990941 7.101244 7.712374 6.406903 7.375325 26 C 4.709809 8.061256 9.057229 7.373160 8.331953 27 C 6.084837 9.116614 10.094321 8.707119 9.671476 28 C 6.770322 9.324731 9.968901 9.178872 10.147724 29 C 6.299632 8.518243 8.769760 8.430427 9.386595 30 C 4.982607 7.379546 7.560399 7.045543 8.000741 31 C 8.201850 10.572765 11.223031 10.607319 11.575898 32 H 7.356410 6.867344 5.441564 4.588756 3.643488 33 H 7.422337 7.291117 2.741852 4.934847 4.592071 34 H 3.027505 2.593439 4.473206 2.436165 2.791698 35 H 6.177106 2.685075 4.493459 6.018628 6.373146 36 H 3.736254 5.599158 3.081578 3.328980 4.061160 37 H 2.447565 6.565735 8.114245 5.294485 6.158445 38 H 4.437496 8.159130 9.405718 7.228052 8.158507 39 H 6.783936 9.927548 11.114538 9.500313 10.454310 40 H 7.123339 8.932442 8.899900 9.047123 9.983320 41 H 4.914788 6.885815 6.623627 6.595587 7.520141 42 H 5.282724 6.498346 2.261612 3.352192 3.519844 43 H 4.706713 6.984695 3.837678 2.603979 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626929 6.153012 0.000000 10 N 15.695691 14.242926 13.680450 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426466 12 C 1.320973 2.200158 1.341864 7.203077 14.611033 13 C 3.610250 2.432011 1.452469 4.904820 12.355811 14 C 4.483246 2.877783 2.440267 3.780552 11.381952 15 C 4.944241 3.761561 3.296685 3.595021 10.954702 16 C 5.571990 4.258193 4.221728 4.006217 11.083929 17 C 6.199371 5.243039 5.179139 4.761566 11.246932 18 C 6.495396 5.925291 5.559343 4.991134 11.046851 19 C 5.731907 5.408980 4.778844 4.963918 11.294028 20 C 4.797381 4.301389 3.553923 4.493529 11.409606 21 C 5.792054 4.344406 3.768660 2.407138 9.950656 22 C 7.092977 5.399505 5.050172 1.301007 8.877004 23 C 9.195573 7.254747 7.183071 2.305865 7.771761 24 C 9.309511 7.570090 7.258346 1.376535 6.867229 25 C 10.638435 8.983629 8.586475 2.458066 5.391642 26 C 11.814018 10.040133 9.743609 3.736210 4.832338 27 C 13.049084 11.342758 10.980060 4.875278 3.509521 28 C 13.227797 11.695884 11.193097 5.073892 2.595351 29 C 12.196355 10.810362 10.208179 4.226505 3.511738 30 C 10.869146 9.437163 8.868935 2.842951 4.834746 31 C 14.587524 13.102576 12.563677 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577825 16.182866 33 H 2.148062 3.228302 2.130206 7.348936 14.530964 34 H 5.852322 4.215799 4.461136 4.132510 11.218782 35 H 7.544676 7.008465 6.638998 5.379349 10.710121 36 H 6.048344 4.892940 4.047938 2.562493 9.713032 37 H 10.054415 8.032048 8.076295 3.348298 7.734670 38 H 11.853197 9.949985 9.785374 4.090178 5.634100 39 H 13.958147 12.179167 11.879117 5.838688 3.489160 40 H 12.516016 11.288033 10.588498 4.859937 3.492936 41 H 10.093395 8.813112 8.148607 2.473000 5.652676 42 H 3.932062 3.306638 2.066921 4.959696 12.149505 43 H 4.155088 2.788919 2.084427 5.109017 12.443543 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615564 1.517726 0.000000 15 C 4.686838 4.132755 2.686099 1.563382 0.000000 16 C 5.084464 5.053719 3.897170 2.591247 1.483585 17 C 5.847871 5.775390 4.999211 3.828872 2.455606 18 C 6.439344 5.931832 5.313707 4.368638 2.813880 19 C 5.895225 5.007898 4.508551 3.878460 2.422868 20 C 4.925085 3.926903 3.180541 2.682216 1.473387 21 C 5.491760 4.803323 2.599232 1.472408 1.580949 22 C 6.619234 6.183611 3.883944 2.623135 2.681554 23 C 8.507471 8.410340 6.087213 4.796355 4.887139 24 C 8.804581 8.387381 6.040898 4.837711 4.725719 25 C 10.205467 9.659038 7.320161 6.190959 5.956582 26 C 11.289887 10.874753 8.486783 7.335915 7.195353 27 C 12.582512 12.067853 9.693374 8.585900 8.363911 28 C 12.895328 12.180144 9.884497 8.852863 8.488324 29 C 11.965403 11.114253 8.908447 7.936704 7.474125 30 C 10.600758 9.810968 7.582519 6.567890 6.143255 31 C 14.292702 13.517297 11.244700 10.247858 9.844484 32 H 1.080122 3.133693 4.462260 4.879607 5.460910 33 H 3.147863 1.079565 2.879457 4.061537 4.428829 34 H 5.126838 5.450701 4.160450 2.760789 2.222187 35 H 7.508949 6.985544 6.339663 5.355441 3.795521 36 H 5.968707 4.908459 2.759576 2.182833 2.211310 37 H 9.279254 9.333678 7.032228 5.738468 5.863269 38 H 11.217925 10.984778 8.575625 7.390832 7.389215 39 H 13.433981 13.003528 10.601063 9.479396 9.313286 40 H 12.393760 11.396974 9.300608 8.416586 7.856904 41 H 9.925054 9.005147 6.882757 5.942485 5.413594 42 H 4.143624 2.666274 1.086811 2.174709 2.892607 43 H 3.900793 3.178349 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723985 4.034381 3.615489 2.644892 22 C 3.105658 4.125768 4.617401 4.556173 3.865313 23 C 4.750412 5.575499 6.279836 6.589993 6.129374 24 C 4.831542 5.532043 5.924141 6.115334 5.739770 25 C 6.072900 6.588057 6.783629 7.001583 6.786410 26 C 7.186109 7.701045 8.006882 8.321084 8.112606 27 C 8.377344 8.780977 8.950149 9.268015 9.160107 28 C 8.614263 8.901216 8.841532 9.081835 9.078186 29 C 7.718750 7.966587 7.758165 7.896276 7.921126 30 C 6.409048 6.761144 6.653620 6.767113 6.688989 31 C 9.972575 10.183851 10.038367 10.283362 10.352306 32 H 5.621790 6.317587 7.038438 6.644114 5.774722 33 H 5.519317 6.145103 6.051983 4.955772 3.927668 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375912 4.345912 3.672904 2.713337 37 H 5.576509 6.345853 7.138296 7.554682 7.138184 38 H 7.280660 7.885922 8.374865 8.740778 8.453083 39 H 9.261325 9.674482 9.915115 10.283280 10.167946 40 H 8.182011 8.328581 7.933697 7.997177 8.113843 41 H 5.817729 6.132836 5.871351 5.859770 5.798988 42 H 4.297555 5.239021 5.254835 4.244342 2.943751 43 H 4.685356 5.886938 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721803 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319294 7.334487 9.050982 9.470184 10.900876 33 H 5.016725 6.466799 8.799951 8.614413 9.790488 34 H 2.972917 3.099926 4.335894 4.720443 6.054350 35 H 4.843415 5.226938 6.636058 6.188676 6.854060 36 H 1.085254 2.125797 4.475725 3.903579 4.937004 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288763 4.841722 2.741826 2.737994 2.161346 39 H 8.219627 6.866916 5.077291 4.655015 3.405061 40 H 6.945130 6.153844 5.890045 4.632145 3.404443 41 H 4.471618 3.735334 4.030225 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216422 7.363223 43 H 3.069495 4.100692 6.082486 6.126113 7.404711 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926450 13.246251 13.629262 12.750253 11.375216 33 H 11.061282 12.185225 12.180850 11.044588 9.796907 34 H 7.023942 8.288260 8.698308 7.945536 6.616983 35 H 8.030788 8.851971 8.650733 7.577599 6.605687 36 H 6.242940 7.309329 7.307137 6.232015 4.945368 37 H 2.926788 4.257243 5.286565 5.303301 4.303146 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608566 9.725883 9.766392 8.692756 7.427750 43 H 8.476842 9.696912 9.971586 9.082869 7.770766 31 32 33 34 35 31 C 0.000000 32 H 15.040161 0.000000 33 H 13.469719 4.162744 0.000000 34 H 10.087971 5.528098 6.065114 0.000000 35 H 9.758295 8.079713 7.050459 4.189701 0.000000 36 H 8.624449 6.893183 4.890316 3.982093 5.084004 37 H 6.627247 9.743403 9.777983 5.035199 7.434781 38 H 4.584661 11.783584 11.266722 6.958212 8.471102 39 H 2.673483 14.059861 13.158243 9.092021 9.804559 40 H 2.675253 13.221486 11.231835 8.530779 7.677410 41 H 4.599849 10.745018 8.923164 6.177790 5.855914 42 H 11.072880 5.192953 2.573866 4.775424 6.225502 43 H 11.332264 4.806738 3.537296 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584400 2.284652 0.000000 39 H 8.301345 4.713441 2.456809 0.000000 40 H 6.560949 6.321019 4.954261 4.298536 0.000000 41 H 4.160469 4.771174 4.292826 4.954337 2.479759 42 H 2.499284 7.500279 8.826217 10.684104 8.967534 43 H 3.207755 6.965528 8.488098 10.552131 9.535300 41 42 43 41 H 0.000000 42 H 6.627409 0.000000 43 H 7.165624 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237912 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9903428118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9562592715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000051 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2350 1842. 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 2013 739. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001112 -0.000000259 0.000000138 2 9 -0.000000188 -0.000001829 0.000000038 3 9 -0.000001036 0.000000660 -0.000000209 4 8 0.000000943 0.000000293 0.000000036 5 1 0.000001058 0.000000434 0.000000246 6 7 0.000000035 0.000001344 -0.000000049 7 7 0.000000747 0.000000734 0.000000006 8 7 0.000000396 0.000001358 0.000000052 9 7 0.000000103 0.000000052 0.000000086 10 7 -0.000000774 -0.000000840 -0.000000062 11 6 0.000000552 0.000000801 0.000000138 12 6 -0.000000407 0.000001414 -0.000000166 13 6 0.000000105 0.000001306 -0.000000146 14 6 0.000000257 0.000000695 0.000000043 15 6 -0.000000053 -0.000000077 -0.000000154 16 6 -0.000000164 -0.000000641 0.000000010 17 6 -0.000000576 -0.000001480 -0.000000010 18 6 -0.000001094 -0.000000860 -0.000000114 19 6 -0.000001485 -0.000000527 -0.000000161 20 6 -0.000001141 0.000000116 -0.000000033 21 6 -0.000000020 0.000000395 0.000000057 22 6 0.000000380 0.000000149 0.000000020 23 6 0.000001090 -0.000000431 0.000000105 24 6 0.000000494 -0.000000305 0.000000110 25 6 0.000000194 -0.000000421 0.000000008 26 6 0.000000683 -0.000000625 0.000000072 27 6 0.000000387 -0.000000823 0.000000055 28 6 -0.000000285 -0.000000652 -0.000000054 29 6 -0.000000684 -0.000000303 -0.000000180 30 6 -0.000000500 -0.000000291 -0.000000062 31 6 -0.000000601 -0.000000620 0.000000068 32 1 0.000000949 0.000000665 0.000000104 33 1 -0.000000719 0.000001645 -0.000000124 34 1 0.000000543 -0.000000812 0.000000033 35 1 -0.000001551 -0.000001521 -0.000000119 36 1 -0.000000412 0.000000810 -0.000000074 37 1 0.000001568 -0.000000697 0.000000228 38 1 0.000001201 -0.000000652 0.000000187 39 1 0.000000727 -0.000000884 0.000000125 40 1 -0.000001253 -0.000000308 -0.000000134 41 1 -0.000000802 -0.000000125 -0.000000073 42 1 -0.000000317 0.000001485 -0.000000063 43 1 0.000000536 0.000001627 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 RMS 0.000000683 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 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.32D-11 DEPred=-6.54D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.27493238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77797 0.22203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 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 0.000033 0.000004 NO Predicted change in Energy=-1.927513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669542 5.269933 7.278485 2 9 0 -1.115090 8.032197 3.889962 3 9 0 3.891408 9.710676 3.949318 4 8 0 3.114487 5.648249 4.846610 5 1 0 3.310391 5.419889 3.916273 6 7 0 5.280781 7.424239 0.936318 7 7 0 4.419055 6.009500 2.463436 8 7 0 4.982851 7.078438 3.075652 9 7 0 2.048240 7.513493 8.466227 10 7 0 -0.476354 9.384211 15.405899 11 6 0 4.621273 6.267863 1.183425 12 6 0 5.485261 7.908086 2.148361 13 6 0 4.947655 7.189128 4.523469 14 6 0 3.542154 6.942826 5.040571 15 6 0 2.431918 8.037997 4.930414 16 6 0 1.069213 7.566258 4.581809 17 6 0 0.118710 8.445174 4.213980 18 6 0 0.358904 9.865674 4.401139 19 6 0 1.646223 10.254505 4.347271 20 6 0 2.669009 9.406419 4.438401 21 6 0 3.080881 7.565700 6.292466 22 6 0 2.302063 6.892510 7.351519 23 6 0 1.021362 5.485240 8.851882 24 6 0 1.322211 6.728951 9.333536 25 6 0 0.937312 7.281652 10.646635 26 6 0 0.398999 6.469720 11.652102 27 6 0 0.031723 7.005744 12.875782 28 6 0 0.204930 8.373571 13.114544 29 6 0 0.748796 9.193462 12.120334 30 6 0 1.110781 8.647282 10.898936 31 6 0 -0.171902 8.933111 14.382043 32 1 0 4.280378 5.596810 0.408737 33 1 0 5.976169 8.836692 2.397682 34 1 0 0.844812 6.509515 4.642392 35 1 0 -0.460542 10.489144 4.752873 36 1 0 3.714603 8.343868 6.705535 37 1 0 0.453290 4.697139 9.323776 38 1 0 0.273903 5.404861 11.488633 39 1 0 -0.383068 6.370462 13.650095 40 1 0 0.883679 10.252688 12.308050 41 1 0 1.533034 9.275195 10.123547 42 1 0 5.318210 8.173769 4.796101 43 1 0 5.597743 6.424154 4.956782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183278 0.000000 3 F 5.978314 5.280704 0.000000 4 O 2.853945 4.948505 4.232264 0.000000 5 H 3.744241 5.139041 4.330073 0.977780 0.000000 6 N 7.609544 7.071124 4.029432 4.810130 4.096339 7 N 5.593878 6.062429 4.023054 2.740788 1.920290 8 N 5.649116 6.225564 2.980473 2.944914 2.500910 9 N 2.566653 5.587299 5.350454 4.209234 5.165103 10 N 9.358794 11.612610 12.265283 11.762233 12.730545 11 C 6.845315 6.583622 4.476140 4.009146 3.147369 12 C 6.916482 6.827387 3.005519 4.243581 3.747893 13 C 4.692488 6.153778 2.793478 2.416451 2.485866 14 C 3.363555 4.919406 2.995631 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486728 2.941885 16 C 3.592432 2.338148 3.600466 2.816384 3.173755 17 C 4.677438 1.340821 3.988081 4.147009 4.407699 18 C 5.578326 2.407405 3.564652 5.057504 5.358300 19 C 5.782605 3.573883 2.344135 4.860322 5.131153 20 C 5.116202 4.063087 1.351309 3.806432 4.071414 21 C 2.869609 4.857553 3.278449 2.401718 3.209903 22 C 1.743036 4.995818 4.695003 2.912523 3.871209 23 C 1.715247 5.972610 7.080014 4.522161 5.440970 24 C 2.544133 6.105030 6.669428 4.951028 5.917199 25 C 3.990941 7.101289 7.712386 6.406901 7.375326 26 C 4.709809 8.061303 9.057240 7.373155 8.331951 27 C 6.084836 9.116674 10.094335 8.707114 9.671474 28 C 6.770321 9.324800 9.968919 9.178869 10.147725 29 C 6.299632 8.518311 8.769780 8.430427 9.386599 30 C 4.982606 7.379603 7.560416 7.045544 8.000746 31 C 8.201850 10.572843 11.223050 10.607316 11.575899 32 H 7.356408 6.867396 5.441590 4.588754 3.643485 33 H 7.422333 7.291095 2.741833 4.934839 4.592062 34 H 3.027495 2.593440 4.473202 2.436166 2.791704 35 H 6.177066 2.685077 4.493459 6.018628 6.373162 36 H 3.736258 5.599154 3.081584 3.328980 4.061161 37 H 2.447566 6.565726 8.114247 5.294487 6.158448 38 H 4.437496 8.159167 9.405726 7.228045 8.158500 39 H 6.783936 9.927608 11.114551 9.500307 10.454306 40 H 7.123339 8.932517 8.899922 9.047124 9.983326 41 H 4.914788 6.885869 6.623646 6.595589 7.520149 42 H 5.282733 6.498344 2.261612 3.352193 3.519842 43 H 4.706728 6.984701 3.837681 2.603983 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626935 6.153009 0.000000 10 N 15.695695 14.242929 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426477 12 C 1.320973 2.200158 1.341864 7.203072 14.611026 13 C 3.610250 2.432011 1.452469 4.904810 12.355790 14 C 4.483244 2.877790 2.440268 3.780551 11.381950 15 C 4.944242 3.761581 3.296689 3.595036 10.954730 16 C 5.571990 4.258220 4.221734 4.006243 11.083982 17 C 6.199383 5.243079 5.179153 4.761588 11.246997 18 C 6.495418 5.925335 5.559360 4.991147 11.046909 19 C 5.731930 5.409020 4.778860 4.963926 11.294069 20 C 4.797393 4.301419 3.553935 4.493540 11.409636 21 C 5.792055 4.344415 3.768662 2.407137 9.950656 22 C 7.092975 5.399511 5.050172 1.301007 8.877004 23 C 9.195570 7.254750 7.183071 2.305865 7.771761 24 C 9.309510 7.570094 7.258343 1.376535 6.867229 25 C 10.638435 8.983632 8.586470 2.458066 5.391642 26 C 11.814014 10.040131 9.743600 3.736208 4.832338 27 C 13.049082 11.342757 10.980051 4.875277 3.509521 28 C 13.227800 11.695888 11.193090 5.073891 2.595351 29 C 12.196362 10.810370 10.208175 4.226505 3.511739 30 C 10.869153 9.437172 8.868933 2.842952 4.834747 31 C 14.587528 13.102579 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182885 33 H 2.148062 3.228302 2.130206 7.348927 14.530950 34 H 5.852309 4.215813 4.461134 4.132545 11.218843 35 H 7.544701 7.008509 6.639014 5.379357 10.710186 36 H 6.048347 4.892947 4.047940 2.562485 9.713020 37 H 10.054411 8.032051 8.076296 3.348298 7.734669 38 H 11.853189 9.949978 9.785362 4.090176 5.634100 39 H 13.958143 12.179163 11.879106 5.838686 3.489160 40 H 12.516026 11.288045 10.588496 4.859938 3.492937 41 H 10.093405 8.813126 8.148608 2.473002 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149483 43 H 4.155089 2.788910 2.084426 5.108996 12.443497 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615559 1.517726 0.000000 15 C 4.686852 4.132747 2.686097 1.563380 0.000000 16 C 5.084483 5.053710 3.897171 2.591248 1.483586 17 C 5.847907 5.775388 4.999215 3.828873 2.455606 18 C 6.439387 5.931837 5.313709 4.368637 2.813880 19 C 5.895266 5.007903 4.508552 3.878458 2.422866 20 C 4.925113 3.926902 3.180542 2.682216 1.473387 21 C 5.491766 4.803320 2.599232 1.472408 1.580950 22 C 6.619237 6.183607 3.883942 2.623135 2.681557 23 C 8.507472 8.410336 6.087213 4.796357 4.887140 24 C 8.804585 8.387377 6.040890 4.837710 4.725731 25 C 10.205473 9.659033 7.320148 6.190958 5.956600 26 C 11.289887 10.874744 8.486768 7.335911 7.195369 27 C 12.582514 12.067844 9.693356 8.585897 8.363931 28 C 12.895336 12.180137 9.884479 8.852860 8.488349 29 C 11.965416 11.114249 8.908431 7.936703 7.474152 30 C 10.600771 9.810965 7.582506 6.567890 6.143279 31 C 14.292711 13.517291 11.244680 10.247856 9.844511 32 H 1.080122 3.133693 4.462259 4.879613 5.460931 33 H 3.147863 1.079565 2.879458 4.061528 4.428810 34 H 5.126841 5.450684 4.160449 2.760790 2.222188 35 H 7.508995 6.985550 6.339663 5.355438 3.795519 36 H 5.968714 4.908459 2.759575 2.182834 2.211310 37 H 9.279255 9.333675 7.032231 5.738470 5.863269 38 H 11.217920 10.984766 8.575610 7.390826 7.389227 39 H 13.433980 13.003517 10.601043 9.479392 9.313304 40 H 12.393778 11.396973 9.300592 8.416586 7.856934 41 H 9.925072 9.005147 6.882746 5.942488 5.413620 42 H 4.143625 2.666274 1.086811 2.174709 2.892604 43 H 3.900788 3.178354 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723981 4.034372 3.615481 2.644890 22 C 3.105664 4.125766 4.617392 4.556165 3.865313 23 C 4.750416 5.575493 6.279822 6.589981 6.129371 24 C 4.831564 5.532060 5.924148 6.115338 5.739777 25 C 6.072933 6.588091 6.783653 7.001600 6.786426 26 C 7.186142 7.701080 8.006908 8.321101 8.112621 27 C 8.377384 8.781022 8.950186 9.268039 9.160126 28 C 8.614309 8.901270 8.841578 9.081867 9.078211 29 C 7.718797 7.966642 7.758212 7.896309 7.921153 30 C 6.409090 6.761190 6.653658 6.767139 6.689011 31 C 9.972625 10.183911 10.038420 10.283400 10.352333 32 H 5.621817 6.317636 7.038496 6.644167 5.774758 33 H 5.519295 6.145083 6.051967 4.955756 3.927650 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375906 4.345900 3.672892 2.713333 37 H 5.576509 6.345843 7.138278 7.554668 7.138179 38 H 7.280686 7.885948 8.374883 8.740788 8.453093 39 H 9.261364 9.674527 9.915151 10.283304 10.167964 40 H 8.182062 8.328641 7.933751 7.997217 8.113873 41 H 5.817771 6.132881 5.871388 5.859797 5.799012 42 H 4.297553 5.239019 5.254831 4.244337 2.943746 43 H 4.685359 5.886941 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950554 3.764155 2.421228 30 C 5.125492 4.133103 3.767882 2.484989 1.399533 31 C 8.825625 7.727407 6.625283 5.707724 4.232133 32 H 6.319303 7.334493 9.050985 9.470192 10.900887 33 H 5.016718 6.466791 8.799944 8.614404 9.790477 34 H 2.972924 3.099942 4.335910 4.720476 6.054394 35 H 4.843403 5.226923 6.636036 6.188678 6.854082 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219624 6.866915 5.077292 4.655015 3.405061 40 H 6.945131 6.153845 5.890044 4.632145 3.404443 41 H 4.471620 3.735336 4.030223 2.674308 2.145395 42 H 2.759438 4.155590 6.491567 6.216416 7.363212 43 H 3.069491 4.100686 6.082485 6.126096 7.404684 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926455 13.246259 13.629278 12.750274 11.375236 33 H 11.061269 12.185212 12.180838 11.044577 9.796897 34 H 7.023985 8.288309 8.698363 7.945591 6.617033 35 H 8.030812 8.852009 8.650783 7.577650 6.605725 36 H 6.242931 7.309318 7.307126 6.232004 4.945357 37 H 2.926789 4.257244 5.286564 5.303299 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608552 9.725866 9.766373 8.692739 7.427736 43 H 8.476811 9.696875 9.971547 9.082832 7.770735 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088029 5.528108 6.065088 0.000000 35 H 9.758354 8.079775 7.050444 4.189703 0.000000 36 H 8.624437 6.893192 4.890312 3.982099 5.083988 37 H 6.627246 9.743404 9.777978 5.035211 7.434754 38 H 4.584661 11.783581 11.266707 6.958248 8.471117 39 H 2.673483 14.059865 13.158228 9.092070 9.804596 40 H 2.675254 13.221513 11.231825 8.530837 7.677470 41 H 4.599849 10.745043 8.923157 6.177840 5.855951 42 H 11.072860 5.192954 2.573866 4.775422 6.225496 43 H 11.332220 4.806731 3.537306 4.764082 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584392 2.284657 0.000000 39 H 8.301334 4.713442 2.456809 0.000000 40 H 6.560937 6.321017 4.954261 4.298536 0.000000 41 H 4.160459 4.771171 4.292826 4.954337 2.479759 42 H 2.499285 7.500283 8.826204 10.684086 8.967516 43 H 3.207749 6.965530 8.488069 10.552093 9.535262 41 42 43 41 H 0.000000 42 H 6.627396 0.000000 43 H 7.165595 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237893 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890525302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549690227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000051 0.000027 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2111 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2500 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001322 -0.000000163 0.000000200 2 9 -0.000000237 -0.000001857 0.000000056 3 9 -0.000001272 0.000000685 -0.000000113 4 8 0.000000928 0.000000349 0.000000151 5 1 0.000001087 0.000000413 0.000000103 6 7 -0.000000028 0.000001230 0.000000140 7 7 0.000000587 0.000000860 0.000000061 8 7 0.000000328 0.000001186 -0.000000037 9 7 0.000000008 0.000000094 -0.000000221 10 7 -0.000000858 -0.000000752 -0.000000042 11 6 0.000000592 0.000001012 0.000000029 12 6 -0.000000176 0.000001389 -0.000000293 13 6 0.000000220 0.000001266 -0.000000003 14 6 0.000000279 0.000000497 0.000000130 15 6 -0.000000304 0.000000296 -0.000000151 16 6 0.000000072 -0.000000750 0.000000044 17 6 -0.000000641 -0.000001299 -0.000000026 18 6 -0.000001348 -0.000001220 -0.000000140 19 6 -0.000001087 -0.000000276 -0.000000181 20 6 -0.000000977 -0.000000047 -0.000000146 21 6 -0.000000040 0.000000415 0.000000057 22 6 0.000000474 0.000000073 0.000000069 23 6 0.000001149 -0.000000587 0.000000162 24 6 0.000000464 -0.000000273 0.000000062 25 6 0.000000246 -0.000000368 0.000000032 26 6 0.000000607 -0.000000644 0.000000241 27 6 0.000000394 -0.000000493 0.000000140 28 6 -0.000000380 -0.000000576 0.000000137 29 6 -0.000000840 -0.000000508 0.000000079 30 6 -0.000000450 -0.000000173 -0.000000008 31 6 -0.000000398 -0.000000923 -0.000000430 32 1 0.000000836 0.000000697 0.000000100 33 1 -0.000000670 0.000001598 -0.000000145 34 1 0.000000501 -0.000000820 0.000000130 35 1 -0.000001593 -0.000001446 -0.000000155 36 1 -0.000000438 0.000000732 -0.000000109 37 1 0.000001534 -0.000000730 0.000000241 38 1 0.000001227 -0.000000702 0.000000154 39 1 0.000000761 -0.000000854 0.000000051 40 1 -0.000001298 -0.000000339 -0.000000186 41 1 -0.000000800 -0.000000128 -0.000000103 42 1 -0.000000321 0.000001482 -0.000000095 43 1 0.000000539 0.000001656 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000100 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -3.41D-11 DEPred=-1.93D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.82340880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37116 0.62884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 -0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 -0.00000 0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 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D109 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000028 0.000004 NO Predicted change in Energy=-4.059732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669595 5.269913 7.278503 2 9 0 -1.115089 8.032196 3.890009 3 9 0 3.891412 9.710671 3.949319 4 8 0 3.114494 5.648244 4.846609 5 1 0 3.310385 5.419890 3.916268 6 7 0 5.280754 7.424253 0.936303 7 7 0 4.419025 6.009515 2.463419 8 7 0 4.982842 7.078441 3.075637 9 7 0 2.048254 7.513488 8.466229 10 7 0 -0.476414 9.384234 15.405866 11 6 0 4.621233 6.267885 1.183408 12 6 0 5.485254 7.908089 2.148347 13 6 0 4.947662 7.189121 4.523456 14 6 0 3.542165 6.942820 5.040571 15 6 0 2.431929 8.037994 4.930428 16 6 0 1.069221 7.566256 4.581837 17 6 0 0.118715 8.445172 4.214014 18 6 0 0.358913 9.865673 4.401166 19 6 0 1.646231 10.254502 4.347287 20 6 0 2.669017 9.406415 4.438412 21 6 0 3.080904 7.565691 6.292471 22 6 0 2.302092 6.892500 7.351527 23 6 0 1.021407 5.485223 8.851896 24 6 0 1.322233 6.728943 9.333541 25 6 0 0.937318 7.281649 10.646633 26 6 0 0.398982 6.469725 11.652094 27 6 0 0.031690 7.005755 12.875766 28 6 0 0.204903 8.373582 13.114527 29 6 0 0.748791 9.193465 12.120324 30 6 0 1.110792 8.647279 10.898933 31 6 0 -0.171947 8.933128 14.382017 32 1 0 4.280320 5.596842 0.408719 33 1 0 5.976177 8.836685 2.397670 34 1 0 0.844818 6.509514 4.642427 35 1 0 -0.460530 10.489145 4.752904 36 1 0 3.714632 8.343857 6.705537 37 1 0 0.453345 4.697117 9.323794 38 1 0 0.273879 5.404866 11.488626 39 1 0 -0.383119 6.370478 13.650073 40 1 0 0.883679 10.252691 12.308038 41 1 0 1.533061 9.275187 10.123549 42 1 0 5.318222 8.173760 4.796090 43 1 0 5.597751 6.424143 4.956757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183297 0.000000 3 F 5.978317 5.280706 0.000000 4 O 2.853940 4.948503 4.232262 0.000000 5 H 3.744236 5.139033 4.330068 0.977780 0.000000 6 N 7.609544 7.071123 4.029422 4.810134 4.096342 7 N 5.593872 6.062410 4.023037 2.740786 1.920289 8 N 5.649111 6.225561 2.980466 2.944915 2.500912 9 N 2.566653 5.587271 5.350451 4.209234 5.165102 10 N 9.358794 11.612531 12.265274 11.762234 12.730543 11 C 6.845312 6.583607 4.476123 4.009147 3.147371 12 C 6.916482 6.827394 3.005517 4.243585 3.747897 13 C 4.692479 6.153777 2.793476 2.416450 2.485866 14 C 3.363551 4.919405 2.995631 1.377117 1.907117 15 C 3.709027 3.696464 2.427039 2.486730 2.941883 16 C 3.592444 2.338148 3.600467 2.816384 3.173750 17 C 4.677456 1.340821 3.988082 4.147008 4.407691 18 C 5.578348 2.407405 3.564652 5.057504 5.358293 19 C 5.782621 3.573883 2.344135 4.860322 5.131147 20 C 5.116211 4.063088 1.351309 3.806432 4.071410 21 C 2.869608 4.857552 3.278449 2.401718 3.209902 22 C 1.743036 4.995813 4.695003 2.912522 3.871207 23 C 1.715247 5.972605 7.080015 4.522158 5.440966 24 C 2.544133 6.105003 6.669426 4.951027 5.917197 25 C 3.990941 7.101244 7.712382 6.406901 7.375324 26 C 4.709809 8.061246 9.057237 7.373158 8.331952 27 C 6.084837 9.116606 10.094330 8.707116 9.671474 28 C 6.770322 9.324733 9.968912 9.178870 10.147723 29 C 6.299633 8.518255 8.769772 8.430425 9.386595 30 C 4.982607 7.379559 7.560409 7.045541 8.000741 31 C 8.201850 10.572768 11.223042 10.607317 11.575897 32 H 7.356405 6.867370 5.441570 4.588754 3.643486 33 H 7.422334 7.291113 2.741844 4.934844 4.592067 34 H 3.027502 2.593440 4.473203 2.436166 2.791704 35 H 6.177092 2.685076 4.493459 6.018629 6.373156 36 H 3.736255 5.599155 3.081586 3.328980 4.061161 37 H 2.447565 6.565726 8.114248 5.294482 6.158442 38 H 4.437496 8.159110 9.405725 7.228051 8.158505 39 H 6.783936 9.927534 11.114546 9.500310 10.454308 40 H 7.123340 8.932463 8.899913 9.047121 9.983320 41 H 4.914789 6.885837 6.623639 6.595585 7.520142 42 H 5.282725 6.498347 2.261615 3.352193 3.519843 43 H 4.706714 6.984698 3.837681 2.603981 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626931 6.153012 0.000000 10 N 15.695693 14.242927 13.680450 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426469 12 C 1.320973 2.200158 1.341864 7.203076 14.611033 13 C 3.610250 2.432011 1.452469 4.904818 12.355807 14 C 4.483245 2.877785 2.440268 3.780551 11.381952 15 C 4.944241 3.761570 3.296688 3.595024 10.954708 16 C 5.571992 4.258206 4.221733 4.006220 11.083936 17 C 6.199380 5.243059 5.179149 4.761564 11.246936 18 C 6.495409 5.925312 5.559353 4.991131 11.046854 19 C 5.731918 5.408997 4.778852 4.963916 11.294032 20 C 4.797386 4.301401 3.553928 4.493532 11.409613 21 C 5.792054 4.344409 3.768661 2.407138 9.950657 22 C 7.092975 5.399506 5.050171 1.301007 8.877004 23 C 9.195569 7.254745 7.183069 2.305865 7.771762 24 C 9.309509 7.570090 7.258345 1.376535 6.867229 25 C 10.638434 8.983629 8.586474 2.458066 5.391642 26 C 11.814017 10.040133 9.743609 3.736211 4.832337 27 C 13.049084 11.342758 10.980060 4.875278 3.509521 28 C 13.227798 11.695885 11.193096 5.073892 2.595351 29 C 12.196357 10.810363 10.208177 4.226504 3.511739 30 C 10.869148 9.437165 8.868933 2.842950 4.834747 31 C 14.587526 13.102577 12.563676 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182870 33 H 2.148062 3.228302 2.130206 7.348934 14.530964 34 H 5.852319 4.215807 4.461138 4.132516 11.218792 35 H 7.544690 7.008486 6.639008 5.379342 10.710120 36 H 6.048345 4.892942 4.047939 2.562492 9.713031 37 H 10.054410 8.032045 8.076293 3.348298 7.734670 38 H 11.853196 9.949984 9.785375 4.090181 5.634099 39 H 13.958147 12.179167 11.879118 5.838689 3.489160 40 H 12.516018 11.288035 10.588496 4.859935 3.492937 41 H 10.093397 8.813114 8.148604 2.472998 5.652677 42 H 3.932063 3.306639 2.066921 4.959695 12.149502 43 H 4.155089 2.788915 2.084426 5.109011 12.443532 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615563 1.517726 0.000000 15 C 4.686843 4.132752 2.686098 1.563381 0.000000 16 C 5.084474 5.053718 3.897171 2.591248 1.483586 17 C 5.847890 5.775394 4.999214 3.828873 2.455606 18 C 6.439365 5.931838 5.313709 4.368638 2.813881 19 C 5.895243 5.007903 4.508552 3.878459 2.422867 20 C 4.925096 3.926903 3.180542 2.682216 1.473387 21 C 5.491762 4.803322 2.599232 1.472408 1.580949 22 C 6.619234 6.183609 3.883943 2.623135 2.681555 23 C 8.507468 8.410337 6.087211 4.796354 4.887138 24 C 8.804581 8.387380 6.040895 4.837710 4.725722 25 C 10.205468 9.659037 7.320158 6.190958 5.956586 26 C 11.289886 10.874753 8.486783 7.335915 7.195354 27 C 12.582511 12.067853 9.693373 8.585900 8.363914 28 C 12.895330 12.180143 9.884493 8.852862 8.488329 29 C 11.965407 11.114252 8.908440 7.936702 7.474133 30 C 10.600761 9.810967 7.582513 6.567889 6.143263 31 C 14.292704 13.517297 11.244696 10.247858 9.844490 32 H 1.080122 3.133693 4.462259 4.879609 5.460918 33 H 3.147863 1.079564 2.879458 4.061535 4.428822 34 H 5.126842 5.450696 4.160450 2.760789 2.222188 35 H 7.508972 6.985550 6.339664 5.355440 3.795520 36 H 5.968710 4.908460 2.759575 2.182834 2.211310 37 H 9.279250 9.333675 7.032227 5.738466 5.863268 38 H 11.217923 10.984778 8.575629 7.390833 7.389215 39 H 13.433979 13.003528 10.601063 9.479397 9.313287 40 H 12.393765 11.396973 9.300599 8.416584 7.856914 41 H 9.925059 9.005145 6.882747 5.942483 5.413605 42 H 4.143624 2.666275 1.086811 2.174710 2.892606 43 H 3.900791 3.178352 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640671 3.723981 4.034376 3.615485 2.644892 22 C 3.105657 4.125763 4.617394 4.556168 3.865313 23 C 4.750410 5.575491 6.279827 6.589987 6.129373 24 C 4.831543 5.532040 5.924136 6.115331 5.739772 25 C 6.072903 6.588056 6.783626 7.001583 6.786414 26 C 7.186107 7.701037 8.006873 8.321079 8.112608 27 C 8.377344 8.780971 8.950142 9.268012 9.160110 28 C 8.614268 8.901219 8.841533 9.081838 9.078192 29 C 7.718761 7.966598 7.758174 7.896283 7.921135 30 C 6.409059 6.761154 6.653629 6.767120 6.688997 31 C 9.972581 10.183854 10.038368 10.283366 10.352312 32 H 5.621803 6.317611 7.038465 6.644136 5.774736 33 H 5.519311 6.145099 6.051981 4.955769 3.927662 34 H 1.082004 2.111288 3.399723 3.841134 3.429485 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480369 4.375908 4.345906 3.672899 2.713337 37 H 5.576506 6.345845 7.138288 7.554676 7.138183 38 H 7.280654 7.885907 8.374850 8.740769 8.453082 39 H 9.261322 9.674472 9.915103 10.283274 10.167947 40 H 8.182026 8.328597 7.933712 7.997190 8.113855 41 H 5.817746 6.132855 5.871368 5.859784 5.799000 42 H 4.297555 5.239022 5.254834 4.244341 2.943750 43 H 4.685358 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721804 3.032782 2.509038 1.399992 27 C 7.276744 5.973673 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213379 4.271899 2.796292 29 C 6.484771 5.518025 4.950556 3.764155 2.421228 30 C 5.125491 4.133101 3.767884 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319297 7.334487 9.050979 9.470184 10.900877 33 H 5.016723 6.466797 8.799948 8.614411 9.790486 34 H 2.972918 3.099928 4.335895 4.720448 6.054357 35 H 4.843408 5.226928 6.636046 6.188667 6.854053 36 H 1.085254 2.125796 4.475724 3.903579 4.937002 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288766 4.841724 2.741824 2.737995 2.161347 39 H 8.219628 6.866916 5.077290 4.655015 3.405061 40 H 6.945129 6.153843 5.890046 4.632145 3.404443 41 H 4.471616 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216421 7.363222 43 H 3.069492 4.100689 6.082483 6.126107 7.404703 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246251 13.629265 12.750258 11.375221 33 H 11.061282 12.185226 12.180849 11.044585 9.796903 34 H 7.023944 8.288263 8.698317 7.945550 6.616997 35 H 8.030773 8.851958 8.650731 7.577606 6.605694 36 H 6.242942 7.309330 7.307136 6.232011 4.945363 37 H 2.926786 4.257242 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608568 9.725884 9.766389 8.692750 7.427744 43 H 8.476839 9.696907 9.971576 9.082854 7.770752 31 32 33 34 35 31 C 0.000000 32 H 15.040165 0.000000 33 H 13.469718 4.162744 0.000000 34 H 10.087980 5.528103 6.065106 0.000000 35 H 9.758293 8.079742 7.050458 4.189702 0.000000 36 H 8.624447 6.893186 4.890315 3.982095 5.083996 37 H 6.627248 9.743398 9.777980 5.035199 7.434769 38 H 4.584660 11.783580 11.266724 6.958208 8.471080 39 H 2.673483 14.059859 13.158244 9.092021 9.804541 40 H 2.675253 13.221494 11.231830 8.530797 7.677425 41 H 4.599849 10.745026 8.923159 6.177810 5.855931 42 H 11.072877 5.192954 2.573867 4.775424 6.225500 43 H 11.332253 4.806735 3.537301 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584405 2.284648 0.000000 39 H 8.301347 4.713439 2.456808 0.000000 40 H 6.560942 6.321021 4.954261 4.298536 0.000000 41 H 4.160461 4.771177 4.292827 4.954337 2.479759 42 H 2.499285 7.500279 8.826223 10.684107 8.967525 43 H 3.207752 6.965525 8.488100 10.552129 9.535282 41 42 43 41 H 0.000000 42 H 6.627398 0.000000 43 H 7.165605 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237908 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9901589643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9560754330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000050 -0.000029 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2740 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001118 -0.000000263 0.000000180 2 9 -0.000000384 -0.000001945 0.000000001 3 9 -0.000001037 0.000000701 -0.000000188 4 8 0.000000933 0.000000361 0.000000030 5 1 0.000001040 0.000000367 0.000000116 6 7 0.000000070 0.000001157 -0.000000149 7 7 0.000000776 0.000000817 0.000000053 8 7 0.000000267 0.000001205 -0.000000023 9 7 0.000000037 0.000000027 0.000000199 10 7 -0.000000754 -0.000000804 -0.000000043 11 6 0.000000505 0.000000891 0.000000101 12 6 -0.000000359 0.000001488 0.000000015 13 6 0.000000054 0.000001232 -0.000000014 14 6 0.000000420 0.000001003 0.000000016 15 6 -0.000000507 -0.000000411 -0.000000214 16 6 0.000000001 -0.000000642 -0.000000020 17 6 -0.000000274 -0.000001092 -0.000000009 18 6 -0.000001276 -0.000001274 -0.000000079 19 6 -0.000001586 -0.000000137 -0.000000199 20 6 -0.000000854 -0.000000074 0.000000013 21 6 0.000000017 0.000000384 0.000000113 22 6 0.000000436 0.000000041 -0.000000049 23 6 0.000001093 -0.000000380 0.000000148 24 6 0.000000510 -0.000000245 0.000000082 25 6 0.000000203 -0.000000385 0.000000063 26 6 0.000000697 -0.000000581 -0.000000019 27 6 0.000000411 -0.000000703 0.000000116 28 6 -0.000000262 -0.000000623 -0.000000077 29 6 -0.000000745 -0.000000356 -0.000000092 30 6 -0.000000515 -0.000000385 -0.000000075 31 6 -0.000000606 -0.000000712 0.000000000 32 1 0.000000963 0.000000673 0.000000100 33 1 -0.000000723 0.000001697 -0.000000151 34 1 0.000000532 -0.000000796 0.000000082 35 1 -0.000001465 -0.000001506 -0.000000156 36 1 -0.000000365 0.000000840 -0.000000067 37 1 0.000001520 -0.000000731 0.000000222 38 1 0.000001239 -0.000000685 0.000000181 39 1 0.000000770 -0.000000892 0.000000160 40 1 -0.000001299 -0.000000311 -0.000000150 41 1 -0.000000838 -0.000000105 -0.000000113 42 1 -0.000000359 0.000001509 -0.000000105 43 1 0.000000592 0.000001645 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000069 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.32D-11 DEPred=-4.06D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.47847395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43907 0.56093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53379 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.780882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669584 5.269908 7.278509 2 9 0 -1.115069 8.032215 3.889970 3 9 0 3.891447 9.710663 3.949361 4 8 0 3.114481 5.648239 4.846607 5 1 0 3.310359 5.419892 3.916262 6 7 0 5.280750 7.424267 0.936308 7 7 0 4.418991 6.009531 2.463410 8 7 0 4.982834 7.078435 3.075639 9 7 0 2.048253 7.513483 8.466233 10 7 0 -0.476416 9.384236 15.405868 11 6 0 4.621201 6.267912 1.183401 12 6 0 5.485263 7.908084 2.148358 13 6 0 4.947662 7.189100 4.523459 14 6 0 3.542164 6.942811 5.040575 15 6 0 2.431934 8.037991 4.930433 16 6 0 1.069228 7.566263 4.581829 17 6 0 0.118734 8.445184 4.213988 18 6 0 0.358939 9.865682 4.401139 19 6 0 1.646261 10.254508 4.347279 20 6 0 2.669038 9.406412 4.438424 21 6 0 3.080905 7.565680 6.292478 22 6 0 2.302089 6.892492 7.351532 23 6 0 1.021396 5.485222 8.851902 24 6 0 1.322229 6.728941 9.333546 25 6 0 0.937316 7.281649 10.646637 26 6 0 0.399039 6.469713 11.652120 27 6 0 0.031747 7.005744 12.875793 28 6 0 0.204899 8.373582 13.114530 29 6 0 0.748729 9.193477 12.120304 30 6 0 1.110731 8.647290 10.898913 31 6 0 -0.171950 8.933129 14.382020 32 1 0 4.280272 5.596886 0.408704 33 1 0 5.976206 8.836667 2.397691 34 1 0 0.844815 6.509522 4.642423 35 1 0 -0.460506 10.489162 4.752860 36 1 0 3.714637 8.343843 6.705544 37 1 0 0.453327 4.697121 9.323800 38 1 0 0.273989 5.404845 11.488671 39 1 0 -0.383014 6.370459 13.650118 40 1 0 0.883570 10.252712 12.308001 41 1 0 1.532957 9.275206 10.123512 42 1 0 5.318235 8.173731 4.796102 43 1 0 5.597744 6.424109 4.956749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183322 0.000000 3 F 5.978311 5.280712 0.000000 4 O 2.853946 4.948494 4.232259 0.000000 5 H 3.744241 5.139001 4.330066 0.977780 0.000000 6 N 7.609553 7.071084 4.029423 4.810139 4.096350 7 N 5.593877 6.062355 4.023025 2.740786 1.920291 8 N 5.649116 6.225532 2.980459 2.944916 2.500917 9 N 2.566653 5.587295 5.350430 4.209236 5.165101 10 N 9.358792 11.612569 12.265250 11.762237 12.730544 11 C 6.845319 6.583546 4.476115 4.009150 3.147376 12 C 6.916489 6.827371 3.005520 4.243589 3.747904 13 C 4.692482 6.153768 2.793467 2.416449 2.485870 14 C 3.363555 4.919402 2.995622 1.377117 1.907117 15 C 3.709032 3.696462 2.427037 2.486727 2.941873 16 C 3.592458 2.338147 3.600470 2.816378 3.173729 17 C 4.677478 1.340821 3.988085 4.147000 4.407664 18 C 5.578368 2.407404 3.564653 5.057498 5.358268 19 C 5.782637 3.573886 2.344135 4.860321 5.131132 20 C 5.116215 4.063088 1.351308 3.806429 4.071399 21 C 2.869609 4.857561 3.278434 2.401718 3.209900 22 C 1.743036 4.995833 4.694988 2.912524 3.871207 23 C 1.715247 5.972639 7.080003 4.522164 5.440971 24 C 2.544132 6.105036 6.669408 4.951030 5.917198 25 C 3.990941 7.101280 7.712361 6.406904 7.375325 26 C 4.709808 8.061322 9.057216 7.373158 8.331951 27 C 6.084836 9.116679 10.094308 8.707117 9.671475 28 C 6.770320 9.324770 9.968889 9.178873 10.147724 29 C 6.299631 8.518255 8.769747 8.430430 9.386597 30 C 4.982605 7.379552 7.560385 7.045547 8.000743 31 C 8.201848 10.572806 11.223018 10.607320 11.575898 32 H 7.356414 6.867295 5.441561 4.588757 3.643490 33 H 7.422341 7.291106 2.741855 4.934849 4.592075 34 H 3.027513 2.593439 4.473209 2.436162 2.791685 35 H 6.177118 2.685074 4.493458 6.018626 6.373132 36 H 3.736255 5.599163 3.081559 3.328981 4.061161 37 H 2.447566 6.565761 8.114238 5.294490 6.158449 38 H 4.437495 8.159216 9.405704 7.228046 8.158502 39 H 6.783936 9.927630 11.114526 9.500310 10.454308 40 H 7.123338 8.932436 8.899888 9.047128 9.983323 41 H 4.914787 6.885791 6.623613 6.595592 7.520144 42 H 5.282725 6.498346 2.261604 3.352192 3.519846 43 H 4.706717 6.984689 3.837671 2.603977 2.706141 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354732 0.000000 9 N 8.194923 6.626927 6.153011 0.000000 10 N 15.695688 14.242924 13.680449 7.617887 0.000000 11 C 1.353964 1.321390 2.090045 7.823756 15.426463 12 C 1.320973 2.200158 1.341864 7.203075 14.611030 13 C 3.610250 2.432011 1.452470 4.904821 12.355811 14 C 4.483246 2.877780 2.440266 3.780551 11.381952 15 C 4.944234 3.761549 3.296680 3.595024 10.954707 16 C 5.571975 4.258171 4.221717 4.006229 11.083947 17 C 6.199344 5.243008 5.179122 4.761586 11.246965 18 C 6.495366 5.925261 5.559325 4.991154 11.046886 19 C 5.731885 5.408958 4.778831 4.963930 11.294048 20 C 4.797369 4.301374 3.553915 4.493529 11.409611 21 C 5.792052 4.344403 3.768659 2.407137 9.950657 22 C 7.092976 5.399503 5.050172 1.301007 8.877005 23 C 9.195576 7.254749 7.183073 2.305865 7.771759 24 C 9.309510 7.570090 7.258345 1.376535 6.867228 25 C 10.638433 8.983627 8.586474 2.458066 5.391641 26 C 11.814013 10.040129 9.743601 3.736206 4.832338 27 C 13.049080 11.342754 10.980053 4.875275 3.509521 28 C 13.227794 11.695882 11.193096 5.073892 2.595351 29 C 12.196355 10.810363 10.208184 4.226509 3.511738 30 C 10.869146 9.437165 8.868941 2.842956 4.834746 31 C 14.587521 13.102574 12.563676 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577822 16.182862 33 H 2.148063 3.228302 2.130207 7.348935 14.530961 34 H 5.852313 4.215782 4.461129 4.132520 11.218796 35 H 7.544645 7.008435 6.638981 5.379375 10.710168 36 H 6.048340 4.892937 4.047937 2.562491 9.713031 37 H 10.054420 8.032052 8.076299 3.348298 7.734664 38 H 11.853189 9.949976 9.785358 4.090170 5.634102 39 H 13.958142 12.179162 11.879107 5.838684 3.489160 40 H 12.516017 11.288036 10.588508 4.859943 3.492935 41 H 10.093397 8.813115 8.148618 2.473009 5.652676 42 H 3.932062 3.306638 2.066920 4.959695 12.149504 43 H 4.155087 2.788921 2.084427 5.109021 12.443547 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539105 0.000000 14 C 4.061724 3.615564 1.517726 0.000000 15 C 4.686825 4.132751 2.686099 1.563382 0.000000 16 C 5.084441 5.053710 3.897167 2.591246 1.483584 17 C 5.847836 5.775373 4.999206 3.828870 2.455605 18 C 6.439307 5.931813 5.313702 4.368636 2.813879 19 C 5.895197 5.007883 4.508549 3.878460 2.422870 20 C 4.925069 3.926896 3.180539 2.682213 1.473386 21 C 5.491756 4.803322 2.599234 1.472408 1.580951 22 C 6.619232 6.183611 3.883945 2.623135 2.681557 23 C 8.507473 8.410342 6.087214 4.796357 4.887142 24 C 8.804580 8.387380 6.040898 4.837711 4.725723 25 C 10.205465 9.659036 7.320161 6.190959 5.956586 26 C 11.289883 10.874745 8.486772 7.335910 7.195362 27 C 12.582508 12.067846 9.693365 8.585897 8.363921 28 C 12.895325 12.180141 9.884497 8.852863 8.488329 29 C 11.965401 11.114256 8.908458 7.936708 7.474126 30 C 10.600756 9.810972 7.582531 6.567895 6.143254 31 C 14.292699 13.517295 11.244701 10.247859 9.844490 32 H 1.080122 3.133693 4.462260 4.879605 5.460896 33 H 3.147863 1.079565 2.879456 4.061538 4.428830 34 H 5.126822 5.450696 4.160448 2.760789 2.222187 35 H 7.508910 6.985525 6.339661 5.355441 3.795521 36 H 5.968703 4.908457 2.759579 2.182833 2.211309 37 H 9.279259 9.333682 7.032231 5.738471 5.863273 38 H 11.217920 10.984763 8.575603 7.390821 7.389226 39 H 13.433977 13.003517 10.601047 9.479391 9.313297 40 H 12.393758 11.396982 9.300626 8.416593 7.856903 41 H 9.925053 9.005156 6.882779 5.942494 5.413588 42 H 4.143623 2.666273 1.086811 2.174709 2.892611 43 H 3.900794 3.178348 1.093416 2.121671 3.553542 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452769 0.000000 19 C 2.759464 2.371657 1.345840 0.000000 20 C 2.442561 2.734663 2.355605 1.331784 0.000000 21 C 2.640676 3.723991 4.034387 3.615495 2.644891 22 C 3.105668 4.125781 4.617414 4.556182 3.865313 23 C 4.750425 5.575519 6.279854 6.590005 6.129375 24 C 4.831556 5.532067 5.924164 6.115348 5.739771 25 C 6.072916 6.588085 6.783657 7.001600 6.786413 26 C 7.186139 7.701095 8.006931 8.321114 8.112614 27 C 8.377374 8.781026 8.950199 9.268045 9.160115 28 C 8.614280 8.901247 8.841565 9.081855 9.078190 29 C 7.718753 7.966597 7.758177 7.896282 7.921124 30 C 6.409048 6.761149 6.653627 6.767116 6.688984 31 C 9.972593 10.183883 10.038401 10.283383 10.352310 32 H 5.621763 6.317545 7.038395 6.644082 5.774704 33 H 5.519313 6.145093 6.051972 4.955764 3.927666 34 H 1.082004 2.111288 3.399721 3.841139 3.429486 35 H 3.303434 2.191745 1.088083 2.158245 3.326449 36 H 3.480372 4.375916 4.345916 3.672906 2.713331 37 H 5.576522 6.345873 7.138314 7.554694 7.138186 38 H 7.280701 7.885986 8.374926 8.740814 8.453093 39 H 9.261363 9.674544 9.915176 10.283318 10.167958 40 H 8.182006 8.328576 7.933694 7.997174 8.113838 41 H 5.817714 6.132817 5.871332 5.859756 5.798977 42 H 4.297556 5.239021 5.254837 4.244345 2.943752 43 H 4.685354 5.886933 6.292711 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796291 29 C 6.484777 5.518029 4.950551 3.764155 2.421228 30 C 5.125497 4.133106 3.767879 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232132 32 H 6.319289 7.334484 9.050985 9.470183 10.900874 33 H 5.016726 6.466800 8.799952 8.614412 9.790486 34 H 2.972919 3.099933 4.335906 4.720456 6.054364 35 H 4.843425 5.226955 6.636082 6.188707 6.854097 36 H 1.085254 2.125796 4.475724 3.903577 4.937001 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288753 4.841715 2.741830 2.737992 2.161346 39 H 8.219621 6.866913 5.077292 4.655015 3.405061 40 H 6.945138 6.153849 5.890040 4.632145 3.404443 41 H 4.471628 3.735340 4.030219 2.674308 2.145395 42 H 2.759440 4.155591 6.491565 6.216420 7.363221 43 H 3.069500 4.100696 6.082490 6.126116 7.404714 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246250 13.629259 12.750248 11.375212 33 H 11.061271 12.185216 12.180848 11.044593 9.796912 34 H 7.023970 8.288286 8.698322 7.945536 6.616981 35 H 8.030852 8.852036 8.650778 7.577617 6.605698 36 H 6.242929 7.309320 7.307136 6.232023 4.945376 37 H 2.926791 4.257244 5.286560 5.303293 4.303138 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608551 9.725870 9.766390 8.692767 7.427762 43 H 8.476827 9.696900 9.971589 9.082888 7.770787 31 32 33 34 35 31 C 0.000000 32 H 15.040158 0.000000 33 H 13.469717 4.162744 0.000000 34 H 10.087985 5.528077 6.065113 0.000000 35 H 9.758341 8.079667 7.050448 4.189700 0.000000 36 H 8.624448 6.893178 4.890314 3.982094 5.084013 37 H 6.627242 9.743409 9.777986 5.035211 7.434804 38 H 4.584662 11.783584 11.266703 6.958251 8.471181 39 H 2.673482 14.059862 13.158229 9.092056 9.804638 40 H 2.675253 13.221481 11.231846 8.530771 7.677408 41 H 4.599849 10.745012 8.923178 6.177774 5.855894 42 H 11.072879 5.192952 2.573865 4.775425 6.225506 43 H 11.332267 4.806740 3.537294 4.764077 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584380 2.284667 0.000000 39 H 8.301331 4.713445 2.456811 0.000000 40 H 6.560963 6.321009 4.954261 4.298536 0.000000 41 H 4.160489 4.771164 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826190 10.684084 8.967555 43 H 3.207765 6.965532 8.488066 10.552110 9.535331 41 42 43 41 H 0.000000 42 H 6.627434 0.000000 43 H 7.165660 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237912 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9902430734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9561595220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000030 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 926 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2428 2003. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001201 -0.000000231 0.000000041 2 9 -0.000000122 -0.000001740 0.000000025 3 9 -0.000001005 0.000000809 -0.000000258 4 8 0.000001058 0.000000414 0.000000367 5 1 0.000001173 0.000000481 0.000000176 6 7 -0.000000294 0.000001410 0.000000112 7 7 0.000000671 0.000000825 -0.000000147 8 7 0.000000359 0.000001445 0.000000355 9 7 0.000000194 0.000000022 -0.000000009 10 7 -0.000000806 -0.000000842 -0.000000025 11 6 0.000000898 0.000000666 -0.000000028 12 6 -0.000000275 0.000001300 -0.000000441 13 6 0.000000155 0.000001365 -0.000000132 14 6 -0.000000101 -0.000000028 -0.000000051 15 6 0.000000429 0.000000430 0.000000061 16 6 -0.000000161 -0.000000746 0.000000193 17 6 -0.000000651 -0.000001637 0.000000051 18 6 -0.000001001 -0.000000426 -0.000000109 19 6 -0.000001580 -0.000000972 -0.000000070 20 6 -0.000001464 0.000000192 -0.000000128 21 6 -0.000000049 0.000000511 -0.000000499 22 6 0.000000177 0.000000228 0.000000207 23 6 0.000001137 -0.000000574 0.000000101 24 6 0.000000431 -0.000000287 0.000000109 25 6 0.000000217 -0.000000484 -0.000000047 26 6 0.000000621 -0.000000642 0.000000216 27 6 0.000000435 -0.000000973 -0.000000070 28 6 -0.000000339 -0.000000507 0.000000140 29 6 -0.000000655 -0.000000357 -0.000000250 30 6 -0.000000455 -0.000000100 0.000000053 31 6 -0.000000520 -0.000000665 -0.000000162 32 1 0.000000903 0.000000685 0.000000155 33 1 -0.000000686 0.000001622 -0.000000086 34 1 0.000000537 -0.000000791 0.000000050 35 1 -0.000001574 -0.000001591 -0.000000184 36 1 -0.000000449 0.000000731 -0.000000048 37 1 0.000001589 -0.000000663 0.000000187 38 1 0.000001150 -0.000000589 0.000000227 39 1 0.000000714 -0.000000882 0.000000087 40 1 -0.000001257 -0.000000324 -0.000000152 41 1 -0.000000835 -0.000000139 -0.000000042 42 1 -0.000000245 0.000001424 -0.000000037 43 1 0.000000475 0.000001633 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001740 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 0.000000373 RMS 0.000000104 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -6.05D-11 DEPred=-1.78D-11 R= 3.40D+00 Trust test= 3.40D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.19275851D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44552 0.55448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 -0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 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D108 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.423133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669540 5.269935 7.278484 2 9 0 -1.115089 8.032204 3.889959 3 9 0 3.891411 9.710677 3.949320 4 8 0 3.114484 5.648250 4.846610 5 1 0 3.310391 5.419888 3.916274 6 7 0 5.280779 7.424236 0.936318 7 7 0 4.419056 6.009497 2.463438 8 7 0 4.982852 7.078435 3.075652 9 7 0 2.048239 7.513494 8.466227 10 7 0 -0.476355 9.384208 15.405900 11 6 0 4.621272 6.267860 1.183426 12 6 0 5.485260 7.908084 2.148361 13 6 0 4.947655 7.189126 4.523470 14 6 0 3.542153 6.942827 5.040571 15 6 0 2.431918 8.037999 4.930413 16 6 0 1.069214 7.566262 4.581807 17 6 0 0.118712 8.445178 4.213977 18 6 0 0.358908 9.865678 4.401136 19 6 0 1.646227 10.254509 4.347270 20 6 0 2.669011 9.406421 4.438401 21 6 0 3.080880 7.565701 6.292466 22 6 0 2.302062 6.892512 7.351519 23 6 0 1.021361 5.485241 8.851881 24 6 0 1.322211 6.728952 9.333536 25 6 0 0.937313 7.281651 10.646635 26 6 0 0.399008 6.469718 11.652105 27 6 0 0.031732 7.005741 12.875785 28 6 0 0.204930 8.373570 13.114545 29 6 0 0.748787 9.193462 12.120333 30 6 0 1.110773 8.647283 10.898934 31 6 0 -0.171903 8.933109 14.382044 32 1 0 4.280377 5.596806 0.408739 33 1 0 5.976168 8.836689 2.397681 34 1 0 0.844811 6.509518 4.642390 35 1 0 -0.460538 10.489150 4.752868 36 1 0 3.714603 8.343869 6.705535 37 1 0 0.453289 4.697141 9.323775 38 1 0 0.273919 5.404857 11.488638 39 1 0 -0.383052 6.370457 13.650100 40 1 0 0.883664 10.252690 12.308047 41 1 0 1.533019 9.275198 10.123544 42 1 0 5.318211 8.173767 4.796101 43 1 0 5.597741 6.424151 4.956783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183280 0.000000 3 F 5.978314 5.280705 0.000000 4 O 2.853944 4.948505 4.232264 0.000000 5 H 3.744239 5.139042 4.330074 0.977780 0.000000 6 N 7.609541 7.071120 4.029434 4.810129 4.096337 7 N 5.593877 6.062430 4.023057 2.740788 1.920289 8 N 5.649115 6.225564 2.980475 2.944914 2.500910 9 N 2.566653 5.587302 5.350453 4.209233 5.165102 10 N 9.358793 11.612614 12.265284 11.762232 12.730545 11 C 6.845312 6.583621 4.476143 4.009145 3.147368 12 C 6.916481 6.827384 3.005520 4.243580 3.747891 13 C 4.692487 6.153778 2.793478 2.416451 2.485865 14 C 3.363555 4.919406 2.995631 1.377117 1.907118 15 C 3.709020 3.696463 2.427039 2.486728 2.941886 16 C 3.592433 2.338148 3.600466 2.816384 3.173756 17 C 4.677439 1.340821 3.988081 4.147009 4.407700 18 C 5.578328 2.407405 3.564652 5.057504 5.358301 19 C 5.782606 3.573883 2.344135 4.860323 5.131155 20 C 5.116202 4.063087 1.351309 3.806432 4.071416 21 C 2.869608 4.857553 3.278447 2.401717 3.209902 22 C 1.743036 4.995820 4.695002 2.912522 3.871208 23 C 1.715247 5.972614 7.080014 4.522160 5.440969 24 C 2.544132 6.105034 6.669427 4.951027 5.917198 25 C 3.990941 7.101293 7.712386 6.406900 7.375325 26 C 4.709809 8.061313 9.057240 7.373153 8.331949 27 C 6.084836 9.116683 10.094334 8.707112 9.671472 28 C 6.770321 9.324804 9.968919 9.178868 10.147724 29 C 6.299632 8.518310 8.769780 8.430426 9.386599 30 C 4.982606 7.379601 7.560416 7.045543 8.000746 31 C 8.201849 10.572847 11.223050 10.607315 11.575898 32 H 7.356405 6.867394 5.441594 4.588753 3.643484 33 H 7.422332 7.291091 2.741833 4.934838 4.592061 34 H 3.027497 2.593440 4.473202 2.436166 2.791706 35 H 6.177068 2.685076 4.493459 6.018628 6.373163 36 H 3.736258 5.599154 3.081582 3.328980 4.061161 37 H 2.447566 6.565731 8.114247 5.294485 6.158446 38 H 4.437495 8.159181 9.405725 7.228042 8.158497 39 H 6.783935 9.927620 11.114551 9.500304 10.454304 40 H 7.123339 8.932512 8.899923 9.047124 9.983327 41 H 4.914788 6.885862 6.623646 6.595590 7.520150 42 H 5.282733 6.498345 2.261612 3.352193 3.519842 43 H 4.706726 6.984700 3.837681 2.603983 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626934 6.153009 0.000000 10 N 15.695696 14.242930 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320973 2.200158 1.341864 7.203072 14.611028 13 C 3.610250 2.432010 1.452469 4.904810 12.355790 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944240 3.761582 3.296689 3.595037 10.954732 16 C 5.571987 4.258221 4.221734 4.006245 11.083984 17 C 6.199379 5.243080 5.179153 4.761590 11.247000 18 C 6.495415 5.925336 5.559361 4.991150 11.046913 19 C 5.731929 5.409023 4.778862 4.963928 11.294072 20 C 4.797393 4.301422 3.553936 4.493541 11.409638 21 C 5.792054 4.344415 3.768662 2.407137 9.950656 22 C 7.092974 5.399510 5.050172 1.301007 8.877004 23 C 9.195568 7.254749 7.183070 2.305865 7.771760 24 C 9.309509 7.570093 7.258343 1.376535 6.867228 25 C 10.638434 8.983631 8.586470 2.458066 5.391641 26 C 11.814012 10.040129 9.743598 3.736208 4.832338 27 C 13.049081 11.342755 10.980049 4.875276 3.509521 28 C 13.227800 11.695887 11.193090 5.073892 2.595351 29 C 12.196364 10.810371 10.208177 4.226506 3.511739 30 C 10.869154 9.437174 8.868935 2.842953 4.834746 31 C 14.587528 13.102579 12.563670 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182884 33 H 2.148062 3.228302 2.130206 7.348927 14.530952 34 H 5.852306 4.215813 4.461134 4.132546 11.218844 35 H 7.544698 7.008510 6.639015 5.379361 10.710193 36 H 6.048347 4.892948 4.047941 2.562485 9.713021 37 H 10.054409 8.032049 8.076295 3.348298 7.734667 38 H 11.853185 9.949974 9.785358 4.090175 5.634100 39 H 13.958140 12.179160 11.879104 5.838686 3.489160 40 H 12.516029 11.288047 10.588500 4.859939 3.492936 41 H 10.093407 8.813128 8.148612 2.473004 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149485 43 H 4.155090 2.788908 2.084426 5.108995 12.443497 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686851 4.132746 2.686098 1.563380 0.000000 16 C 5.084482 5.053708 3.897171 2.591248 1.483585 17 C 5.847906 5.775385 4.999215 3.828873 2.455606 18 C 6.439387 5.931834 5.313709 4.368637 2.813880 19 C 5.895267 5.007902 4.508553 3.878459 2.422867 20 C 4.925114 3.926902 3.180543 2.682216 1.473387 21 C 5.491765 4.803319 2.599232 1.472408 1.580950 22 C 6.619236 6.183606 3.883942 2.623135 2.681558 23 C 8.507470 8.410335 6.087212 4.796356 4.887141 24 C 8.804584 8.387376 6.040889 4.837710 4.725732 25 C 10.205472 9.659033 7.320148 6.190957 5.956601 26 C 11.289885 10.874742 8.486765 7.335910 7.195371 27 C 12.582512 12.067843 9.693354 8.585896 8.363934 28 C 12.895336 12.180138 9.884479 8.852861 8.488350 29 C 11.965417 11.114252 8.908433 7.936704 7.474153 30 C 10.600771 9.810967 7.582508 6.567891 6.143280 31 C 14.292711 13.517292 11.244680 10.247856 9.844512 32 H 1.080122 3.133693 4.462259 4.879612 5.460930 33 H 3.147863 1.079564 2.879458 4.061528 4.428809 34 H 5.126840 5.450682 4.160449 2.760790 2.222188 35 H 7.508995 6.985547 6.339664 5.355438 3.795520 36 H 5.968714 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333673 7.032229 5.738469 5.863270 38 H 11.217916 10.984762 8.575605 7.390824 7.389229 39 H 13.433977 13.003514 10.601040 9.479390 9.313307 40 H 12.393779 11.396977 9.300596 8.416588 7.856935 41 H 9.925074 9.005151 6.882751 5.942490 5.413620 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900787 3.178356 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371654 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723981 4.034372 3.615481 2.644890 22 C 3.105666 4.125768 4.617394 4.556166 3.865313 23 C 4.750418 5.575496 6.279825 6.589984 6.129372 24 C 4.831566 5.532064 5.924152 6.115340 5.739778 25 C 6.072936 6.588095 6.783657 7.001603 6.786427 26 C 7.186146 7.701088 8.006916 8.321106 8.112623 27 C 8.377388 8.781029 8.950193 9.268045 9.160128 28 C 8.614311 8.901273 8.841583 9.081871 9.078212 29 C 7.718797 7.966642 7.758213 7.896310 7.921154 30 C 6.409090 6.761189 6.653658 6.767140 6.689011 31 C 9.972627 10.183915 10.038424 10.283403 10.352335 32 H 5.621816 6.317635 7.038496 6.644168 5.774759 33 H 5.519293 6.145079 6.051964 4.955754 3.927648 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375906 4.345900 3.672892 2.713332 37 H 5.576512 6.345846 7.138282 7.554670 7.138180 38 H 7.280693 7.885958 8.374893 8.740795 8.453095 39 H 9.261370 9.674536 9.915161 10.283311 10.167967 40 H 8.182060 8.328638 7.933749 7.997216 8.113874 41 H 5.817768 6.132877 5.871384 5.859795 5.799012 42 H 4.297553 5.239020 5.254832 4.244338 2.943747 43 H 4.685358 5.886941 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319302 7.334492 9.050982 9.470190 10.900885 33 H 5.016717 6.466791 8.799944 8.614404 9.790478 34 H 2.972924 3.099942 4.335912 4.720478 6.054396 35 H 4.843404 5.226925 6.636040 6.188684 6.854088 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288758 4.841719 2.741828 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735337 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491567 6.216416 7.363212 43 H 3.069491 4.100685 6.082482 6.126094 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926453 13.246257 13.629277 12.750274 11.375235 33 H 11.061267 12.185211 12.180839 11.044580 9.796900 34 H 7.023989 8.288313 8.698364 7.945590 6.617032 35 H 8.030823 8.852020 8.650790 7.577652 6.605726 36 H 6.242929 7.309317 7.307126 6.232006 4.945360 37 H 2.926789 4.257243 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725865 9.766375 8.692743 7.427740 43 H 8.476806 9.696871 9.971546 9.082834 7.770737 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088030 5.528106 6.065086 0.000000 35 H 9.758360 8.079775 7.050441 4.189702 0.000000 36 H 8.624437 6.893192 4.890312 3.982099 5.083988 37 H 6.627245 9.743401 9.777977 5.035213 7.434759 38 H 4.584661 11.783578 11.266704 6.958255 8.471131 39 H 2.673483 14.059863 13.158226 9.092075 9.804610 40 H 2.675253 13.221514 11.231830 8.530834 7.677468 41 H 4.599849 10.745044 8.923161 6.177836 5.855946 42 H 11.072861 5.192954 2.573867 4.775423 6.225497 43 H 11.332219 4.806730 3.537308 4.764082 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584389 2.284659 0.000000 39 H 8.301332 4.713442 2.456809 0.000000 40 H 6.560941 6.321014 4.954261 4.298536 0.000000 41 H 4.160464 4.771169 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826199 10.684083 8.967522 43 H 3.207750 6.965527 8.488060 10.552086 9.535266 41 42 43 41 H 0.000000 42 H 6.627403 0.000000 43 H 7.165601 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237893 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889946005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549110948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000027 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 425. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2072 1263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 425. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2507 858. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001259 -0.000000193 0.000000174 2 9 -0.000000268 -0.000001901 0.000000034 3 9 -0.000001224 0.000000696 -0.000000139 4 8 0.000000930 0.000000348 0.000000129 5 1 0.000001084 0.000000388 0.000000073 6 7 0.000000016 0.000001199 0.000000049 7 7 0.000000716 0.000000914 0.000000123 8 7 0.000000167 0.000001160 -0.000000126 9 7 0.000000028 0.000000055 -0.000000060 10 7 -0.000000783 -0.000000802 -0.000000089 11 6 0.000000586 0.000000949 0.000000017 12 6 -0.000000219 0.000001426 -0.000000070 13 6 0.000000225 0.000001259 -0.000000011 14 6 0.000000342 0.000000546 0.000000045 15 6 -0.000000386 0.000000086 -0.000000035 16 6 0.000000045 -0.000000768 0.000000011 17 6 -0.000000583 -0.000001140 -0.000000032 18 6 -0.000001330 -0.000001272 -0.000000144 19 6 -0.000001187 -0.000000339 -0.000000157 20 6 -0.000000920 0.000000132 -0.000000183 21 6 0.000000002 0.000000439 0.000000051 22 6 0.000000378 0.000000035 0.000000060 23 6 0.000001139 -0.000000480 0.000000173 24 6 0.000000494 -0.000000275 0.000000035 25 6 0.000000243 -0.000000363 0.000000035 26 6 0.000000649 -0.000000595 0.000000132 27 6 0.000000402 -0.000000666 0.000000105 28 6 -0.000000313 -0.000000635 -0.000000008 29 6 -0.000000761 -0.000000419 -0.000000059 30 6 -0.000000474 -0.000000279 -0.000000062 31 6 -0.000000563 -0.000000742 -0.000000045 32 1 0.000000882 0.000000663 0.000000075 33 1 -0.000000726 0.000001645 -0.000000166 34 1 0.000000504 -0.000000862 0.000000131 35 1 -0.000001563 -0.000001454 -0.000000150 36 1 -0.000000383 0.000000785 -0.000000076 37 1 0.000001519 -0.000000735 0.000000212 38 1 0.000001222 -0.000000703 0.000000167 39 1 0.000000769 -0.000000867 0.000000122 40 1 -0.000001310 -0.000000296 -0.000000157 41 1 -0.000000831 -0.000000112 -0.000000111 42 1 -0.000000341 0.000001515 -0.000000097 43 1 0.000000564 0.000001661 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000683 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 0.000000038 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.14D-11 DEPred=-4.42D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.91575425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69877 0.30123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 0.00000 -0.00000 -0.00723 D96 3.13501 0.00000 -0.00000 0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 0.00000 -0.00000 0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 -0.00000 0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000017 0.000004 NO Predicted change in Energy=-1.005330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669567 5.269922 7.278495 2 9 0 -1.115082 8.032210 3.889972 3 9 0 3.891425 9.710671 3.949332 4 8 0 3.114484 5.648247 4.846609 5 1 0 3.310379 5.419890 3.916270 6 7 0 5.280763 7.424246 0.936312 7 7 0 4.419029 6.009509 2.463426 8 7 0 4.982844 7.078435 3.075645 9 7 0 2.048246 7.513490 8.466229 10 7 0 -0.476388 9.384219 15.405884 11 6 0 4.621241 6.267878 1.183415 12 6 0 5.485258 7.908083 2.148356 13 6 0 4.947658 7.189116 4.523464 14 6 0 3.542159 6.942821 5.040572 15 6 0 2.431926 8.037997 4.930423 16 6 0 1.069219 7.566264 4.581820 17 6 0 0.118720 8.445182 4.213987 18 6 0 0.358920 9.865682 4.401141 19 6 0 1.646241 10.254510 4.347274 20 6 0 2.669022 9.406418 4.438410 21 6 0 3.080893 7.565694 6.292471 22 6 0 2.302077 6.892505 7.351525 23 6 0 1.021383 5.485232 8.851891 24 6 0 1.322222 6.728947 9.333540 25 6 0 0.937315 7.281650 10.646635 26 6 0 0.399017 6.469716 11.652109 27 6 0 0.031732 7.005743 12.875785 28 6 0 0.204914 8.373574 13.114537 29 6 0 0.748764 9.193467 12.120321 30 6 0 1.110759 8.647285 10.898926 31 6 0 -0.171928 8.933117 14.382032 32 1 0 4.280331 5.596835 0.408726 33 1 0 5.976181 8.836679 2.397680 34 1 0 0.844812 6.509522 4.642410 35 1 0 -0.460524 10.489157 4.752869 36 1 0 3.714620 8.343859 6.705538 37 1 0 0.453315 4.697129 9.323787 38 1 0 0.273941 5.404853 11.488648 39 1 0 -0.383047 6.370458 13.650102 40 1 0 0.883629 10.252698 12.308029 41 1 0 1.533001 9.275200 10.123533 42 1 0 5.318222 8.173753 4.796099 43 1 0 5.597743 6.424135 4.956768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853942 4.948501 4.232262 0.000000 5 H 3.744238 5.139029 4.330071 0.977780 0.000000 6 N 7.609543 7.071108 4.029429 4.810132 4.096341 7 N 5.593874 6.062404 4.023044 2.740787 1.920289 8 N 5.649113 6.225554 2.980469 2.944915 2.500912 9 N 2.566653 5.587293 5.350446 4.209233 5.165101 10 N 9.358793 11.612583 12.265273 11.762233 12.730544 11 C 6.845312 6.583595 4.476132 4.009146 3.147370 12 C 6.916482 6.827381 3.005519 4.243584 3.747896 13 C 4.692482 6.153775 2.793474 2.416450 2.485866 14 C 3.363553 4.919405 2.995628 1.377117 1.907118 15 C 3.709026 3.696463 2.427038 2.486728 2.941882 16 C 3.592445 2.338147 3.600468 2.816382 3.173748 17 C 4.677458 1.340821 3.988083 4.147006 4.407688 18 C 5.578348 2.407404 3.564652 5.057502 5.358290 19 C 5.782621 3.573884 2.344135 4.860322 5.131147 20 C 5.116209 4.063087 1.351309 3.806431 4.071410 21 C 2.869608 4.857555 3.278443 2.401717 3.209901 22 C 1.743036 4.995823 4.694998 2.912522 3.871207 23 C 1.715247 5.972622 7.080011 4.522159 5.440967 24 C 2.544133 6.105029 6.669421 4.951027 5.917197 25 C 3.990941 7.101279 7.712378 6.406900 7.375324 26 C 4.709808 8.061305 9.057233 7.373153 8.331949 27 C 6.084836 9.116669 10.094327 8.707113 9.671472 28 C 6.770321 9.324779 9.968910 9.178869 10.147723 29 C 6.299632 8.518279 8.769770 8.430427 9.386597 30 C 4.982606 7.379575 7.560407 7.045544 8.000744 31 C 8.201849 10.572818 11.223041 10.607316 11.575897 32 H 7.356405 6.867359 5.441580 4.588753 3.643485 33 H 7.422334 7.291099 2.741841 4.934842 4.592065 34 H 3.027503 2.593440 4.473205 2.436165 2.791701 35 H 6.177094 2.685075 4.493459 6.018628 6.373153 36 H 3.736256 5.599157 3.081575 3.328980 4.061161 37 H 2.447566 6.565743 8.114245 5.294484 6.158445 38 H 4.437495 8.159183 9.405718 7.228042 8.158498 39 H 6.783935 9.927610 11.114543 9.500305 10.454304 40 H 7.123339 8.932474 8.899913 9.047125 9.983325 41 H 4.914788 6.885830 6.623636 6.595590 7.520147 42 H 5.282727 6.498346 2.261610 3.352193 3.519843 43 H 4.706717 6.984696 3.837678 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626931 6.153010 0.000000 10 N 15.695694 14.242928 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426471 12 C 1.320973 2.200158 1.341864 7.203074 14.611031 13 C 3.610250 2.432011 1.452469 4.904815 12.355801 14 C 4.483244 2.877787 2.440267 3.780551 11.381952 15 C 4.944238 3.761571 3.296687 3.595031 10.954720 16 C 5.571984 4.258204 4.221729 4.006234 11.083962 17 C 6.199367 5.243055 5.179143 4.761584 11.246977 18 C 6.495397 5.925309 5.559348 4.991149 11.046896 19 C 5.731912 5.408999 4.778851 4.963928 11.294060 20 C 4.797384 4.301404 3.553928 4.493536 11.409627 21 C 5.792053 4.344410 3.768661 2.407138 9.950657 22 C 7.092974 5.399507 5.050171 1.301007 8.877004 23 C 9.195569 7.254746 7.183069 2.305865 7.771760 24 C 9.309508 7.570091 7.258343 1.376535 6.867228 25 C 10.638434 8.983629 8.586472 2.458066 5.391641 26 C 11.814012 10.040128 9.743600 3.736208 4.832338 27 C 13.049081 11.342754 10.980052 4.875276 3.509521 28 C 13.227798 11.695885 11.193094 5.073892 2.595351 29 C 12.196361 10.810368 10.208181 4.226507 3.511739 30 C 10.869151 9.437170 8.868938 2.842954 4.834746 31 C 14.587526 13.102577 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182874 33 H 2.148062 3.228302 2.130206 7.348931 14.530960 34 H 5.852311 4.215804 4.461134 4.132529 11.218816 35 H 7.544678 7.008483 6.639003 5.379365 10.710176 36 H 6.048344 4.892944 4.047940 2.562489 9.713028 37 H 10.054410 8.032047 8.076294 3.348298 7.734666 38 H 11.853186 9.949974 9.785359 4.090174 5.634100 39 H 13.958141 12.179160 11.879106 5.838686 3.489160 40 H 12.516025 11.288043 10.588505 4.859940 3.492936 41 H 10.093404 8.813123 8.148615 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149497 43 H 4.155090 2.788913 2.084426 5.109006 12.443520 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615561 1.517726 0.000000 15 C 4.686842 4.132749 2.686099 1.563381 0.000000 16 C 5.084469 5.053710 3.897170 2.591247 1.483585 17 C 5.847881 5.775382 4.999212 3.828872 2.455605 18 C 6.439358 5.931827 5.313707 4.368637 2.813880 19 C 5.895241 5.007895 4.508552 3.878459 2.422868 20 C 4.925097 3.926900 3.180542 2.682215 1.473386 21 C 5.491761 4.803320 2.599233 1.472408 1.580950 22 C 6.619234 6.183608 3.883943 2.623135 2.681557 23 C 8.507469 8.410336 6.087211 4.796355 4.887142 24 C 8.804581 8.387378 6.040893 4.837710 4.725727 25 C 10.205468 9.659035 7.320154 6.190958 5.956594 26 C 11.289883 10.874744 8.486769 7.335910 7.195366 27 C 12.582510 12.067846 9.693360 8.585896 8.363926 28 C 12.895331 12.180141 9.884488 8.852862 8.488340 29 C 11.965411 11.114255 8.908444 7.936706 7.474141 30 C 10.600765 9.810970 7.582518 6.567892 6.143269 31 C 14.292706 13.517295 11.244691 10.247857 9.844501 32 H 1.080122 3.133693 4.462259 4.879609 5.460918 33 H 3.147863 1.079564 2.879458 4.061532 4.428817 34 H 5.126836 5.450689 4.160450 2.760789 2.222187 35 H 7.508964 6.985539 6.339664 5.355440 3.795521 36 H 5.968710 4.908459 2.759577 2.182834 2.211310 37 H 9.279252 9.333675 7.032228 5.738468 5.863271 38 H 11.217916 10.984764 8.575606 7.390823 7.389226 39 H 13.433976 13.003517 10.601045 9.479391 9.313301 40 H 12.393771 11.396981 9.300609 8.416590 7.856920 41 H 9.925066 9.005154 6.882762 5.942491 5.413607 42 H 4.143624 2.666275 1.086811 2.174709 2.892607 43 H 3.900790 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723984 4.034378 3.615487 2.644891 22 C 3.105664 4.125772 4.617402 4.556174 3.865314 23 C 4.750419 5.575505 6.279839 6.589994 6.129374 24 C 4.831558 5.532061 5.924156 6.115344 5.739776 25 C 6.072922 6.588085 6.783654 7.001601 6.786421 26 C 7.186137 7.701083 8.006917 8.321108 8.112619 27 C 8.377375 8.781019 8.950190 9.268043 9.160123 28 C 8.614292 8.901255 8.841571 9.081863 9.078203 29 C 7.718774 7.966618 7.758195 7.896298 7.921142 30 C 6.409069 6.761168 6.653643 6.767130 6.689001 31 C 9.972606 10.183893 10.038409 10.283393 10.352325 32 H 5.621798 6.317603 7.038458 6.644135 5.774738 33 H 5.519302 6.145086 6.051968 4.955758 3.927656 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345907 3.672899 2.713333 37 H 5.576515 6.345857 7.138297 7.554682 7.138184 38 H 7.280689 7.885961 8.374901 8.740800 8.453094 39 H 9.261359 9.674529 9.915160 10.283310 10.167962 40 H 8.182034 8.328608 7.933724 7.997199 8.113860 41 H 5.817744 6.132850 5.871363 5.859781 5.798999 42 H 4.297555 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886938 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319297 7.334488 9.050980 9.470185 10.900879 33 H 5.016721 6.466794 8.799946 8.614408 9.790483 34 H 2.972920 3.099935 4.335905 4.720463 6.054375 35 H 4.843413 5.226938 6.636060 6.188692 6.854089 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741828 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945135 6.153847 5.890042 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216418 7.363218 43 H 3.069494 4.100688 6.082482 6.126102 7.404695 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246252 13.629268 12.750263 11.375225 33 H 11.061271 12.185216 12.180846 11.044588 9.796907 34 H 7.023973 8.288293 8.698339 7.945561 6.617005 35 H 8.030829 8.852020 8.650780 7.577634 6.605713 36 H 6.242932 7.309321 7.307132 6.232015 4.945368 37 H 2.926789 4.257243 5.286562 5.303296 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608553 9.725870 9.766384 8.692755 7.427751 43 H 8.476816 9.696885 9.971565 9.082857 7.770757 31 32 33 34 35 31 C 0.000000 32 H 15.040169 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.088003 5.528098 6.065098 0.000000 35 H 9.758346 8.079734 7.050445 4.189702 0.000000 36 H 8.624444 6.893187 4.890314 3.982096 5.083999 37 H 6.627244 9.743400 9.777979 5.035209 7.434782 38 H 4.584661 11.783577 11.266706 6.958244 8.471145 39 H 2.673483 14.059859 13.158230 9.092057 9.804614 40 H 2.675253 13.221500 11.231839 8.530802 7.677441 41 H 4.599849 10.745031 8.923170 6.177807 5.855926 42 H 11.072872 5.192954 2.573867 4.775424 6.225502 43 H 11.332241 4.806734 3.537303 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284660 0.000000 39 H 8.301335 4.713442 2.456810 0.000000 40 H 6.560951 6.321013 4.954261 4.298536 0.000000 41 H 4.160475 4.771169 4.292826 4.954337 2.479759 42 H 2.499287 7.500280 8.826199 10.684087 8.967537 43 H 3.207755 6.965525 8.488065 10.552099 9.535293 41 42 43 41 H 0.000000 42 H 6.627416 0.000000 43 H 7.165624 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237902 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9895656511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9554821289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000017 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2316 1473. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001138 -0.000000231 0.000000115 2 9 -0.000000315 -0.000001894 0.000000002 3 9 -0.000001116 0.000000731 -0.000000193 4 8 0.000000995 0.000000383 0.000000151 5 1 0.000001090 0.000000387 0.000000115 6 7 -0.000000080 0.000001197 -0.000000076 7 7 0.000000836 0.000000837 0.000000015 8 7 0.000000117 0.000001223 0.000000081 9 7 0.000000154 -0.000000035 0.000000086 10 7 -0.000000722 -0.000000860 -0.000000108 11 6 0.000000691 0.000000846 0.000000025 12 6 -0.000000300 0.000001440 -0.000000103 13 6 0.000000112 0.000001285 0.000000006 14 6 0.000000246 0.000000608 -0.000000040 15 6 -0.000000215 -0.000000079 0.000000024 16 6 -0.000000057 -0.000000686 0.000000014 17 6 -0.000000377 -0.000001236 0.000000003 18 6 -0.000001224 -0.000001005 -0.000000097 19 6 -0.000001571 -0.000000502 -0.000000142 20 6 -0.000000953 0.000000092 -0.000000112 21 6 0.000000015 0.000000455 -0.000000092 22 6 0.000000308 0.000000159 0.000000041 23 6 0.000001093 -0.000000441 0.000000155 24 6 0.000000483 -0.000000241 0.000000083 25 6 0.000000204 -0.000000407 0.000000046 26 6 0.000000650 -0.000000574 0.000000025 27 6 0.000000386 -0.000000912 -0.000000001 28 6 -0.000000239 -0.000000630 -0.000000124 29 6 -0.000000624 -0.000000310 -0.000000216 30 6 -0.000000464 -0.000000338 -0.000000062 31 6 -0.000000696 -0.000000554 0.000000258 32 1 0.000000977 0.000000652 0.000000112 33 1 -0.000000753 0.000001727 -0.000000134 34 1 0.000000533 -0.000000812 0.000000066 35 1 -0.000001499 -0.000001525 -0.000000135 36 1 -0.000000391 0.000000780 -0.000000070 37 1 0.000001523 -0.000000725 0.000000204 38 1 0.000001160 -0.000000652 0.000000182 39 1 0.000000707 -0.000000885 0.000000163 40 1 -0.000001251 -0.000000289 -0.000000113 41 1 -0.000000813 -0.000000117 -0.000000078 42 1 -0.000000336 0.000001493 -0.000000092 43 1 0.000000576 0.000001645 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000090 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -3.73D-11 DEPred=-1.01D-11 R= 3.71D+00 Trust test= 3.71D+00 RLast= 5.70D-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 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.89260887D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30845 0.69155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 0.00000 0.00202 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 0.000017 0.000004 NO Predicted change in Energy=-2.968273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669538 5.269935 7.278484 2 9 0 -1.115087 8.032206 3.889952 3 9 0 3.891415 9.710676 3.949324 4 8 0 3.114482 5.648251 4.846610 5 1 0 3.310388 5.419889 3.916274 6 7 0 5.280780 7.424235 0.936319 7 7 0 4.419054 6.009497 2.463438 8 7 0 4.982851 7.078434 3.075653 9 7 0 2.048237 7.513494 8.466227 10 7 0 -0.476351 9.384206 15.405903 11 6 0 4.621271 6.267860 1.183427 12 6 0 5.485261 7.908082 2.148362 13 6 0 4.947655 7.189124 4.523471 14 6 0 3.542152 6.942827 5.040572 15 6 0 2.431918 8.037999 4.930413 16 6 0 1.069214 7.566263 4.581805 17 6 0 0.118714 8.445180 4.213972 18 6 0 0.358910 9.865680 4.401130 19 6 0 1.646230 10.254510 4.347266 20 6 0 2.669013 9.406421 4.438401 21 6 0 3.080879 7.565701 6.292467 22 6 0 2.302060 6.892512 7.351519 23 6 0 1.021359 5.485242 8.851881 24 6 0 1.322209 6.728952 9.333536 25 6 0 0.937311 7.281652 10.646636 26 6 0 0.399014 6.469716 11.652108 27 6 0 0.031739 7.005738 12.875789 28 6 0 0.204931 8.373568 13.114547 29 6 0 0.748780 9.193463 12.120332 30 6 0 1.110765 8.647284 10.898932 31 6 0 -0.171901 8.933107 14.382047 32 1 0 4.280375 5.596807 0.408739 33 1 0 5.976170 8.836687 2.397683 34 1 0 0.844810 6.509520 4.642390 35 1 0 -0.460536 10.489153 4.752858 36 1 0 3.714602 8.343869 6.705536 37 1 0 0.453286 4.697142 9.323775 38 1 0 0.273932 5.404854 11.488643 39 1 0 -0.383039 6.370453 13.650106 40 1 0 0.883652 10.252691 12.308044 41 1 0 1.533006 9.275201 10.123540 42 1 0 5.318212 8.173765 4.796103 43 1 0 5.597740 6.424149 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183283 0.000000 3 F 5.978313 5.280706 0.000000 4 O 2.853943 4.948504 4.232263 0.000000 5 H 3.744239 5.139039 4.330074 0.977780 0.000000 6 N 7.609541 7.071117 4.029435 4.810129 4.096337 7 N 5.593876 6.062426 4.023057 2.740788 1.920289 8 N 5.649114 6.225562 2.980475 2.944914 2.500910 9 N 2.566653 5.587305 5.350451 4.209233 5.165102 10 N 9.358793 11.612622 12.265283 11.762232 12.730545 11 C 6.845312 6.583617 4.476144 4.009145 3.147368 12 C 6.916481 6.827381 3.005520 4.243580 3.747891 13 C 4.692486 6.153777 2.793477 2.416451 2.485865 14 C 3.363555 4.919406 2.995630 1.377117 1.907118 15 C 3.709021 3.696463 2.427039 2.486728 2.941886 16 C 3.592435 2.338148 3.600467 2.816384 3.173754 17 C 4.677443 1.340821 3.988082 4.147008 4.407698 18 C 5.578332 2.407405 3.564652 5.057504 5.358299 19 C 5.782609 3.573883 2.344135 4.860323 5.131154 20 C 5.116203 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857554 3.278446 2.401717 3.209902 22 C 1.743036 4.995823 4.695000 2.912522 3.871208 23 C 1.715247 5.972618 7.080013 4.522160 5.440969 24 C 2.544132 6.105038 6.669426 4.951026 5.917198 25 C 3.990941 7.101299 7.712384 6.406900 7.375325 26 C 4.709808 8.061324 9.057238 7.373152 8.331948 27 C 6.084836 9.116694 10.094333 8.707111 9.671472 28 C 6.770321 9.324812 9.968918 9.178868 10.147724 29 C 6.299632 8.518313 8.769779 8.430427 9.386600 30 C 4.982606 7.379603 7.560415 7.045544 8.000746 31 C 8.201849 10.572855 11.223050 10.607315 11.575898 32 H 7.356405 6.867389 5.441595 4.588753 3.643484 33 H 7.422332 7.291090 2.741834 4.934838 4.592061 34 H 3.027497 2.593440 4.473203 2.436166 2.791705 35 H 6.177074 2.685075 4.493459 6.018628 6.373161 36 H 3.736258 5.599155 3.081579 3.328980 4.061161 37 H 2.447566 6.565735 8.114246 5.294485 6.158446 38 H 4.437495 8.159194 9.405723 7.228040 8.158496 39 H 6.783935 9.927634 11.114550 9.500303 10.454303 40 H 7.123339 8.932513 8.899923 9.047125 9.983328 41 H 4.914788 6.885859 6.623645 6.595591 7.520151 42 H 5.282732 6.498345 2.261610 3.352193 3.519842 43 H 4.706725 6.984699 3.837680 2.603983 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626934 6.153009 0.000000 10 N 15.695696 14.242930 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426477 12 C 1.320973 2.200158 1.341864 7.203072 14.611028 13 C 3.610250 2.432010 1.452469 4.904810 12.355790 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944240 3.761582 3.296689 3.595038 10.954733 16 C 5.571986 4.258219 4.221733 4.006246 11.083987 17 C 6.199376 5.243076 5.179150 4.761594 11.247008 18 C 6.495411 5.925332 5.559358 4.991154 11.046923 19 C 5.731926 5.409020 4.778860 4.963932 11.294079 20 C 4.797392 4.301420 3.553935 4.493541 11.409640 21 C 5.792054 4.344415 3.768662 2.407137 9.950657 22 C 7.092974 5.399510 5.050171 1.301007 8.877004 23 C 9.195568 7.254748 7.183069 2.305865 7.771760 24 C 9.309509 7.570093 7.258342 1.376535 6.867228 25 C 10.638435 8.983631 8.586470 2.458066 5.391642 26 C 11.814011 10.040128 9.743596 3.736207 4.832338 27 C 13.049081 11.342754 10.980048 4.875276 3.509521 28 C 13.227800 11.695887 11.193090 5.073892 2.595351 29 C 12.196365 10.810372 10.208178 4.226507 3.511739 30 C 10.869155 9.437174 8.868936 2.842954 4.834747 31 C 14.587529 13.102579 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182884 33 H 2.148062 3.228302 2.130206 7.348926 14.530953 34 H 5.852307 4.215813 4.461134 4.132545 11.218845 35 H 7.544694 7.008506 6.639012 5.379368 10.710207 36 H 6.048346 4.892948 4.047941 2.562485 9.713021 37 H 10.054409 8.032049 8.076295 3.348298 7.734667 38 H 11.853183 9.949972 9.785355 4.090174 5.634101 39 H 13.958140 12.179159 11.879102 5.838685 3.489160 40 H 12.516031 11.288048 10.588502 4.859940 3.492936 41 H 10.093409 8.813130 8.148615 2.473006 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149485 43 H 4.155090 2.788909 2.084426 5.108995 12.443496 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615559 1.517726 0.000000 15 C 4.686851 4.132746 2.686098 1.563381 0.000000 16 C 5.084480 5.053707 3.897171 2.591248 1.483585 17 C 5.847902 5.775383 4.999214 3.828873 2.455606 18 C 6.439382 5.931831 5.313708 4.368637 2.813880 19 C 5.895264 5.007900 4.508553 3.878459 2.422867 20 C 4.925113 3.926901 3.180543 2.682215 1.473386 21 C 5.491765 4.803319 2.599232 1.472408 1.580951 22 C 6.619236 6.183606 3.883942 2.623135 2.681558 23 C 8.507470 8.410335 6.087212 4.796356 4.887142 24 C 8.804584 8.387376 6.040889 4.837710 4.725733 25 C 10.205472 9.659032 7.320148 6.190957 5.956602 26 C 11.289884 10.874740 8.486763 7.335909 7.195373 27 C 12.582512 12.067842 9.693352 8.585895 8.363935 28 C 12.895336 12.180138 9.884479 8.852861 8.488352 29 C 11.965418 11.114253 8.908435 7.936705 7.474154 30 C 10.600772 9.810969 7.582510 6.567892 6.143280 31 C 14.292711 13.517292 11.244680 10.247856 9.844514 32 H 1.080122 3.133693 4.462259 4.879612 5.460930 33 H 3.147863 1.079564 2.879458 4.061528 4.428809 34 H 5.126840 5.450682 4.160450 2.760790 2.222188 35 H 7.508990 6.985544 6.339664 5.355439 3.795520 36 H 5.968714 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333673 7.032229 5.738469 5.863270 38 H 11.217915 10.984759 8.575601 7.390822 7.389231 39 H 13.433976 13.003513 10.601037 9.479389 9.313309 40 H 12.393780 11.396979 9.300599 8.416590 7.856935 41 H 9.925075 9.005154 6.882755 5.942492 5.413619 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900787 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723982 4.034374 3.615483 2.644890 22 C 3.105667 4.125770 4.617397 4.556169 3.865313 23 C 4.750420 5.575500 6.279830 6.589988 6.129373 24 C 4.831567 5.532068 5.924158 6.115344 5.739779 25 C 6.072938 6.588100 6.783664 7.001608 6.786428 26 C 7.186151 7.701097 8.006926 8.321113 8.112625 27 C 8.377393 8.781038 8.950204 9.268053 9.160131 28 C 8.614314 8.901280 8.841592 9.081877 9.078215 29 C 7.718798 7.966645 7.758219 7.896314 7.921155 30 C 6.409089 6.761191 6.653662 6.767143 6.689012 31 C 9.972630 10.183922 10.038434 10.283410 10.352338 32 H 5.621814 6.317631 7.038490 6.644164 5.774758 33 H 5.519292 6.145078 6.051961 4.955752 3.927648 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375907 4.345902 3.672893 2.713332 37 H 5.576514 6.345850 7.138287 7.554674 7.138181 38 H 7.280698 7.885969 8.374905 8.740802 8.453097 39 H 9.261375 9.674547 9.915173 10.283319 10.167970 40 H 8.182059 8.328639 7.933753 7.997219 8.113875 41 H 5.817765 6.132875 5.871384 5.859796 5.799011 42 H 4.297553 5.239019 5.254832 4.244338 2.943747 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727408 6.625282 5.707724 4.232133 32 H 6.319302 7.334492 9.050982 9.470190 10.900885 33 H 5.016717 6.466791 8.799943 8.614404 9.790477 34 H 2.972923 3.099942 4.335911 4.720478 6.054395 35 H 4.843407 5.226931 6.636048 6.188692 6.854098 36 H 1.085254 2.125795 4.475724 3.903573 4.936995 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945135 6.153847 5.890042 4.632145 3.404443 41 H 4.471624 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216415 7.363212 43 H 3.069491 4.100685 6.082481 6.126093 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246257 13.629277 12.750274 11.375236 33 H 11.061266 12.185210 12.180839 11.044582 9.796901 34 H 7.023991 8.288315 8.698365 7.945588 6.617030 35 H 8.030837 8.852035 8.650802 7.577660 6.605732 36 H 6.242928 7.309316 7.307126 6.232008 4.945362 37 H 2.926790 4.257244 5.286562 5.303296 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725863 9.766375 8.692745 7.427742 43 H 8.476802 9.696868 9.971545 9.082836 7.770740 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088031 5.528106 6.065087 0.000000 35 H 9.758374 8.079769 7.050439 4.189702 0.000000 36 H 8.624438 6.893192 4.890312 3.982099 5.083992 37 H 6.627244 9.743401 9.777977 5.035213 7.434766 38 H 4.584661 11.783577 11.266701 6.958258 8.471147 39 H 2.673483 14.059863 13.158224 9.092078 9.804627 40 H 2.675253 13.221514 11.231833 8.530831 7.677473 41 H 4.599849 10.745044 8.923165 6.177832 5.855947 42 H 11.072861 5.192954 2.573867 4.775423 6.225498 43 H 11.332219 4.806730 3.537308 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284661 0.000000 39 H 8.301330 4.713443 2.456810 0.000000 40 H 6.560944 6.321013 4.954261 4.298536 0.000000 41 H 4.160468 4.771168 4.292826 4.954337 2.479759 42 H 2.499287 7.500282 8.826195 10.684080 8.967526 43 H 3.207751 6.965527 8.488054 10.552082 9.535270 41 42 43 41 H 0.000000 42 H 6.627408 0.000000 43 H 7.165607 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888836722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548001688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2162 1808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3291 3181. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001233 -0.000000233 0.000000167 2 9 -0.000000244 -0.000001874 0.000000038 3 9 -0.000001181 0.000000689 -0.000000156 4 8 0.000000966 0.000000352 0.000000129 5 1 0.000001080 0.000000404 0.000000122 6 7 -0.000000044 0.000001222 -0.000000037 7 7 0.000000732 0.000000923 0.000000086 8 7 0.000000163 0.000001179 0.000000002 9 7 0.000000054 0.000000061 -0.000000022 10 7 -0.000000793 -0.000000813 -0.000000091 11 6 0.000000570 0.000000912 -0.000000007 12 6 -0.000000180 0.000001377 -0.000000057 13 6 0.000000201 0.000001297 -0.000000019 14 6 0.000000302 0.000000501 -0.000000026 15 6 -0.000000231 0.000000110 0.000000047 16 6 -0.000000010 -0.000000757 0.000000035 17 6 -0.000000565 -0.000001232 -0.000000043 18 6 -0.000001146 -0.000001038 -0.000000131 19 6 -0.000001416 -0.000000578 -0.000000151 20 6 -0.000001016 0.000000206 -0.000000184 21 6 0.000000004 0.000000462 -0.000000053 22 6 0.000000348 0.000000103 0.000000051 23 6 0.000001135 -0.000000489 0.000000184 24 6 0.000000465 -0.000000293 0.000000065 25 6 0.000000230 -0.000000400 0.000000040 26 6 0.000000663 -0.000000606 0.000000133 27 6 0.000000408 -0.000000746 0.000000049 28 6 -0.000000308 -0.000000598 -0.000000020 29 6 -0.000000740 -0.000000391 -0.000000095 30 6 -0.000000475 -0.000000261 -0.000000047 31 6 -0.000000563 -0.000000710 -0.000000022 32 1 0.000000905 0.000000671 0.000000092 33 1 -0.000000715 0.000001678 -0.000000149 34 1 0.000000511 -0.000000840 0.000000105 35 1 -0.000001552 -0.000001491 -0.000000144 36 1 -0.000000395 0.000000769 -0.000000076 37 1 0.000001539 -0.000000720 0.000000210 38 1 0.000001202 -0.000000670 0.000000175 39 1 0.000000738 -0.000000873 0.000000122 40 1 -0.000001289 -0.000000306 -0.000000151 41 1 -0.000000815 -0.000000116 -0.000000097 42 1 -0.000000338 0.000001476 -0.000000095 43 1 0.000000565 0.000001647 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000681 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 0.000000028 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.82D-11 DEPred=-2.97D-11 R=-6.13D-01 Trust test=-6.13D-01 RLast= 5.11D-05 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 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.42786869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87518 0.12482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 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-0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 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=-4.393154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669566 5.269925 7.278493 2 9 0 -1.115088 8.032204 3.889979 3 9 0 3.891415 9.710674 3.949322 4 8 0 3.114487 5.648248 4.846610 5 1 0 3.310387 5.419889 3.916272 6 7 0 5.280767 7.424242 0.936311 7 7 0 4.419041 6.009504 2.463430 8 7 0 4.982847 7.078436 3.075646 9 7 0 2.048245 7.513492 8.466228 10 7 0 -0.476381 9.384218 15.405886 11 6 0 4.621253 6.267870 1.183418 12 6 0 5.485257 7.908084 2.148355 13 6 0 4.947658 7.189122 4.523464 14 6 0 3.542158 6.942824 5.040571 15 6 0 2.431923 8.037998 4.930420 16 6 0 1.069217 7.566262 4.581820 17 6 0 0.118714 8.445178 4.213991 18 6 0 0.358912 9.865678 4.401146 19 6 0 1.646231 10.254508 4.347275 20 6 0 2.669015 9.406419 4.438406 21 6 0 3.080891 7.565697 6.292469 22 6 0 2.302075 6.892507 7.351523 23 6 0 1.021383 5.485233 8.851888 24 6 0 1.322221 6.728948 9.333539 25 6 0 0.937315 7.281650 10.646634 26 6 0 0.399001 6.469720 11.652102 27 6 0 0.031718 7.005745 12.875779 28 6 0 0.204917 8.373574 13.114537 29 6 0 0.748783 9.193464 12.120327 30 6 0 1.110776 8.647282 10.898932 31 6 0 -0.171923 8.933116 14.382033 32 1 0 4.280350 5.596821 0.408731 33 1 0 5.976172 8.836685 2.397676 34 1 0 0.844813 6.509519 4.642409 35 1 0 -0.460533 10.489152 4.752878 36 1 0 3.714616 8.343864 6.705536 37 1 0 0.453315 4.697129 9.323784 38 1 0 0.273910 5.404859 11.488636 39 1 0 -0.383073 6.370463 13.650091 40 1 0 0.883660 10.252691 12.308041 41 1 0 1.533029 9.275195 10.123544 42 1 0 5.318217 8.173762 4.796097 43 1 0 5.597744 6.424145 4.956772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978315 5.280706 0.000000 4 O 2.853941 4.948504 4.232263 0.000000 5 H 3.744237 5.139038 4.330072 0.977780 0.000000 6 N 7.609542 7.071119 4.029429 4.810131 4.096339 7 N 5.593874 6.062420 4.023049 2.740787 1.920289 8 N 5.649112 6.225562 2.980471 2.944914 2.500910 9 N 2.566653 5.587289 5.350451 4.209233 5.165102 10 N 9.358793 11.612580 12.265280 11.762233 12.730544 11 C 6.845311 6.583613 4.476135 4.009145 3.147369 12 C 6.916480 6.827387 3.005519 4.243582 3.747893 13 C 4.692482 6.153777 2.793477 2.416450 2.485865 14 C 3.363553 4.919406 2.995630 1.377117 1.907118 15 C 3.709024 3.696463 2.427039 2.486729 2.941885 16 C 3.592440 2.338148 3.600467 2.816384 3.173754 17 C 4.677451 1.340821 3.988082 4.147008 4.407696 18 C 5.578341 2.407405 3.564652 5.057504 5.358297 19 C 5.782616 3.573883 2.344135 4.860322 5.131151 20 C 5.116207 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857553 3.278447 2.401717 3.209902 22 C 1.743036 4.995818 4.695002 2.912522 3.871207 23 C 1.715247 5.972614 7.080014 4.522158 5.440967 24 C 2.544133 6.105022 6.669426 4.951026 5.917197 25 C 3.990941 7.101273 7.712384 6.406900 7.375324 26 C 4.709809 8.061289 9.057238 7.373154 8.331949 27 C 6.084836 9.116654 10.094332 8.707113 9.671472 28 C 6.770321 9.324775 9.968916 9.178868 10.147723 29 C 6.299632 8.518285 8.769776 8.430426 9.386597 30 C 4.982607 7.379581 7.560413 7.045542 8.000744 31 C 8.201850 10.572815 11.223047 10.607316 11.575898 32 H 7.356404 6.867381 5.441584 4.588753 3.643484 33 H 7.422332 7.291100 2.741838 4.934841 4.592063 34 H 3.027499 2.593440 4.473203 2.436166 2.791706 35 H 6.177085 2.685075 4.493459 6.018629 6.373160 36 H 3.736256 5.599155 3.081582 3.328980 4.061161 37 H 2.447566 6.565733 8.114247 5.294483 6.158444 38 H 4.437495 8.159157 9.405724 7.228044 8.158499 39 H 6.783936 9.927589 11.114549 9.500306 10.454305 40 H 7.123339 8.932487 8.899919 9.047123 9.983324 41 H 4.914789 6.885846 6.623643 6.595588 7.520147 42 H 5.282728 6.498346 2.261613 3.352193 3.519842 43 H 4.706718 6.984699 3.837680 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153011 0.000000 10 N 15.695695 14.242929 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203074 14.611031 13 C 3.610250 2.432011 1.452469 4.904814 12.355798 14 C 4.483244 2.877788 2.440268 3.780551 11.381951 15 C 4.944241 3.761578 3.296689 3.595031 10.954721 16 C 5.571989 4.258215 4.221734 4.006233 11.083963 17 C 6.199378 5.243070 5.179150 4.761580 11.246975 18 C 6.495409 5.925324 5.559356 4.991144 11.046892 19 C 5.731922 5.409011 4.778857 4.963925 11.294059 20 C 4.797389 4.301413 3.553933 4.493538 11.409629 21 C 5.792054 4.344413 3.768662 2.407138 9.950657 22 C 7.092974 5.399508 5.050171 1.301007 8.877004 23 C 9.195568 7.254746 7.183069 2.305865 7.771761 24 C 9.309509 7.570092 7.258343 1.376535 6.867229 25 C 10.638434 8.983630 8.586472 2.458066 5.391642 26 C 11.814014 10.040130 9.743602 3.736209 4.832338 27 C 13.049082 11.342756 10.980053 4.875277 3.509521 28 C 13.227799 11.695886 11.193093 5.073892 2.595351 29 C 12.196362 10.810368 10.208178 4.226506 3.511739 30 C 10.869152 9.437171 8.868936 2.842952 4.834747 31 C 14.587528 13.102578 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228302 2.130206 7.348930 14.530959 34 H 5.852313 4.215812 4.461137 4.132530 11.218819 35 H 7.544691 7.008498 6.639011 5.379357 10.710169 36 H 6.048346 4.892945 4.047940 2.562488 9.713026 37 H 10.054409 8.032046 8.076293 3.348298 7.734668 38 H 11.853188 9.949977 9.785364 4.090177 5.634100 39 H 13.958142 12.179162 11.879109 5.838687 3.489160 40 H 12.516026 11.288043 10.588500 4.859938 3.492937 41 H 10.093404 8.813123 8.148611 2.473002 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149494 43 H 4.155090 2.788911 2.084426 5.109002 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686848 4.132749 2.686098 1.563381 0.000000 16 C 5.084479 5.053712 3.897171 2.591248 1.483585 17 C 5.847897 5.775387 4.999214 3.828873 2.455606 18 C 6.439375 5.931834 5.313709 4.368638 2.813880 19 C 5.895255 5.007901 4.508552 3.878459 2.422867 20 C 4.925106 3.926902 3.180543 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681557 23 C 8.507469 8.410336 6.087211 4.796355 4.887141 24 C 8.804582 8.387377 6.040892 4.837710 4.725728 25 C 10.205470 9.659035 7.320152 6.190958 5.956594 26 C 11.289884 10.874746 8.486772 7.335912 7.195364 27 C 12.582511 12.067847 9.693362 8.585897 8.363925 28 C 12.895333 12.180141 9.884486 8.852861 8.488341 29 C 11.965413 11.114253 8.908438 7.936704 7.474144 30 C 10.600767 9.810968 7.582512 6.567891 6.143272 31 C 14.292708 13.517295 11.244688 10.247857 9.844503 32 H 1.080122 3.133693 4.462259 4.879610 5.460925 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126842 5.450689 4.160450 2.760789 2.222188 35 H 7.508982 6.985546 6.339664 5.355440 3.795520 36 H 5.968712 4.908459 2.759576 2.182834 2.211310 37 H 9.279250 9.333673 7.032227 5.738467 5.863270 38 H 11.217918 10.984768 8.575613 7.390827 7.389224 39 H 13.433977 13.003520 10.601048 9.479392 9.313299 40 H 12.393774 11.396977 9.300600 8.416588 7.856925 41 H 9.925068 9.005150 6.882753 5.942488 5.413612 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723982 4.034375 3.615484 2.644891 22 C 3.105662 4.125767 4.617397 4.556170 3.865314 23 C 4.750416 5.575498 6.279831 6.589989 6.129374 24 C 4.831556 5.532056 5.924149 6.115340 5.739776 25 C 6.072921 6.588080 6.783648 7.001598 6.786422 26 C 7.186131 7.701070 8.006904 8.321099 8.112618 27 C 8.377370 8.781008 8.950178 9.268036 9.160122 28 C 8.614292 8.901252 8.841566 9.081860 9.078205 29 C 7.718779 7.966622 7.758198 7.896301 7.921146 30 C 6.409074 6.761173 6.653647 6.767133 6.689006 31 C 9.972607 10.183891 10.038405 10.283391 10.352327 32 H 5.621810 6.317623 7.038480 6.644152 5.774749 33 H 5.519300 6.145087 6.051969 4.955759 3.927654 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345905 3.672897 2.713335 37 H 5.576511 6.345850 7.138290 7.554677 7.138183 38 H 7.280678 7.885942 8.374882 8.740789 8.453091 39 H 9.261351 9.674514 9.915143 10.283300 10.167960 40 H 8.182042 8.328618 7.933734 7.997206 8.113866 41 H 5.817755 6.132864 5.871376 5.859790 5.799006 42 H 4.297554 5.239021 5.254833 4.244340 2.943749 43 H 4.685358 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825627 7.727408 6.625283 5.707724 4.232133 32 H 6.319300 7.334490 9.050980 9.470187 10.900881 33 H 5.016720 6.466793 8.799945 8.614407 9.790482 34 H 2.972920 3.099935 4.335903 4.720463 6.054376 35 H 4.843408 5.226931 6.636050 6.188683 6.854080 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288761 4.841720 2.741826 2.737994 2.161346 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945133 6.153845 5.890044 4.632145 3.404443 41 H 4.471621 3.735336 4.030224 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216418 7.363217 43 H 3.069491 4.100686 6.082481 6.126099 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246254 13.629271 12.750267 11.375229 33 H 11.061273 12.185217 12.180845 11.044584 9.796903 34 H 7.023968 8.288290 8.698341 7.945568 6.617012 35 H 8.030811 8.852003 8.650771 7.577636 6.605715 36 H 6.242934 7.309323 7.307131 6.232010 4.945363 37 H 2.926788 4.257243 5.286564 5.303299 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608557 9.725873 9.766382 8.692749 7.427744 43 H 8.476818 9.696885 9.971559 9.082845 7.770746 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.088006 5.528107 6.065095 0.000000 35 H 9.758339 8.079757 7.050446 4.189702 0.000000 36 H 8.624443 6.893189 4.890314 3.982096 5.083995 37 H 6.627246 9.743399 9.777978 5.035206 7.434771 38 H 4.584661 11.783578 11.266711 6.958235 8.471120 39 H 2.673483 14.059860 13.158233 9.092051 9.804591 40 H 2.675253 13.221506 11.231833 8.530813 7.677451 41 H 4.599849 10.745036 8.923163 6.177819 5.855939 42 H 11.072869 5.192954 2.573867 4.775424 6.225500 43 H 11.332234 4.806732 3.537306 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584394 2.284655 0.000000 39 H 8.301338 4.713441 2.456809 0.000000 40 H 6.560944 6.321017 4.954261 4.298536 0.000000 41 H 4.160466 4.771172 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826207 10.684092 8.967527 43 H 3.207751 6.965524 8.488073 10.552102 9.535277 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165607 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894133309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553298171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000028 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 107. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001152 -0.000000217 0.000000146 2 9 -0.000000400 -0.000001944 -0.000000015 3 9 -0.000001136 0.000000704 -0.000000139 4 8 0.000000967 0.000000371 0.000000069 5 1 0.000001049 0.000000362 0.000000095 6 7 0.000000030 0.000001148 -0.000000086 7 7 0.000000773 0.000000821 0.000000051 8 7 0.000000162 0.000001188 -0.000000035 9 7 0.000000088 -0.000000007 0.000000077 10 7 -0.000000754 -0.000000804 -0.000000023 11 6 0.000000563 0.000000929 0.000000077 12 6 -0.000000282 0.000001467 -0.000000049 13 6 0.000000095 0.000001266 0.000000044 14 6 0.000000355 0.000000845 0.000000035 15 6 -0.000000470 -0.000000201 -0.000000111 16 6 -0.000000033 -0.000000641 -0.000000009 17 6 -0.000000203 -0.000001161 0.000000028 18 6 -0.000001365 -0.000001285 -0.000000116 19 6 -0.000001505 -0.000000156 -0.000000198 20 6 -0.000000785 -0.000000127 -0.000000043 21 6 0.000000021 0.000000395 0.000000061 22 6 0.000000403 0.000000099 -0.000000017 23 6 0.000001081 -0.000000405 0.000000142 24 6 0.000000521 -0.000000245 0.000000091 25 6 0.000000206 -0.000000371 0.000000064 26 6 0.000000698 -0.000000586 0.000000053 27 6 0.000000444 -0.000000615 0.000000140 28 6 -0.000000277 -0.000000602 -0.000000020 29 6 -0.000000800 -0.000000418 -0.000000026 30 6 -0.000000534 -0.000000336 -0.000000067 31 6 -0.000000565 -0.000000774 -0.000000166 32 1 0.000000957 0.000000668 0.000000101 33 1 -0.000000741 0.000001708 -0.000000145 34 1 0.000000532 -0.000000770 0.000000081 35 1 -0.000001486 -0.000001489 -0.000000157 36 1 -0.000000387 0.000000802 -0.000000081 37 1 0.000001510 -0.000000746 0.000000224 38 1 0.000001239 -0.000000701 0.000000179 39 1 0.000000789 -0.000000889 0.000000141 40 1 -0.000001307 -0.000000321 -0.000000167 41 1 -0.000000850 -0.000000105 -0.000000124 42 1 -0.000000359 0.000001502 -0.000000106 43 1 0.000000603 0.000001640 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000070 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.23D-11 DEPred=-4.39D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.09265759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07989 0.92011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000016 0.000004 NO Predicted change in Energy=-1.799324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669562 5.269922 7.278495 2 9 0 -1.115080 8.032211 3.889964 3 9 0 3.891429 9.710670 3.949338 4 8 0 3.114481 5.648246 4.846609 5 1 0 3.310376 5.419890 3.916269 6 7 0 5.280765 7.424248 0.936313 7 7 0 4.419027 6.009511 2.463425 8 7 0 4.982844 7.078434 3.075646 9 7 0 2.048245 7.513490 8.466230 10 7 0 -0.476383 9.384219 15.405886 11 6 0 4.621240 6.267881 1.183415 12 6 0 5.485260 7.908083 2.148359 13 6 0 4.947658 7.189114 4.523465 14 6 0 3.542158 6.942820 5.040573 15 6 0 2.431925 8.037997 4.930423 16 6 0 1.069220 7.566264 4.581818 17 6 0 0.118722 8.445183 4.213982 18 6 0 0.358923 9.865682 4.401135 19 6 0 1.646244 10.254510 4.347272 20 6 0 2.669024 9.406418 4.438411 21 6 0 3.080891 7.565692 6.292471 22 6 0 2.302074 6.892504 7.351525 23 6 0 1.021379 5.485232 8.851891 24 6 0 1.322219 6.728947 9.333541 25 6 0 0.937314 7.281650 10.646636 26 6 0 0.399024 6.469715 11.652112 27 6 0 0.031740 7.005741 12.875789 28 6 0 0.204915 8.373574 13.114538 29 6 0 0.748758 9.193469 12.120319 30 6 0 1.110751 8.647286 10.898924 31 6 0 -0.171925 8.933117 14.382034 32 1 0 4.280329 5.596840 0.408724 33 1 0 5.976184 8.836678 2.397685 34 1 0 0.844812 6.509522 4.642408 35 1 0 -0.460522 10.489158 4.752861 36 1 0 3.714619 8.343857 6.705539 37 1 0 0.453309 4.697131 9.323787 38 1 0 0.273954 5.404850 11.488654 39 1 0 -0.383032 6.370456 13.650109 40 1 0 0.883617 10.252700 12.308025 41 1 0 1.532987 9.275203 10.123529 42 1 0 5.318222 8.173750 4.796101 43 1 0 5.597741 6.424131 4.956768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183302 0.000000 3 F 5.978313 5.280708 0.000000 4 O 2.853943 4.948500 4.232261 0.000000 5 H 3.744239 5.139025 4.330070 0.977780 0.000000 6 N 7.609545 7.071103 4.029429 4.810133 4.096342 7 N 5.593876 6.062398 4.023043 2.740787 1.920290 8 N 5.649114 6.225550 2.980468 2.944915 2.500912 9 N 2.566653 5.587298 5.350443 4.209234 5.165102 10 N 9.358793 11.612593 12.265270 11.762234 12.730544 11 C 6.845314 6.583588 4.476131 4.009147 3.147371 12 C 6.916483 6.827378 3.005519 4.243584 3.747896 13 C 4.692483 6.153773 2.793473 2.416450 2.485866 14 C 3.363554 4.919404 2.995627 1.377117 1.907118 15 C 3.709027 3.696463 2.427038 2.486728 2.941881 16 C 3.592446 2.338147 3.600468 2.816381 3.173745 17 C 4.677460 1.340821 3.988083 4.147005 4.407685 18 C 5.578350 2.407404 3.564652 5.057501 5.358287 19 C 5.782623 3.573884 2.344135 4.860322 5.131145 20 C 5.116209 4.063087 1.351309 3.806431 4.071409 21 C 2.869608 4.857557 3.278441 2.401717 3.209901 22 C 1.743036 4.995826 4.694996 2.912522 3.871207 23 C 1.715247 5.972627 7.080010 4.522161 5.440969 24 C 2.544132 6.105035 6.669419 4.951028 5.917198 25 C 3.990941 7.101287 7.712376 6.406901 7.375325 26 C 4.709808 8.061318 9.057230 7.373154 8.331949 27 C 6.084836 9.116682 10.094324 8.707114 9.671473 28 C 6.770321 9.324789 9.968907 9.178870 10.147724 29 C 6.299631 8.518284 8.769767 8.430428 9.386598 30 C 4.982606 7.379577 7.560403 7.045545 8.000744 31 C 8.201849 10.572828 11.223038 10.607317 11.575898 32 H 7.356408 6.867351 5.441580 4.588754 3.643486 33 H 7.422335 7.291097 2.741842 4.934843 4.592066 34 H 3.027504 2.593440 4.473206 2.436164 2.791699 35 H 6.177096 2.685075 4.493459 6.018627 6.373150 36 H 3.736256 5.599159 3.081572 3.328980 4.061161 37 H 2.447566 6.565747 8.114244 5.294486 6.158447 38 H 4.437495 8.159199 9.405716 7.228042 8.158498 39 H 6.783936 9.927626 11.114541 9.500306 10.454305 40 H 7.123339 8.932475 8.899909 9.047126 9.983325 41 H 4.914788 6.885827 6.623633 6.595591 7.520148 42 H 5.282728 6.498346 2.261608 3.352193 3.519843 43 H 4.706719 6.984695 3.837676 2.603980 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626931 6.153010 0.000000 10 N 15.695693 14.242928 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426471 12 C 1.320973 2.200158 1.341864 7.203074 14.611030 13 C 3.610250 2.432011 1.452469 4.904815 12.355800 14 C 4.483244 2.877786 2.440267 3.780551 11.381952 15 C 4.944238 3.761569 3.296686 3.595031 10.954721 16 C 5.571982 4.258201 4.221727 4.006237 11.083966 17 C 6.199363 5.243049 5.179140 4.761588 11.246985 18 C 6.495392 5.925303 5.559345 4.991153 11.046904 19 C 5.731908 5.408994 4.778848 4.963931 11.294065 20 C 4.797382 4.301401 3.553927 4.493536 11.409627 21 C 5.792053 4.344410 3.768661 2.407137 9.950657 22 C 7.092975 5.399507 5.050171 1.301007 8.877005 23 C 9.195571 7.254748 7.183070 2.305865 7.771760 24 C 9.309509 7.570091 7.258344 1.376535 6.867228 25 C 10.638434 8.983629 8.586472 2.458066 5.391642 26 C 11.814012 10.040128 9.743599 3.736207 4.832338 27 C 13.049080 11.342754 10.980051 4.875276 3.509521 28 C 13.227798 11.695885 11.193093 5.073892 2.595351 29 C 12.196361 10.810368 10.208181 4.226508 3.511739 30 C 10.869151 9.437170 8.868939 2.842955 4.834747 31 C 14.587526 13.102577 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577829 16.182875 33 H 2.148062 3.228302 2.130206 7.348930 14.530958 34 H 5.852311 4.215802 4.461133 4.132531 11.218819 35 H 7.544673 7.008477 6.639000 5.379370 10.710186 36 H 6.048344 4.892943 4.047939 2.562488 9.713027 37 H 10.054413 8.032049 8.076296 3.348298 7.734666 38 H 11.853186 9.949974 9.785357 4.090173 5.634101 39 H 13.958140 12.179160 11.879105 5.838685 3.489160 40 H 12.516025 11.288043 10.588505 4.859941 3.492936 41 H 10.093404 8.813124 8.148616 2.473007 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149495 43 H 4.155089 2.788913 2.084426 5.109006 12.443519 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615561 1.517726 0.000000 15 C 4.686841 4.132748 2.686099 1.563381 0.000000 16 C 5.084465 5.053709 3.897169 2.591247 1.483585 17 C 5.847875 5.775379 4.999211 3.828872 2.455605 18 C 6.439351 5.931824 5.313706 4.368637 2.813880 19 C 5.895236 5.007893 4.508551 3.878459 2.422868 20 C 4.925095 3.926899 3.180542 2.682215 1.473387 21 C 5.491761 4.803320 2.599233 1.472408 1.580950 22 C 6.619234 6.183608 3.883943 2.623135 2.681557 23 C 8.507471 8.410337 6.087212 4.796356 4.887142 24 C 8.804582 8.387378 6.040893 4.837710 4.725728 25 C 10.205469 9.659034 7.320154 6.190958 5.956594 26 C 11.289883 10.874743 8.486767 7.335910 7.195367 27 C 12.582510 12.067844 9.693358 8.585896 8.363928 28 C 12.895331 12.180140 9.884488 8.852862 8.488341 29 C 11.965411 11.114255 8.908445 7.936706 7.474140 30 C 10.600765 9.810970 7.582519 6.567893 6.143268 31 C 14.292706 13.517294 11.244690 10.247857 9.844502 32 H 1.080122 3.133693 4.462259 4.879609 5.460916 33 H 3.147863 1.079564 2.879458 4.061532 4.428818 34 H 5.126834 5.450689 4.160449 2.760789 2.222187 35 H 7.508957 6.985536 6.339663 5.355441 3.795521 36 H 5.968710 4.908458 2.759577 2.182833 2.211310 37 H 9.279254 9.333676 7.032229 5.738469 5.863272 38 H 11.217917 10.984761 8.575602 7.390822 7.389228 39 H 13.433976 13.003515 10.601042 9.479390 9.313303 40 H 12.393771 11.396981 9.300611 8.416591 7.856920 41 H 9.925065 9.005155 6.882765 5.942492 5.413605 42 H 4.143624 2.666274 1.086811 2.174709 2.892608 43 H 3.900790 3.178353 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640674 3.723986 4.034380 3.615488 2.644891 22 C 3.105666 4.125775 4.617405 4.556175 3.865314 23 C 4.750422 5.575509 6.279842 6.589997 6.129375 24 C 4.831561 5.532066 5.924160 6.115346 5.739776 25 C 6.072926 6.588091 6.783660 7.001604 6.786422 26 C 7.186143 7.701093 8.006927 8.321113 8.112621 27 C 8.377381 8.781029 8.950200 9.268049 9.160124 28 C 8.614296 8.901262 8.841578 9.081867 9.078204 29 C 7.718775 7.966621 7.758198 7.896300 7.921142 30 C 6.409069 6.761170 6.653645 6.767131 6.689000 31 C 9.972610 10.183901 10.038417 10.283397 10.352325 32 H 5.621794 6.317596 7.038451 6.644130 5.774735 33 H 5.519302 6.145085 6.051966 4.955757 3.927655 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375911 4.345909 3.672900 2.713333 37 H 5.576517 6.345861 7.138300 7.554684 7.138184 38 H 7.280696 7.885973 8.374913 8.740807 8.453096 39 H 9.261366 9.674542 9.915172 10.283317 10.167965 40 H 8.182033 8.328609 7.933725 7.997199 8.113859 41 H 5.817741 6.132848 5.871361 5.859779 5.798997 42 H 4.297555 5.239021 5.254834 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319297 7.334488 9.050982 9.470186 10.900880 33 H 5.016721 6.466794 8.799947 8.614408 9.790481 34 H 2.972921 3.099936 4.335908 4.720465 6.054378 35 H 4.843415 5.226942 6.636065 6.188698 6.854097 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288755 4.841717 2.741829 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471626 3.735339 4.030221 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216418 7.363217 43 H 3.069494 4.100689 6.082483 6.126103 7.404696 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246253 13.629269 12.750263 11.375225 33 H 11.061269 12.185213 12.180844 11.044587 9.796907 34 H 7.023978 8.288298 8.698342 7.945562 6.617005 35 H 8.030842 8.852033 8.650789 7.577639 6.605716 36 H 6.242929 7.309319 7.307131 6.232015 4.945369 37 H 2.926790 4.257244 5.286561 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725867 9.766383 8.692755 7.427752 43 H 8.476814 9.696883 9.971565 9.082859 7.770760 31 32 33 34 35 31 C 0.000000 32 H 15.040169 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088007 5.528096 6.065098 0.000000 35 H 9.758357 8.079727 7.050442 4.189702 0.000000 36 H 8.624443 6.893186 4.890313 3.982096 5.084002 37 H 6.627243 9.743403 9.777980 5.035211 7.434785 38 H 4.584661 11.783579 11.266703 6.958251 8.471160 39 H 2.673483 14.059861 13.158227 9.092064 9.804629 40 H 2.675253 13.221500 11.231839 8.530802 7.677443 41 H 4.599849 10.745030 8.923171 6.177804 5.855923 42 H 11.072870 5.192953 2.573867 4.775424 6.225502 43 H 11.332241 4.806734 3.537303 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584385 2.284663 0.000000 39 H 8.301332 4.713443 2.456810 0.000000 40 H 6.560953 6.321012 4.954261 4.298536 0.000000 41 H 4.160478 4.771167 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826194 10.684083 8.967539 43 H 3.207756 6.965527 8.488060 10.552095 9.535297 41 42 43 41 H 0.000000 42 H 6.627419 0.000000 43 H 7.165630 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237901 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894724015 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553888790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000012 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001193 -0.000000264 0.000000117 2 9 -0.000000188 -0.000001832 0.000000053 3 9 -0.000001050 0.000000730 -0.000000252 4 8 0.000001009 0.000000377 0.000000186 5 1 0.000001093 0.000000423 0.000000147 6 7 -0.000000116 0.000001294 -0.000000047 7 7 0.000000790 0.000000869 0.000000006 8 7 0.000000185 0.000001269 0.000000083 9 7 0.000000099 0.000000033 0.000000019 10 7 -0.000000775 -0.000000844 -0.000000097 11 6 0.000000707 0.000000775 0.000000047 12 6 -0.000000283 0.000001379 -0.000000128 13 6 0.000000166 0.000001310 -0.000000088 14 6 0.000000170 0.000000347 -0.000000027 15 6 0.000000052 0.000000089 0.000000056 16 6 -0.000000117 -0.000000742 0.000000049 17 6 -0.000000631 -0.000001353 -0.000000029 18 6 -0.000001054 -0.000000784 -0.000000081 19 6 -0.000001568 -0.000000713 -0.000000125 20 6 -0.000001186 0.000000269 -0.000000152 21 6 -0.000000014 0.000000448 -0.000000170 22 6 0.000000270 0.000000155 0.000000117 23 6 0.000001131 -0.000000475 0.000000130 24 6 0.000000477 -0.000000277 0.000000065 25 6 0.000000215 -0.000000415 0.000000023 26 6 0.000000601 -0.000000589 0.000000102 27 6 0.000000354 -0.000000850 -0.000000017 28 6 -0.000000279 -0.000000606 -0.000000052 29 6 -0.000000630 -0.000000356 -0.000000153 30 6 -0.000000417 -0.000000264 -0.000000011 31 6 -0.000000610 -0.000000623 0.000000089 32 1 0.000000932 0.000000667 0.000000104 33 1 -0.000000725 0.000001688 -0.000000131 34 1 0.000000528 -0.000000854 0.000000067 35 1 -0.000001540 -0.000001547 -0.000000134 36 1 -0.000000388 0.000000801 -0.000000056 37 1 0.000001555 -0.000000715 0.000000208 38 1 0.000001132 -0.000000644 0.000000174 39 1 0.000000671 -0.000000870 0.000000112 40 1 -0.000001222 -0.000000312 -0.000000118 41 1 -0.000000771 -0.000000132 -0.000000060 42 1 -0.000000308 0.000001494 -0.000000065 43 1 0.000000543 0.000001641 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000682 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 0.000000094 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -3.32D-11 DEPred=-1.80D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.65095976D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36628 0.63372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.644024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669513 5.269947 7.278472 2 9 0 -1.115094 8.032202 3.889938 3 9 0 3.891403 9.710682 3.949312 4 8 0 3.114481 5.648255 4.846611 5 1 0 3.310399 5.419887 3.916279 6 7 0 5.280795 7.424223 0.936326 7 7 0 4.419081 6.009484 2.463450 8 7 0 4.982859 7.078434 3.075661 9 7 0 2.048230 7.513499 8.466225 10 7 0 -0.476318 9.384192 15.405920 11 6 0 4.621302 6.267840 1.183438 12 6 0 5.485261 7.908083 2.148367 13 6 0 4.947651 7.189134 4.523478 14 6 0 3.542147 6.942833 5.040571 15 6 0 2.431910 8.038002 4.930405 16 6 0 1.069208 7.566263 4.581793 17 6 0 0.118706 8.445178 4.213961 18 6 0 0.358898 9.865679 4.401122 19 6 0 1.646217 10.254511 4.347259 20 6 0 2.669002 9.406424 4.438392 21 6 0 3.080866 7.565709 6.292462 22 6 0 2.302046 6.892520 7.351513 23 6 0 1.021339 5.485251 8.851872 24 6 0 1.322199 6.728957 9.333532 25 6 0 0.937309 7.281653 10.646636 26 6 0 0.399007 6.469717 11.652105 27 6 0 0.031741 7.005736 12.875790 28 6 0 0.204946 8.373562 13.114555 29 6 0 0.748801 9.193458 12.120343 30 6 0 1.110776 8.647283 10.898940 31 6 0 -0.171876 8.933097 14.382060 32 1 0 4.280421 5.596776 0.408754 33 1 0 5.976156 8.836696 2.397683 34 1 0 0.844807 6.509519 4.642373 35 1 0 -0.460550 10.489148 4.752852 36 1 0 3.714585 8.343879 6.705532 37 1 0 0.453262 4.697152 9.323764 38 1 0 0.273913 5.404857 11.488634 39 1 0 -0.383041 6.370449 13.650104 40 1 0 0.883683 10.252684 12.308061 41 1 0 1.533021 9.275200 10.123550 42 1 0 5.318202 8.173778 4.796106 43 1 0 5.597737 6.424164 4.956800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183266 0.000000 3 F 5.978313 5.280703 0.000000 4 O 2.853944 4.948508 4.232265 0.000000 5 H 3.744240 5.139053 4.330078 0.977780 0.000000 6 N 7.609538 7.071128 4.029440 4.810125 4.096333 7 N 5.593878 6.062453 4.023071 2.740789 1.920289 8 N 5.649115 6.225571 2.980482 2.944913 2.500907 9 N 2.566653 5.587314 5.350458 4.209232 5.165103 10 N 9.358793 11.612655 12.265294 11.762231 12.730545 11 C 6.845311 6.583642 4.476156 4.009143 3.147365 12 C 6.916478 6.827383 3.005521 4.243577 3.747887 13 C 4.692490 6.153780 2.793480 2.416451 2.485863 14 C 3.363556 4.919407 2.995632 1.377117 1.907119 15 C 3.709016 3.696463 2.427039 2.486728 2.941890 16 C 3.592424 2.338148 3.600465 2.816385 3.173764 17 C 4.677427 1.340821 3.988080 4.147010 4.407710 18 C 5.578315 2.407405 3.564652 5.057505 5.358310 19 C 5.782596 3.573882 2.344135 4.860323 5.131162 20 C 5.116197 4.063086 1.351309 3.806433 4.071421 21 C 2.869608 4.857552 3.278449 2.401717 3.209903 22 C 1.743036 4.995820 4.695004 2.912521 3.871209 23 C 1.715247 5.972612 7.080016 4.522160 5.440969 24 C 2.544132 6.105044 6.669432 4.951026 5.917198 25 C 3.990941 7.101313 7.712392 6.406899 7.375326 26 C 4.709808 8.061334 9.057246 7.373150 8.331947 27 C 6.084836 9.116710 10.094342 8.707110 9.671471 28 C 6.770321 9.324838 9.968928 9.178867 10.147725 29 C 6.299632 8.518345 8.769790 8.430426 9.386601 30 C 4.982606 7.379629 7.560425 7.045543 8.000748 31 C 8.201849 10.572885 11.223060 10.607314 11.575899 32 H 7.356404 6.867424 5.441609 4.588752 3.643482 33 H 7.422329 7.291080 2.741824 4.934834 4.592055 34 H 3.027490 2.593440 4.473201 2.436167 2.791712 35 H 6.177053 2.685076 4.493459 6.018628 6.373172 36 H 3.736260 5.599153 3.081585 3.328979 4.061161 37 H 2.447566 6.565726 8.114248 5.294486 6.158447 38 H 4.437495 8.159195 9.405729 7.228038 8.158494 39 H 6.783935 9.927647 11.114558 9.500301 10.454302 40 H 7.123339 8.932550 8.899934 9.047125 9.983330 41 H 4.914788 6.885889 6.623656 6.595591 7.520154 42 H 5.282736 6.498344 2.261612 3.352193 3.519840 43 H 4.706731 6.984703 3.837683 2.603985 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626938 6.153008 0.000000 10 N 15.695699 14.242932 13.680439 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823768 15.426483 12 C 1.320973 2.200158 1.341865 7.203070 14.611025 13 C 3.610250 2.432010 1.452469 4.904805 12.355779 14 C 4.483242 2.877795 2.440268 3.780550 11.381949 15 C 4.944242 3.761595 3.296693 3.595044 10.954745 16 C 5.571989 4.258237 4.221738 4.006256 11.084009 17 C 6.199387 5.243102 5.179160 4.761601 11.247033 18 C 6.495428 5.925360 5.559369 4.991158 11.046945 19 C 5.731941 5.409045 4.778870 4.963934 11.294095 20 C 4.797400 4.301439 3.553943 4.493547 11.409653 21 C 5.792055 4.344420 3.768663 2.407137 9.950656 22 C 7.092974 5.399514 5.050171 1.301007 8.877004 23 C 9.195566 7.254750 7.183069 2.305865 7.771760 24 C 9.309508 7.570096 7.258341 1.376535 6.867228 25 C 10.638435 8.983634 8.586468 2.458066 5.391642 26 C 11.814011 10.040129 9.743594 3.736207 4.832338 27 C 13.049080 11.342755 10.980045 4.875276 3.509521 28 C 13.227802 11.695889 11.193087 5.073892 2.595351 29 C 12.196368 10.810376 10.208175 4.226506 3.511739 30 C 10.869158 9.437179 8.868934 2.842953 4.834747 31 C 14.587531 13.102581 12.563666 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577840 16.182894 33 H 2.148062 3.228303 2.130206 7.348922 14.530946 34 H 5.852303 4.215824 4.461135 4.132559 11.218870 35 H 7.544711 7.008534 6.639024 5.379368 10.710230 36 H 6.048349 4.892952 4.047942 2.562481 9.713015 37 H 10.054407 8.032050 8.076294 3.348298 7.734668 38 H 11.853181 9.949971 9.785353 4.090174 5.634100 39 H 13.958138 12.179158 11.879098 5.838685 3.489160 40 H 12.516035 11.288054 10.588499 4.859939 3.492937 41 H 10.093414 8.813136 8.148613 2.473005 5.652677 42 H 3.932064 3.306640 2.066921 4.959684 12.149474 43 H 4.155091 2.788904 2.084425 5.108984 12.443473 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061731 3.615556 1.517726 0.000000 15 C 4.686861 4.132743 2.686098 1.563380 0.000000 16 C 5.084495 5.053705 3.897172 2.591249 1.483586 17 C 5.847927 5.775385 4.999216 3.828874 2.455606 18 C 6.439411 5.931837 5.313710 4.368637 2.813880 19 C 5.895290 5.007905 4.508554 3.878458 2.422866 20 C 4.925131 3.926902 3.180544 2.682216 1.473386 21 C 5.491769 4.803318 2.599231 1.472408 1.580951 22 C 6.619239 6.183604 3.883940 2.623135 2.681559 23 C 8.507470 8.410333 6.087211 4.796356 4.887142 24 C 8.804586 8.387373 6.040885 4.837709 4.725737 25 C 10.205475 9.659030 7.320141 6.190957 5.956609 26 C 11.289885 10.874738 8.486757 7.335908 7.195378 27 C 12.582514 12.067839 9.693345 8.585894 8.363943 28 C 12.895341 12.180135 9.884469 8.852859 8.488362 29 C 11.965425 11.114250 8.908424 7.936704 7.474166 30 C 10.600778 9.810966 7.582501 6.567891 6.143291 31 C 14.292717 13.517289 11.244670 10.247855 9.844525 32 H 1.080122 3.133693 4.462258 4.879615 5.460943 33 H 3.147863 1.079564 2.879459 4.061523 4.428800 34 H 5.126846 5.450675 4.160450 2.760790 2.222188 35 H 7.509020 6.985550 6.339665 5.355438 3.795519 36 H 5.968718 4.908459 2.759575 2.182834 2.211310 37 H 9.279252 9.333671 7.032229 5.738469 5.863270 38 H 11.217914 10.984757 8.575598 7.390821 7.389234 39 H 13.433977 13.003509 10.601030 9.479388 9.313316 40 H 12.393789 11.396977 9.300587 8.416589 7.856949 41 H 9.925084 9.005152 6.882745 5.942491 5.413632 42 H 4.143626 2.666275 1.086811 2.174709 2.892603 43 H 3.900785 3.178359 1.093416 2.121670 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723980 4.034369 3.615479 2.644889 22 C 3.105668 4.125767 4.617391 4.556164 3.865313 23 C 4.750419 5.575494 6.279821 6.589980 6.129371 24 C 4.831575 5.532072 5.924157 6.115344 5.739782 25 C 6.072950 6.588111 6.783671 7.001612 6.786435 26 C 7.186160 7.701104 8.006929 8.321116 8.112631 27 C 8.377406 8.781050 8.950213 9.268059 9.160138 28 C 8.614332 8.901300 8.841608 9.081889 9.078225 29 C 7.718819 7.966670 7.758240 7.896330 7.921168 30 C 6.409109 6.761212 6.653679 6.767155 6.689023 31 C 9.972650 10.183945 10.038453 10.283424 10.352350 32 H 5.621834 6.317663 7.038528 6.644197 5.774780 33 H 5.519282 6.145069 6.051955 4.955746 3.927639 34 H 1.082004 2.111288 3.399723 3.841134 3.429483 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375904 4.345896 3.672888 2.713332 37 H 5.576511 6.345842 7.138275 7.554665 7.138179 38 H 7.280702 7.885969 8.374902 8.740800 8.453100 39 H 9.261386 9.674557 9.915179 10.283324 10.167977 40 H 8.182085 8.328669 7.933780 7.997239 8.113890 41 H 5.817788 6.132900 5.871406 5.859812 5.799025 42 H 4.297552 5.239018 5.254829 4.244335 2.943745 43 H 4.685360 5.886942 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825625 7.727407 6.625283 5.707724 4.232133 32 H 6.319308 7.334496 9.050983 9.470194 10.900891 33 H 5.016713 6.466787 8.799940 8.614400 9.790472 34 H 2.972926 3.099947 4.335916 4.720491 6.054413 35 H 4.843400 5.226922 6.636034 6.188688 6.854103 36 H 1.085254 2.125794 4.475723 3.903571 4.936991 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288757 4.841718 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077292 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735338 4.030222 2.674308 2.145395 42 H 2.759439 4.155590 6.491567 6.216413 7.363207 43 H 3.069488 4.100681 6.082480 6.126084 7.404668 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926455 13.246261 13.629285 12.750286 11.375247 33 H 11.061261 12.185204 12.180833 11.044575 9.796895 34 H 7.024006 8.288333 8.698388 7.945614 6.617054 35 H 8.030838 8.852042 8.650819 7.577682 6.605750 36 H 6.242926 7.309313 7.307121 6.232001 4.945355 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608544 9.725857 9.766366 8.692734 7.427733 43 H 8.476790 9.696852 9.971525 9.082814 7.770720 31 32 33 34 35 31 C 0.000000 32 H 15.040188 0.000000 33 H 13.469701 4.162744 0.000000 34 H 10.088056 5.528117 6.065074 0.000000 35 H 9.758395 8.079808 7.050432 4.189703 0.000000 36 H 8.624432 6.893197 4.890310 3.982101 5.083984 37 H 6.627245 9.743401 9.777973 5.035216 7.434750 38 H 4.584661 11.783577 11.266697 6.958267 8.471140 39 H 2.673483 14.059865 13.158219 9.092094 9.804631 40 H 2.675253 13.221529 11.231825 8.530860 7.677504 41 H 4.599849 10.745058 8.923158 6.177858 5.855971 42 H 11.072851 5.192955 2.573867 4.775421 6.225494 43 H 11.332197 4.806726 3.537314 4.764084 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284661 0.000000 39 H 8.301328 4.713443 2.456809 0.000000 40 H 6.560935 6.321014 4.954261 4.298536 0.000000 41 H 4.160459 4.771169 4.292826 4.954337 2.479759 42 H 2.499286 7.500283 8.826194 10.684075 8.967513 43 H 3.207746 6.965526 8.488047 10.552067 9.535246 41 42 43 41 H 0.000000 42 H 6.627397 0.000000 43 H 7.165586 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237882 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9882533229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9541698392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000035 0.000015 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001262 -0.000000214 0.000000192 2 9 -0.000000303 -0.000001921 0.000000029 3 9 -0.000001251 0.000000676 -0.000000119 4 8 0.000000925 0.000000349 0.000000094 5 1 0.000001073 0.000000377 0.000000073 6 7 0.000000039 0.000001165 0.000000006 7 7 0.000000717 0.000000924 0.000000158 8 7 0.000000139 0.000001133 -0.000000129 9 7 -0.000000006 0.000000076 -0.000000046 10 7 -0.000000794 -0.000000796 -0.000000104 11 6 0.000000518 0.000001004 -0.000000009 12 6 -0.000000168 0.000001421 -0.000000022 13 6 0.000000225 0.000001261 0.000000027 14 6 0.000000401 0.000000617 0.000000040 15 6 -0.000000469 0.000000074 0.000000010 16 6 0.000000066 -0.000000762 -0.000000010 17 6 -0.000000516 -0.000001108 -0.000000041 18 6 -0.000001295 -0.000001292 -0.000000148 19 6 -0.000001257 -0.000000351 -0.000000181 20 6 -0.000000863 0.000000122 -0.000000191 21 6 0.000000007 0.000000450 0.000000048 22 6 0.000000427 0.000000033 0.000000034 23 6 0.000001141 -0.000000472 0.000000216 24 6 0.000000476 -0.000000288 0.000000044 25 6 0.000000241 -0.000000374 0.000000044 26 6 0.000000671 -0.000000604 0.000000105 27 6 0.000000386 -0.000000708 0.000000085 28 6 -0.000000317 -0.000000617 -0.000000019 29 6 -0.000000749 -0.000000394 -0.000000078 30 6 -0.000000472 -0.000000302 -0.000000092 31 6 -0.000000570 -0.000000729 0.000000024 32 1 0.000000882 0.000000669 0.000000076 33 1 -0.000000726 0.000001655 -0.000000173 34 1 0.000000495 -0.000000854 0.000000134 35 1 -0.000001551 -0.000001452 -0.000000142 36 1 -0.000000391 0.000000773 -0.000000082 37 1 0.000001528 -0.000000730 0.000000214 38 1 0.000001222 -0.000000693 0.000000160 39 1 0.000000750 -0.000000868 0.000000130 40 1 -0.000001303 -0.000000291 -0.000000149 41 1 -0.000000815 -0.000000115 -0.000000104 42 1 -0.000000355 0.000001493 -0.000000113 43 1 0.000000577 0.000001662 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000047 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -6.37D-12 DEPred=-4.64D-11 R= 1.37D-01 Trust test= 1.37D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.01614596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82897 0.17103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000032 0.000004 NO Predicted change in Energy=-1.943866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669572 5.269922 7.278496 2 9 0 -1.115087 8.032202 3.889980 3 9 0 3.891417 9.710673 3.949325 4 8 0 3.114487 5.648248 4.846610 5 1 0 3.310385 5.419890 3.916271 6 7 0 5.280765 7.424245 0.936311 7 7 0 4.419035 6.009508 2.463427 8 7 0 4.982845 7.078437 3.075645 9 7 0 2.048246 7.513491 8.466228 10 7 0 -0.476385 9.384220 15.405884 11 6 0 4.621248 6.267874 1.183416 12 6 0 5.485257 7.908085 2.148354 13 6 0 4.947658 7.189121 4.523463 14 6 0 3.542159 6.942823 5.040572 15 6 0 2.431924 8.037997 4.930423 16 6 0 1.069218 7.566261 4.581823 17 6 0 0.118716 8.445177 4.213992 18 6 0 0.358913 9.865677 4.401144 19 6 0 1.646233 10.254507 4.347274 20 6 0 2.669016 9.406419 4.438407 21 6 0 3.080893 7.565696 6.292470 22 6 0 2.302078 6.892506 7.351524 23 6 0 1.021387 5.485231 8.851891 24 6 0 1.322222 6.728947 9.333540 25 6 0 0.937315 7.281650 10.646635 26 6 0 0.398999 6.469720 11.652101 27 6 0 0.031715 7.005746 12.875778 28 6 0 0.204915 8.373575 13.114536 29 6 0 0.748782 9.193464 12.120327 30 6 0 1.110776 8.647282 10.898932 31 6 0 -0.171926 8.933117 14.382032 32 1 0 4.280341 5.596828 0.408728 33 1 0 5.976175 8.836684 2.397677 34 1 0 0.844813 6.509519 4.642413 35 1 0 -0.460532 10.489151 4.752874 36 1 0 3.714619 8.343862 6.705537 37 1 0 0.453321 4.697127 9.323787 38 1 0 0.273908 5.404859 11.488636 39 1 0 -0.383077 6.370465 13.650090 40 1 0 0.883660 10.252692 12.308040 41 1 0 1.533030 9.275195 10.123544 42 1 0 5.318218 8.173760 4.796096 43 1 0 5.597744 6.424143 4.956769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978315 5.280707 0.000000 4 O 2.853941 4.948502 4.232262 0.000000 5 H 3.744237 5.139033 4.330071 0.977780 0.000000 6 N 7.609542 7.071117 4.029429 4.810132 4.096340 7 N 5.593873 6.062413 4.023046 2.740787 1.920289 8 N 5.649112 6.225559 2.980470 2.944914 2.500911 9 N 2.566653 5.587288 5.350449 4.209233 5.165102 10 N 9.358794 11.612577 12.265277 11.762233 12.730544 11 C 6.845312 6.583606 4.476133 4.009146 3.147369 12 C 6.916481 6.827386 3.005519 4.243583 3.747894 13 C 4.692481 6.153776 2.793476 2.416450 2.485865 14 C 3.363552 4.919405 2.995630 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486729 2.941885 16 C 3.592442 2.338148 3.600467 2.816383 3.173752 17 C 4.677455 1.340821 3.988082 4.147007 4.407692 18 C 5.578346 2.407405 3.564652 5.057503 5.358294 19 C 5.782620 3.573883 2.344135 4.860322 5.131149 20 C 5.116209 4.063087 1.351309 3.806432 4.071411 21 C 2.869608 4.857554 3.278446 2.401718 3.209902 22 C 1.743036 4.995820 4.695000 2.912522 3.871207 23 C 1.715247 5.972616 7.080013 4.522158 5.440967 24 C 2.544133 6.105022 6.669424 4.951026 5.917197 25 C 3.990941 7.101272 7.712381 6.406900 7.375324 26 C 4.709809 8.061287 9.057236 7.373155 8.331950 27 C 6.084836 9.116652 10.094330 8.707114 9.671473 28 C 6.770322 9.324773 9.968913 9.178869 10.147723 29 C 6.299632 8.518283 8.769773 8.430426 9.386597 30 C 4.982607 7.379580 7.560410 7.045542 8.000743 31 C 8.201850 10.572812 11.223044 10.607316 11.575898 32 H 7.356405 6.867372 5.441582 4.588753 3.643485 33 H 7.422332 7.291101 2.741840 4.934842 4.592064 34 H 3.027500 2.593440 4.473204 2.436166 2.791705 35 H 6.177092 2.685075 4.493459 6.018629 6.373157 36 H 3.736256 5.599157 3.081580 3.328980 4.061161 37 H 2.447566 6.565737 8.114246 5.294483 6.158444 38 H 4.437495 8.159155 9.405722 7.228045 8.158500 39 H 6.783936 9.927586 11.114546 9.500307 10.454305 40 H 7.123340 8.932486 8.899916 9.047123 9.983324 41 H 4.914789 6.885846 6.623640 6.595588 7.520146 42 H 5.282727 6.498346 2.261612 3.352193 3.519842 43 H 4.706716 6.984697 3.837679 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626932 6.153011 0.000000 10 N 15.695695 14.242928 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203075 14.611032 13 C 3.610250 2.432011 1.452469 4.904815 12.355800 14 C 4.483244 2.877788 2.440268 3.780551 11.381951 15 C 4.944241 3.761575 3.296689 3.595030 10.954719 16 C 5.571989 4.258211 4.221732 4.006231 11.083960 17 C 6.199375 5.243063 5.179147 4.761580 11.246973 18 C 6.495405 5.925317 5.559353 4.991146 11.046892 19 C 5.731918 5.409005 4.778854 4.963926 11.294058 20 C 4.797387 4.301408 3.553931 4.493537 11.409627 21 C 5.792054 4.344411 3.768661 2.407138 9.950657 22 C 7.092975 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254746 7.183068 2.305865 7.771761 24 C 9.309509 7.570091 7.258344 1.376535 6.867229 25 C 10.638434 8.983630 8.586472 2.458066 5.391642 26 C 11.814014 10.040130 9.743603 3.736209 4.832338 27 C 13.049082 11.342756 10.980054 4.875277 3.509521 28 C 13.227799 11.695886 11.193094 5.073892 2.595351 29 C 12.196361 10.810367 10.208178 4.226506 3.511739 30 C 10.869151 9.437169 8.868936 2.842952 4.834747 31 C 14.587527 13.102578 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182876 33 H 2.148062 3.228302 2.130206 7.348931 14.530960 34 H 5.852315 4.215810 4.461137 4.132526 11.218813 35 H 7.544686 7.008491 6.639007 5.379360 10.710170 36 H 6.048345 4.892944 4.047940 2.562489 9.713027 37 H 10.054409 8.032046 8.076293 3.348298 7.734669 38 H 11.853189 9.949978 9.785365 4.090177 5.634100 39 H 13.958143 12.179163 11.879110 5.838687 3.489160 40 H 12.516025 11.288042 10.588500 4.859938 3.492936 41 H 10.093403 8.813122 8.148610 2.473002 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149495 43 H 4.155089 2.788912 2.084426 5.109004 12.443517 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615561 1.517726 0.000000 15 C 4.686847 4.132750 2.686099 1.563381 0.000000 16 C 5.084476 5.053713 3.897171 2.591247 1.483585 17 C 5.847891 5.775386 4.999213 3.828872 2.455606 18 C 6.439368 5.931832 5.313708 4.368638 2.813880 19 C 5.895248 5.007899 4.508552 3.878459 2.422867 20 C 4.925103 3.926902 3.180542 2.682216 1.473387 21 C 5.491763 4.803321 2.599232 1.472408 1.580950 22 C 6.619235 6.183608 3.883942 2.623134 2.681556 23 C 8.507469 8.410336 6.087210 4.796355 4.887141 24 C 8.804582 8.387378 6.040892 4.837710 4.725726 25 C 10.205469 9.659035 7.320153 6.190958 5.956593 26 C 11.289885 10.874747 8.486773 7.335912 7.195363 27 C 12.582511 12.067848 9.693363 8.585897 8.363924 28 C 12.895333 12.180141 9.884487 8.852861 8.488339 29 C 11.965412 11.114253 8.908439 7.936704 7.474142 30 C 10.600766 9.810968 7.582513 6.567891 6.143270 31 C 14.292707 13.517295 11.244690 10.247857 9.844501 32 H 1.080122 3.133693 4.462259 4.879610 5.460923 33 H 3.147863 1.079564 2.879458 4.061532 4.428817 34 H 5.126842 5.450691 4.160450 2.760789 2.222188 35 H 7.508974 6.985544 6.339664 5.355441 3.795521 36 H 5.968712 4.908459 2.759576 2.182834 2.211310 37 H 9.279251 9.333674 7.032227 5.738467 5.863270 38 H 11.217919 10.984769 8.575614 7.390827 7.389222 39 H 13.433978 13.003521 10.601050 9.479393 9.313297 40 H 12.393772 11.396977 9.300601 8.416587 7.856922 41 H 9.925066 9.005150 6.882753 5.942488 5.413610 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723983 4.034378 3.615486 2.644891 22 C 3.105662 4.125769 4.617400 4.556172 3.865314 23 C 4.750416 5.575500 6.279835 6.589992 6.129374 24 C 4.831554 5.532056 5.924151 6.115341 5.739776 25 C 6.072919 6.588079 6.783649 7.001599 6.786421 26 C 7.186128 7.701069 8.006904 8.321100 8.112617 27 C 8.377367 8.781006 8.950178 9.268036 9.160121 28 C 8.614289 8.901250 8.841566 9.081860 9.078203 29 C 7.718776 7.966621 7.758199 7.896301 7.921145 30 C 6.409071 6.761172 6.653648 6.767134 6.689004 31 C 9.972604 10.183889 10.038405 10.283391 10.352325 32 H 5.621806 6.317615 7.038470 6.644144 5.774744 33 H 5.519303 6.145088 6.051970 4.955760 3.927656 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345907 3.672899 2.713335 37 H 5.576512 6.345853 7.138294 7.554680 7.138184 38 H 7.280675 7.885941 8.374883 8.740789 8.453090 39 H 9.261348 9.674512 9.915144 10.283301 10.167959 40 H 8.182039 8.328617 7.933735 7.997206 8.113864 41 H 5.817752 6.132864 5.871378 5.859791 5.799005 42 H 4.297555 5.239021 5.254834 4.244341 2.943749 43 H 4.685357 5.886939 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825627 7.727408 6.625283 5.707725 4.232133 32 H 6.319299 7.334489 9.050980 9.470186 10.900880 33 H 5.016721 6.466794 8.799946 8.614408 9.790483 34 H 2.972919 3.099933 4.335901 4.720459 6.054372 35 H 4.843412 5.226936 6.636056 6.188687 6.854083 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288761 4.841720 2.741826 2.737994 2.161346 39 H 8.219626 6.866915 5.077291 4.655015 3.405061 40 H 6.945132 6.153845 5.890044 4.632145 3.404443 41 H 4.471621 3.735336 4.030224 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216419 7.363218 43 H 3.069492 4.100687 6.082481 6.126101 7.404694 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926450 13.246253 13.629270 12.750265 11.375227 33 H 11.061274 12.185218 12.180846 11.044585 9.796904 34 H 7.023963 8.288285 8.698336 7.945563 6.617008 35 H 8.030813 8.852005 8.650774 7.577639 6.605719 36 H 6.242935 7.309324 7.307132 6.232011 4.945364 37 H 2.926788 4.257243 5.286564 5.303299 4.303145 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608558 9.725874 9.766384 8.692750 7.427745 43 H 8.476821 9.696889 9.971563 9.082848 7.770748 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.088001 5.528106 6.065099 0.000000 35 H 9.758341 8.079747 7.050447 4.189702 0.000000 36 H 8.624444 6.893188 4.890314 3.982095 5.083999 37 H 6.627246 9.743399 9.777978 5.035205 7.434778 38 H 4.584661 11.783578 11.266712 6.958230 8.471122 39 H 2.673483 14.059860 13.158235 9.092046 9.804593 40 H 2.675253 13.221503 11.231834 8.530808 7.677454 41 H 4.599849 10.745034 8.923164 6.177815 5.855943 42 H 11.072871 5.192954 2.573867 4.775424 6.225501 43 H 11.332238 4.806733 3.537304 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584395 2.284654 0.000000 39 H 8.301339 4.713441 2.456809 0.000000 40 H 6.560945 6.321017 4.954261 4.298536 0.000000 41 H 4.160466 4.771172 4.292826 4.954337 2.479759 42 H 2.499286 7.500279 8.826209 10.684094 8.967528 43 H 3.207752 6.965524 8.488077 10.552106 9.535280 41 42 43 41 H 0.000000 42 H 6.627406 0.000000 43 H 7.165609 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237901 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894972854 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9554137697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000053 -0.000028 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2632 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001087 -0.000000237 0.000000116 2 9 -0.000000392 -0.000001935 -0.000000020 3 9 -0.000000937 0.000000743 -0.000000230 4 8 0.000000990 0.000000410 0.000000075 5 1 0.000001059 0.000000367 0.000000127 6 7 -0.000000011 0.000001128 -0.000000177 7 7 0.000000844 0.000000763 -0.000000025 8 7 0.000000149 0.000001215 0.000000109 9 7 0.000000148 -0.000000011 0.000000174 10 7 -0.000000748 -0.000000808 0.000000027 11 6 0.000000589 0.000000872 0.000000103 12 6 -0.000000339 0.000001513 -0.000000072 13 6 0.000000015 0.000001264 0.000000035 14 6 0.000000330 0.000000890 -0.000000036 15 6 -0.000000391 -0.000000407 -0.000000081 16 6 -0.000000038 -0.000000629 -0.000000004 17 6 -0.000000175 -0.000001169 0.000000018 18 6 -0.000001229 -0.000001100 -0.000000067 19 6 -0.000001787 -0.000000270 -0.000000195 20 6 -0.000000947 -0.000000101 0.000000046 21 6 0.000000012 0.000000397 -0.000000048 22 6 0.000000369 0.000000118 -0.000000015 23 6 0.000001057 -0.000000429 0.000000118 24 6 0.000000531 -0.000000221 0.000000096 25 6 0.000000189 -0.000000397 0.000000067 26 6 0.000000666 -0.000000595 0.000000074 27 6 0.000000453 -0.000000553 0.000000132 28 6 -0.000000271 -0.000000542 0.000000017 29 6 -0.000000807 -0.000000472 0.000000036 30 6 -0.000000535 -0.000000283 -0.000000003 31 6 -0.000000520 -0.000000831 -0.000000357 32 1 0.000001013 0.000000667 0.000000131 33 1 -0.000000743 0.000001762 -0.000000127 34 1 0.000000544 -0.000000745 0.000000052 35 1 -0.000001441 -0.000001548 -0.000000156 36 1 -0.000000379 0.000000827 -0.000000060 37 1 0.000001510 -0.000000742 0.000000227 38 1 0.000001215 -0.000000685 0.000000175 39 1 0.000000777 -0.000000894 0.000000118 40 1 -0.000001279 -0.000000362 -0.000000176 41 1 -0.000000837 -0.000000111 -0.000000122 42 1 -0.000000347 0.000001499 -0.000000100 43 1 0.000000603 0.000001637 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000104 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.00D-11 DEPred=-1.94D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.01918056D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28737 0.71263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000038 0.000004 NO Predicted change in Energy=-4.693516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669514 5.269939 7.278481 2 9 0 -1.115076 8.032215 3.889911 3 9 0 3.891432 9.710674 3.949348 4 8 0 3.114472 5.648249 4.846610 5 1 0 3.310376 5.419890 3.916273 6 7 0 5.280787 7.424239 0.936328 7 7 0 4.419046 6.009501 2.463439 8 7 0 4.982850 7.078431 3.075660 9 7 0 2.048230 7.513493 8.466229 10 7 0 -0.476329 9.384199 15.405917 11 6 0 4.621268 6.267868 1.183429 12 6 0 5.485268 7.908080 2.148374 13 6 0 4.947652 7.189115 4.523478 14 6 0 3.542148 6.942824 5.040575 15 6 0 2.431916 8.037999 4.930412 16 6 0 1.069215 7.566267 4.581791 17 6 0 0.118722 8.445187 4.213944 18 6 0 0.358921 9.865685 4.401101 19 6 0 1.646242 10.254514 4.347253 20 6 0 2.669021 9.406421 4.438404 21 6 0 3.080871 7.565697 6.292468 22 6 0 2.302048 6.892511 7.351519 23 6 0 1.021338 5.485247 8.851880 24 6 0 1.322199 6.728954 9.333537 25 6 0 0.937308 7.281652 10.646639 26 6 0 0.399050 6.469708 11.652125 27 6 0 0.031781 7.005729 12.875809 28 6 0 0.204939 8.373565 13.114555 29 6 0 0.748750 9.193468 12.120325 30 6 0 1.110729 8.647291 10.898924 31 6 0 -0.171885 8.933101 14.382058 32 1 0 4.280370 5.596821 0.408738 33 1 0 5.976182 8.836680 2.397700 34 1 0 0.844806 6.509525 4.642377 35 1 0 -0.460528 10.489162 4.752817 36 1 0 3.714594 8.343865 6.705539 37 1 0 0.453258 4.697151 9.323773 38 1 0 0.273997 5.404841 11.488669 39 1 0 -0.382965 6.370437 13.650138 40 1 0 0.883596 10.252701 12.308029 41 1 0 1.532941 9.275214 10.123520 42 1 0 5.318214 8.173752 4.796114 43 1 0 5.597732 6.424134 4.956789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978308 5.280709 0.000000 4 O 2.853948 4.948499 4.232261 0.000000 5 H 3.744243 5.139023 4.330075 0.977780 0.000000 6 N 7.609547 7.071092 4.029439 4.810131 4.096340 7 N 5.593882 6.062401 4.023056 2.740788 1.920291 8 N 5.649119 6.225545 2.980474 2.944914 2.500911 9 N 2.566653 5.587331 5.350440 4.209234 5.165103 10 N 9.358792 11.612676 12.265272 11.762233 12.730546 11 C 6.845318 6.583586 4.476146 4.009146 3.147370 12 C 6.916485 6.827364 3.005522 4.243581 3.747894 13 C 4.692491 6.153771 2.793472 2.416450 2.485866 14 C 3.363558 4.919404 2.995625 1.377117 1.907119 15 C 3.709022 3.696462 2.427038 2.486727 2.941881 16 C 3.592439 2.338147 3.600468 2.816380 3.173744 17 C 4.677450 1.340821 3.988083 4.147003 4.407684 18 C 5.578338 2.407404 3.564652 5.057500 5.358287 19 C 5.782614 3.573885 2.344135 4.860322 5.131148 20 C 5.116203 4.063087 1.351309 3.806430 4.071411 21 C 2.869609 4.857560 3.278436 2.401717 3.209902 22 C 1.743036 4.995837 4.694992 2.912523 3.871208 23 C 1.715247 5.972641 7.080006 4.522164 5.440973 24 C 2.544132 6.105069 6.669416 4.951029 5.917200 25 C 3.990940 7.101338 7.712373 6.406902 7.375327 26 C 4.709808 8.061388 9.057227 7.373151 8.331948 27 C 6.084835 9.116761 10.094323 8.707111 9.671472 28 C 6.770320 9.324860 9.968907 9.178869 10.147725 29 C 6.299630 8.518338 8.769768 8.430430 9.386602 30 C 4.982605 7.379620 7.560403 7.045548 8.000749 31 C 8.201848 10.572907 11.223039 10.607317 11.575900 32 H 7.356412 6.867354 5.441597 4.588755 3.643487 33 H 7.422335 7.291077 2.741835 4.934839 4.592063 34 H 3.027501 2.593439 4.473206 2.436163 2.791696 35 H 6.177082 2.685075 4.493458 6.018625 6.373150 36 H 3.736260 5.599160 3.081562 3.328980 4.061161 37 H 2.447567 6.565758 8.114240 5.294491 6.158452 38 H 4.437494 8.159274 9.405711 7.228036 8.158493 39 H 6.783935 9.927715 11.114539 9.500302 10.454303 40 H 7.123338 8.932523 8.899911 9.047130 9.983331 41 H 4.914786 6.885850 6.623633 6.595597 7.520154 42 H 5.282735 6.498343 2.261602 3.352193 3.519843 43 H 4.706732 6.984694 3.837674 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626934 6.153008 0.000000 10 N 15.695694 14.242929 13.680440 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426476 12 C 1.320973 2.200158 1.341864 7.203070 14.611023 13 C 3.610250 2.432011 1.452469 4.904809 12.355785 14 C 4.483243 2.877790 2.440267 3.780550 11.381950 15 C 4.944236 3.761575 3.296686 3.595041 10.954741 16 C 5.571975 4.258204 4.221724 4.006259 11.084010 17 C 6.199355 5.243054 5.179136 4.761616 11.247048 18 C 6.495389 5.925311 5.559343 4.991176 11.046966 19 C 5.731909 5.409005 4.778850 4.963945 11.294104 20 C 4.797385 4.301411 3.553929 4.493543 11.409647 21 C 5.792053 4.344413 3.768662 2.407136 9.950656 22 C 7.092975 5.399511 5.050172 1.301008 8.877005 23 C 9.195572 7.254753 7.183072 2.305866 7.771758 24 C 9.309509 7.570094 7.258342 1.376535 6.867228 25 C 10.638434 8.983632 8.586468 2.458066 5.391641 26 C 11.814008 10.040126 9.743589 3.736204 4.832338 27 C 13.049078 11.342752 10.980041 4.875274 3.509521 28 C 13.227798 11.695887 11.193088 5.073892 2.595351 29 C 12.196365 10.810374 10.208181 4.226510 3.511738 30 C 10.869156 9.437177 8.868940 2.842958 4.834746 31 C 14.587527 13.102579 12.563667 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182886 33 H 2.148062 3.228303 2.130207 7.348923 14.530945 34 H 5.852301 4.215802 4.461128 4.132556 11.218865 35 H 7.544669 7.008485 6.638999 5.379396 10.710263 36 H 6.048344 4.892946 4.047940 2.562482 9.713017 37 H 10.054415 8.032056 8.076299 3.348298 7.734664 38 H 11.853177 9.949966 9.785342 4.090167 5.634102 39 H 13.958135 12.179155 11.879092 5.838682 3.489160 40 H 12.516032 11.288052 10.588509 4.859945 3.492935 41 H 10.093411 8.813134 8.148623 2.473014 5.652677 42 H 3.932063 3.306639 2.066921 4.959685 12.149478 43 H 4.155089 2.788910 2.084426 5.108996 12.443491 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686844 4.132744 2.686099 1.563381 0.000000 16 C 5.084465 5.053699 3.897168 2.591247 1.483584 17 C 5.847876 5.775367 4.999209 3.828871 2.455605 18 C 6.439356 5.931815 5.313705 4.368636 2.813879 19 C 5.895245 5.007888 4.508551 3.878459 2.422869 20 C 4.925103 3.926895 3.180541 2.682214 1.473386 21 C 5.491764 4.803318 2.599233 1.472408 1.580952 22 C 6.619236 6.183606 3.883943 2.623136 2.681560 23 C 8.507475 8.410337 6.087214 4.796359 4.887145 24 C 8.804585 8.387374 6.040888 4.837710 4.725736 25 C 10.205472 9.659030 7.320145 6.190957 5.956607 26 C 11.289883 10.874733 8.486751 7.335905 7.195381 27 C 12.582511 12.067834 9.693341 8.585892 8.363945 28 C 12.895335 12.180134 9.884475 8.852860 8.488358 29 C 11.965418 11.114254 8.908440 7.936708 7.474156 30 C 10.600772 9.810970 7.582517 6.567896 6.143281 31 C 14.292711 13.517288 11.244676 10.247856 9.844521 32 H 1.080122 3.133693 4.462259 4.879612 5.460922 33 H 3.147863 1.079564 2.879458 4.061527 4.428808 34 H 5.126830 5.450678 4.160448 2.760790 2.222187 35 H 7.508961 6.985527 6.339662 5.355440 3.795520 36 H 5.968711 4.908457 2.759578 2.182833 2.211310 37 H 9.279259 9.333677 7.032232 5.738473 5.863273 38 H 11.217912 10.984747 8.575580 7.390813 7.389241 39 H 13.433976 13.003503 10.601021 9.479384 9.313321 40 H 12.393781 11.396983 9.300610 8.416595 7.856935 41 H 9.925075 9.005160 6.882771 5.942499 5.413615 42 H 4.143624 2.666274 1.086811 2.174709 2.892608 43 H 3.900788 3.178354 1.093416 2.121671 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640677 3.723988 4.034380 3.615488 2.644889 22 C 3.105675 4.125783 4.617410 4.556178 3.865313 23 C 4.750431 5.575519 6.279846 6.589998 6.129374 24 C 4.831582 5.532093 5.924181 6.115358 5.739781 25 C 6.072956 6.588131 6.783694 7.001626 6.786432 26 C 7.186181 7.701146 8.006974 8.321142 8.112634 27 C 8.377423 8.781089 8.950255 9.268083 9.160140 28 C 8.614335 8.901317 8.841630 9.081900 9.078220 29 C 7.718807 7.966664 7.758239 7.896326 7.921156 30 C 6.409095 6.761204 6.653676 6.767150 6.689011 31 C 9.972653 10.183961 10.038475 10.283435 10.352344 32 H 5.621797 6.317601 7.038461 6.644143 5.774747 33 H 5.519287 6.145067 6.051949 4.955743 3.927645 34 H 1.082004 2.111288 3.399722 3.841138 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480372 4.375912 4.345908 3.672897 2.713328 37 H 5.576524 6.345867 7.138301 7.554683 7.138183 38 H 7.280735 7.886028 8.374961 8.740836 8.453107 39 H 9.261412 9.674608 9.915233 10.283356 10.167982 40 H 8.182062 8.328647 7.933762 7.997224 8.113873 41 H 5.817758 6.132867 5.871377 5.859789 5.799003 42 H 4.297553 5.239018 5.254832 4.244340 2.943748 43 H 4.685356 5.886937 6.292711 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092559 4.721799 3.032784 2.509036 1.399992 27 C 7.276736 5.973669 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213375 4.271897 2.796291 29 C 6.484778 5.518030 4.950549 3.764155 2.421228 30 C 5.125498 4.133107 3.767877 2.484989 1.399533 31 C 8.825626 7.727408 6.625281 5.707724 4.232133 32 H 6.319301 7.334492 9.050988 9.470193 10.900887 33 H 5.016717 6.466790 8.799944 8.614401 9.790473 34 H 2.972925 3.099948 4.335922 4.720491 6.054411 35 H 4.843416 5.226947 6.636069 6.188722 6.854138 36 H 1.085254 2.125795 4.475723 3.903571 4.936991 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288747 4.841711 2.741832 2.737991 2.161346 39 H 8.219617 6.866911 5.077294 4.655015 3.405061 40 H 6.945141 6.153851 5.890039 4.632145 3.404443 41 H 4.471632 3.735343 4.030217 2.674308 2.145395 42 H 2.759441 4.155590 6.491567 6.216413 7.363208 43 H 3.069495 4.100688 6.082485 6.126094 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926456 13.246260 13.629278 12.750274 11.375236 33 H 11.061255 12.185199 12.180833 11.044582 9.796903 34 H 7.024020 8.288343 8.698383 7.945595 6.617033 35 H 8.030899 8.852101 8.650853 7.577689 6.605753 36 H 6.242917 7.309306 7.307123 6.232012 4.945367 37 H 2.926794 4.257245 5.286559 5.303290 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608533 9.725849 9.766369 8.692749 7.427749 43 H 8.476786 9.696853 9.971542 9.082846 7.770752 31 32 33 34 35 31 C 0.000000 32 H 15.040180 0.000000 33 H 13.469702 4.162744 0.000000 34 H 10.088050 5.528095 6.065084 0.000000 35 H 9.758429 8.079736 7.050426 4.189702 0.000000 36 H 8.624434 6.893189 4.890309 3.982100 5.084001 37 H 6.627241 9.743410 9.777979 5.035223 7.434785 38 H 4.584662 11.783580 11.266684 6.958295 8.471219 39 H 2.673483 14.059867 13.158209 9.092113 9.804705 40 H 2.675253 13.221514 11.231838 8.530832 7.677488 41 H 4.599849 10.745043 8.923172 6.177822 5.855941 42 H 11.072855 5.192954 2.573866 4.775423 6.225501 43 H 11.332215 4.806731 3.537307 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584368 2.284674 0.000000 39 H 8.301317 4.713448 2.456811 0.000000 40 H 6.560953 6.321005 4.954261 4.298536 0.000000 41 H 4.160483 4.771160 4.292826 4.954337 2.479760 42 H 2.499288 7.500283 8.826171 10.684060 8.967538 43 H 3.207757 6.965532 8.488026 10.552059 9.535289 41 42 43 41 H 0.000000 42 H 6.627425 0.000000 43 H 7.165633 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9884865262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9544030224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000067 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1802 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2428 2003. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001279 -0.000000190 0.000000077 2 9 -0.000000069 -0.000001746 0.000000056 3 9 -0.000001131 0.000000769 -0.000000207 4 8 0.000001043 0.000000405 0.000000360 5 1 0.000001164 0.000000474 0.000000147 6 7 -0.000000260 0.000001381 0.000000153 7 7 0.000000658 0.000000902 -0.000000038 8 7 0.000000250 0.000001366 0.000000218 9 7 0.000000171 0.000000067 -0.000000176 10 7 -0.000000830 -0.000000819 -0.000000038 11 6 0.000000846 0.000000760 -0.000000081 12 6 -0.000000161 0.000001278 -0.000000367 13 6 0.000000257 0.000001378 -0.000000106 14 6 -0.000000023 -0.000000185 -0.000000029 15 6 0.000000361 0.000000650 0.000000192 16 6 -0.000000104 -0.000000832 0.000000168 17 6 -0.000000838 -0.000001563 -0.000000018 18 6 -0.000001000 -0.000000525 -0.000000136 19 6 -0.000001392 -0.000001047 -0.000000074 20 6 -0.000001422 0.000000337 -0.000000256 21 6 -0.000000063 0.000000528 -0.000000437 22 6 0.000000216 0.000000199 0.000000228 23 6 0.000001152 -0.000000629 0.000000138 24 6 0.000000417 -0.000000326 0.000000071 25 6 0.000000231 -0.000000462 -0.000000024 26 6 0.000000578 -0.000000652 0.000000313 27 6 0.000000423 -0.000000814 -0.000000043 28 6 -0.000000376 -0.000000494 0.000000201 29 6 -0.000000715 -0.000000448 -0.000000112 30 6 -0.000000426 -0.000000042 0.000000059 31 6 -0.000000452 -0.000000777 -0.000000334 32 1 0.000000863 0.000000681 0.000000129 33 1 -0.000000692 0.000001614 -0.000000113 34 1 0.000000513 -0.000000843 0.000000086 35 1 -0.000001620 -0.000001550 -0.000000166 36 1 -0.000000451 0.000000713 -0.000000064 37 1 0.000001582 -0.000000677 0.000000194 38 1 0.000001147 -0.000000615 0.000000194 39 1 0.000000710 -0.000000862 0.000000048 40 1 -0.000001254 -0.000000336 -0.000000166 41 1 -0.000000807 -0.000000142 -0.000000057 42 1 -0.000000262 0.000001428 -0.000000050 43 1 0.000000485 0.000001644 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 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 0.000000422 RMS 0.000000113 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 4.91D-11 DEPred=-4.69D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.46725416D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39066 0.60934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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0.02304 D91 0.00912 0.00000 -0.00000 -0.00000 -0.00000 0.00912 D92 -3.11926 -0.00000 -0.00000 -0.00000 -0.00001 -3.11927 D93 3.13366 -0.00000 -0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000047 0.000004 NO Predicted change in Energy=-4.048215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669496 5.269958 7.278463 2 9 0 -1.115101 8.032195 3.889929 3 9 0 3.891388 9.710688 3.949297 4 8 0 3.114482 5.648260 4.846613 5 1 0 3.310413 5.419886 3.916285 6 7 0 5.280806 7.424211 0.936331 7 7 0 4.419107 6.009471 2.463462 8 7 0 4.982865 7.078434 3.075667 9 7 0 2.048223 7.513504 8.466223 10 7 0 -0.476292 9.384180 15.405933 11 6 0 4.621331 6.267819 1.183449 12 6 0 5.485260 7.908083 2.148368 13 6 0 4.947648 7.189145 4.523482 14 6 0 3.542142 6.942840 5.040569 15 6 0 2.431903 8.038006 4.930397 16 6 0 1.069202 7.566262 4.581784 17 6 0 0.118697 8.445175 4.213954 18 6 0 0.358885 9.865676 4.401116 19 6 0 1.646202 10.254510 4.347253 20 6 0 2.668990 9.406428 4.438383 21 6 0 3.080855 7.565718 6.292457 22 6 0 2.302035 6.892528 7.351508 23 6 0 1.021326 5.485259 8.851864 24 6 0 1.322191 6.728962 9.333529 25 6 0 0.937308 7.281654 10.646636 26 6 0 0.398992 6.469719 11.652098 27 6 0 0.031732 7.005735 12.875787 28 6 0 0.204959 8.373557 13.114562 29 6 0 0.748827 9.193451 12.120357 30 6 0 1.110795 8.647279 10.898949 31 6 0 -0.171855 8.933088 14.382070 32 1 0 4.280464 5.596743 0.408769 33 1 0 5.976140 8.836706 2.397680 34 1 0 0.844805 6.509517 4.642361 35 1 0 -0.460565 10.489143 4.752849 36 1 0 3.714571 8.343891 6.705529 37 1 0 0.453249 4.697160 9.323755 38 1 0 0.273880 5.404863 11.488619 39 1 0 -0.383060 6.370449 13.650096 40 1 0 0.883726 10.252673 12.308083 41 1 0 1.533050 9.275195 10.123565 42 1 0 5.318192 8.173792 4.796106 43 1 0 5.597735 6.424182 4.956814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183252 0.000000 3 F 5.978313 5.280701 0.000000 4 O 2.853943 4.948511 4.232267 0.000000 5 H 3.744239 5.139069 4.330082 0.977780 0.000000 6 N 7.609534 7.071140 4.029445 4.810121 4.096327 7 N 5.593878 6.062482 4.023084 2.740789 1.920288 8 N 5.649114 6.225583 2.980489 2.944912 2.500904 9 N 2.566653 5.587318 5.350466 4.209230 5.165103 10 N 9.358793 11.612678 12.265307 11.762228 12.730545 11 C 6.845308 6.583670 4.476168 4.009141 3.147362 12 C 6.916475 6.827386 3.005521 4.243573 3.747881 13 C 4.692491 6.153784 2.793485 2.416451 2.485861 14 C 3.363555 4.919409 2.995636 1.377116 1.907119 15 C 3.709011 3.696464 2.427040 2.486728 2.941896 16 C 3.592415 2.338148 3.600464 2.816387 3.173775 17 C 4.677413 1.340821 3.988079 4.147013 4.407724 18 C 5.578302 2.407405 3.564652 5.057508 5.358323 19 C 5.782586 3.573881 2.344136 4.860324 5.131172 20 C 5.116192 4.063086 1.351309 3.806434 4.071428 21 C 2.869608 4.857550 3.278454 2.401717 3.209904 22 C 1.743036 4.995817 4.695009 2.912520 3.871209 23 C 1.715247 5.972605 7.080019 4.522158 5.440968 24 C 2.544132 6.105046 6.669439 4.951024 5.917198 25 C 3.990941 7.101322 7.712402 6.406897 7.375326 26 C 4.709809 8.061332 9.057254 7.373148 8.331946 27 C 6.084836 9.116715 10.094351 8.707108 9.671470 28 C 6.770321 9.324856 9.968940 9.178865 10.147725 29 C 6.299632 8.518373 8.769802 8.430424 9.386602 30 C 4.982607 7.379655 7.560436 7.045542 8.000749 31 C 8.201849 10.572906 11.223072 10.607311 11.575899 32 H 7.356401 6.867461 5.441624 4.588750 3.643480 33 H 7.422325 7.291073 2.741815 4.934830 4.592050 34 H 3.027483 2.593441 4.473198 2.436168 2.791721 35 H 6.177036 2.685077 4.493460 6.018629 6.373184 36 H 3.736261 5.599150 3.081592 3.328979 4.061161 37 H 2.447566 6.565717 8.114251 5.294484 6.158446 38 H 4.437495 8.159181 9.405736 7.228037 8.158493 39 H 6.783935 9.927645 11.114567 9.500299 10.454300 40 H 7.123340 8.932589 8.899948 9.047123 9.983332 41 H 4.914789 6.885925 6.623669 6.595590 7.520156 42 H 5.282739 6.498343 2.261615 3.352194 3.519839 43 H 4.706734 6.984706 3.837686 2.603987 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194928 6.626941 6.153007 0.000000 10 N 15.695702 14.242934 13.680436 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823772 15.426488 12 C 1.320972 2.200158 1.341865 7.203069 14.611023 13 C 3.610250 2.432010 1.452469 4.904801 12.355770 14 C 4.483241 2.877799 2.440269 3.780549 11.381947 15 C 4.944245 3.761609 3.296697 3.595049 10.954755 16 C 5.571994 4.258257 4.221744 4.006262 11.084024 17 C 6.199400 5.243129 5.179171 4.761604 11.247051 18 C 6.495445 5.925389 5.559382 4.991159 11.046961 19 C 5.731957 5.409069 4.778882 4.963935 11.294108 20 C 4.797409 4.301458 3.553951 4.493552 11.409665 21 C 5.792055 4.344425 3.768664 2.407137 9.950655 22 C 7.092973 5.399517 5.050171 1.301007 8.877004 23 C 9.195563 7.254750 7.183067 2.305865 7.771761 24 C 9.309508 7.570097 7.258340 1.376535 6.867228 25 C 10.638436 8.983635 8.586466 2.458066 5.391641 26 C 11.814010 10.040129 9.743593 3.736209 4.832337 27 C 13.049081 11.342756 10.980043 4.875276 3.509520 28 C 13.227804 11.695891 11.193085 5.073891 2.595351 29 C 12.196372 10.810379 10.208172 4.226505 3.511739 30 C 10.869161 9.437182 8.868932 2.842952 4.834746 31 C 14.587533 13.102583 12.563663 6.476204 1.159510 32 H 2.149103 2.100317 3.130675 8.577846 16.182903 33 H 2.148062 3.228303 2.130206 7.348919 14.530942 34 H 5.852301 4.215837 4.461137 4.132569 11.218889 35 H 7.544730 7.008563 6.639036 5.379367 10.710248 36 H 6.048351 4.892956 4.047944 2.562479 9.713010 37 H 10.054402 8.032049 8.076292 3.348298 7.734669 38 H 11.853180 9.949971 9.785354 4.090176 5.634099 39 H 13.958138 12.179158 11.879097 5.838686 3.489159 40 H 12.516040 11.288058 10.588495 4.859937 3.492937 41 H 10.093418 8.813141 8.148610 2.473003 5.652677 42 H 3.932065 3.306640 2.066921 4.959681 12.149466 43 H 4.155092 2.788899 2.084425 5.108973 12.443451 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539108 0.000000 14 C 4.061733 3.615554 1.517726 0.000000 15 C 4.686872 4.132741 2.686097 1.563380 0.000000 16 C 5.084511 5.053704 3.897174 2.591249 1.483586 17 C 5.847953 5.775388 4.999219 3.828875 2.455606 18 C 6.439442 5.931843 5.313713 4.368638 2.813880 19 C 5.895316 5.007911 4.508555 3.878458 2.422865 20 C 4.925149 3.926904 3.180545 2.682217 1.473386 21 C 5.491773 4.803317 2.599230 1.472408 1.580950 22 C 6.619241 6.183602 3.883939 2.623135 2.681560 23 C 8.507469 8.410330 6.087210 4.796355 4.887141 24 C 8.804588 8.387372 6.040882 4.837709 4.725741 25 C 10.205478 9.659028 7.320136 6.190956 5.956615 26 C 11.289886 10.874737 8.486755 7.335908 7.195382 27 C 12.582515 12.067838 9.693341 8.585893 8.363948 28 C 12.895345 12.180133 9.884462 8.852858 8.488370 29 C 11.965432 11.114248 8.908414 7.936702 7.474177 30 C 10.600785 9.810964 7.582491 6.567890 6.143302 31 C 14.292721 13.517287 11.244661 10.247853 9.844534 32 H 1.080121 3.133693 4.462258 4.879618 5.460958 33 H 3.147863 1.079564 2.879460 4.061519 4.428791 34 H 5.126855 5.450670 4.160450 2.760791 2.222188 35 H 7.509051 6.985558 6.339666 5.355437 3.795519 36 H 5.968723 4.908460 2.759573 2.182834 2.211311 37 H 9.279249 9.333667 7.032228 5.738469 5.863269 38 H 11.217912 10.984757 8.575599 7.390823 7.389235 39 H 13.433977 13.003509 10.601028 9.479388 9.313319 40 H 12.393798 11.396974 9.300574 8.416586 7.856962 41 H 9.925092 9.005149 6.882733 5.942489 5.413646 42 H 4.143626 2.666276 1.086811 2.174709 2.892600 43 H 3.900782 3.178362 1.093416 2.121670 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452772 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640673 3.723977 4.034365 3.615474 2.644889 22 C 3.105667 4.125763 4.617386 4.556159 3.865313 23 C 4.750416 5.575487 6.279812 6.589974 6.129370 24 C 4.831579 5.532073 5.924156 6.115343 5.739786 25 C 6.072959 6.588118 6.783675 7.001616 6.786441 26 C 7.186163 7.701103 8.006926 8.321114 8.112634 27 C 8.377411 8.781054 8.950214 9.268061 9.160144 28 C 8.614345 8.901314 8.841620 9.081898 9.078235 29 C 7.718838 7.966692 7.758261 7.896345 7.921181 30 C 6.409127 6.761233 6.653698 6.767169 6.689035 31 C 9.972665 10.183961 10.038468 10.283435 10.352360 32 H 5.621856 6.317698 7.038566 6.644229 5.774802 33 H 5.519273 6.145062 6.051950 4.955741 3.927632 34 H 1.082004 2.111288 3.399724 3.841133 3.429483 35 H 3.303435 2.191748 1.088082 2.158246 3.326451 36 H 3.480370 4.375902 4.345892 3.672885 2.713332 37 H 5.576508 6.345834 7.138266 7.554658 7.138177 38 H 7.280698 7.885958 8.374890 8.740793 8.453101 39 H 9.261389 9.674555 9.915176 10.283323 10.167981 40 H 8.182109 8.328700 7.933810 7.997261 8.113906 41 H 5.817813 6.132930 5.871435 5.859833 5.799040 42 H 4.297551 5.239017 5.254828 4.244333 2.943743 43 H 4.685361 5.886945 6.292713 5.536930 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825625 7.727407 6.625283 5.707724 4.232133 32 H 6.319313 7.334499 9.050982 9.470197 10.900896 33 H 5.016710 6.466783 8.799936 8.614396 9.790469 34 H 2.972927 3.099951 4.335918 4.720499 6.054425 35 H 4.843394 5.226913 6.636022 6.188684 6.854105 36 H 1.085254 2.125794 4.475723 3.903570 4.936989 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945132 6.153845 5.890044 4.632145 3.404443 41 H 4.471621 3.735336 4.030224 2.674308 2.145395 42 H 2.759438 4.155589 6.491567 6.216411 7.363203 43 H 3.069484 4.100677 6.082476 6.126075 7.404655 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721128 2.454593 1.435841 2.455767 3.722769 32 H 11.926457 13.246264 13.629293 12.750296 11.375257 33 H 11.061260 12.185202 12.180829 11.044569 9.796889 34 H 7.024012 8.288342 8.698404 7.945636 6.617075 35 H 8.030831 8.852040 8.650831 7.577705 6.605769 36 H 6.242927 7.309312 7.307117 6.231994 4.945348 37 H 2.926789 4.257244 5.286564 5.303299 4.303144 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870289 3.394531 2.146827 1.083420 42 H 8.608544 9.725855 9.766359 8.692724 7.427723 43 H 8.476782 9.696841 9.971507 9.082791 7.770699 31 32 33 34 35 31 C 0.000000 32 H 15.040196 0.000000 33 H 13.469697 4.162744 0.000000 34 H 10.088073 5.528129 6.065064 0.000000 35 H 9.758410 8.079849 7.050428 4.189704 0.000000 36 H 8.624427 6.893202 4.890309 3.982103 5.083977 37 H 6.627246 9.743398 9.777969 5.035217 7.434737 38 H 4.584660 11.783574 11.266699 6.958266 8.471123 39 H 2.673483 14.059866 13.158218 9.092100 9.804624 40 H 2.675253 13.221543 11.231818 8.530886 7.677538 41 H 4.599849 10.745071 8.923150 6.177884 5.856002 42 H 11.072843 5.192956 2.573868 4.775420 6.225492 43 H 11.332177 4.806722 3.537320 4.764085 7.298528 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584390 2.284657 0.000000 39 H 8.301329 4.713442 2.456808 0.000000 40 H 6.560926 6.321017 4.954261 4.298536 0.000000 41 H 4.160448 4.771172 4.292827 4.954337 2.479759 42 H 2.499286 7.500284 8.826199 10.684075 8.967499 43 H 3.207740 6.965524 8.488046 10.552059 9.535218 41 42 43 41 H 0.000000 42 H 6.627383 0.000000 43 H 7.165560 1.779075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237874 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9876932628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9536098006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000006 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2831. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2701 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2831. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2701 2500. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000243 0.000000237 2 9 -0.000000358 -0.000001993 0.000000038 3 9 -0.000001272 0.000000618 -0.000000096 4 8 0.000000887 0.000000322 -0.000000057 5 1 0.000001006 0.000000346 0.000000079 6 7 0.000000167 0.000001060 -0.000000157 7 7 0.000000783 0.000000980 0.000000260 8 7 0.000000058 0.000000991 -0.000000276 9 7 -0.000000046 0.000000079 -0.000000013 10 7 -0.000000757 -0.000000809 -0.000000169 11 6 0.000000364 0.000001091 0.000000029 12 6 -0.000000182 0.000001477 0.000000223 13 6 0.000000202 0.000001244 0.000000056 14 6 0.000000619 0.000000897 0.000000063 15 6 -0.000000718 -0.000000154 -0.000000017 16 6 0.000000116 -0.000000769 -0.000000089 17 6 -0.000000511 -0.000000852 -0.000000100 18 6 -0.000001312 -0.000001558 -0.000000147 19 6 -0.000001238 -0.000000194 -0.000000210 20 6 -0.000000713 0.000000152 -0.000000178 21 6 0.000000035 0.000000418 0.000000270 22 6 0.000000499 0.000000010 -0.000000021 23 6 0.000001115 -0.000000425 0.000000234 24 6 0.000000521 -0.000000267 0.000000003 25 6 0.000000227 -0.000000353 0.000000104 26 6 0.000000683 -0.000000599 0.000000019 27 6 0.000000363 -0.000000705 0.000000101 28 6 -0.000000274 -0.000000679 -0.000000146 29 6 -0.000000736 -0.000000350 -0.000000075 30 6 -0.000000461 -0.000000388 -0.000000168 31 6 -0.000000676 -0.000000645 0.000000306 32 1 0.000000902 0.000000656 0.000000041 33 1 -0.000000737 0.000001710 -0.000000197 34 1 0.000000487 -0.000000904 0.000000147 35 1 -0.000001523 -0.000001429 -0.000000122 36 1 -0.000000367 0.000000803 -0.000000096 37 1 0.000001507 -0.000000757 0.000000223 38 1 0.000001239 -0.000000718 0.000000139 39 1 0.000000748 -0.000000878 0.000000174 40 1 -0.000001303 -0.000000264 -0.000000138 41 1 -0.000000803 -0.000000107 -0.000000129 42 1 -0.000000400 0.000001521 -0.000000139 43 1 0.000000623 0.000001666 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000692 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 0.000000075 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.91D-11 DEPred=-4.05D-11 R= 4.72D-01 Trust test= 4.72D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.05721438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67475 0.32525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.423575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669558 5.269927 7.278492 2 9 0 -1.115086 8.032201 3.889962 3 9 0 3.891416 9.710675 3.949327 4 8 0 3.114484 5.648249 4.846610 5 1 0 3.310386 5.419890 3.916273 6 7 0 5.280772 7.424243 0.936315 7 7 0 4.419041 6.009505 2.463432 8 7 0 4.982847 7.078437 3.075649 9 7 0 2.048241 7.513493 8.466228 10 7 0 -0.476367 9.384214 15.405894 11 6 0 4.621257 6.267871 1.183421 12 6 0 5.485259 7.908085 2.148359 13 6 0 4.947656 7.189122 4.523467 14 6 0 3.542156 6.942824 5.040572 15 6 0 2.431921 8.037998 4.930420 16 6 0 1.069216 7.566261 4.581815 17 6 0 0.118715 8.445177 4.213980 18 6 0 0.358911 9.865677 4.401132 19 6 0 1.646231 10.254507 4.347267 20 6 0 2.669014 9.406419 4.438405 21 6 0 3.080886 7.565698 6.292469 22 6 0 2.302070 6.892508 7.351523 23 6 0 1.021375 5.485235 8.851887 24 6 0 1.322216 6.728949 9.333539 25 6 0 0.937313 7.281651 10.646636 26 6 0 0.399003 6.469719 11.652104 27 6 0 0.031724 7.005744 12.875783 28 6 0 0.204923 8.373572 13.114542 29 6 0 0.748784 9.193464 12.120330 30 6 0 1.110773 8.647283 10.898933 31 6 0 -0.171913 8.933113 14.382039 32 1 0 4.280354 5.596823 0.408732 33 1 0 5.976175 8.836686 2.397682 34 1 0 0.844812 6.509518 4.642405 35 1 0 -0.460535 10.489151 4.752858 36 1 0 3.714611 8.343865 6.705537 37 1 0 0.453307 4.697132 9.323783 38 1 0 0.273914 5.404858 11.488638 39 1 0 -0.383063 6.370461 13.650097 40 1 0 0.883661 10.252691 12.308044 41 1 0 1.533022 9.275197 10.123544 42 1 0 5.318215 8.173762 4.796100 43 1 0 5.597742 6.424145 4.956776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183293 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853942 4.948501 4.232262 0.000000 5 H 3.744238 5.139033 4.330072 0.977780 0.000000 6 N 7.609543 7.071113 4.029432 4.810131 4.096340 7 N 5.593875 6.062413 4.023049 2.740787 1.920289 8 N 5.649113 6.225557 2.980472 2.944914 2.500911 9 N 2.566653 5.587299 5.350448 4.209233 5.165102 10 N 9.358793 11.612604 12.265277 11.762233 12.730544 11 C 6.845313 6.583605 4.476137 4.009146 3.147369 12 C 6.916481 6.827382 3.005520 4.243582 3.747894 13 C 4.692483 6.153775 2.793475 2.416450 2.485865 14 C 3.363553 4.919405 2.995629 1.377117 1.907118 15 C 3.709024 3.696463 2.427039 2.486729 2.941885 16 C 3.592440 2.338148 3.600467 2.816383 3.173752 17 C 4.677452 1.340821 3.988082 4.147006 4.407692 18 C 5.578343 2.407405 3.564652 5.057503 5.358294 19 C 5.782617 3.573883 2.344135 4.860322 5.131149 20 C 5.116207 4.063087 1.351309 3.806431 4.071412 21 C 2.869608 4.857555 3.278444 2.401717 3.209902 22 C 1.743036 4.995823 4.694999 2.912522 3.871208 23 C 1.715247 5.972621 7.080012 4.522159 5.440968 24 C 2.544133 6.105033 6.669423 4.951027 5.917198 25 C 3.990941 7.101288 7.712381 6.406900 7.375325 26 C 4.709809 8.061306 9.057236 7.373154 8.331949 27 C 6.084836 9.116675 10.094330 8.707113 9.671473 28 C 6.770321 9.324796 9.968914 9.178869 10.147724 29 C 6.299632 8.518304 8.769774 8.430426 9.386598 30 C 4.982607 7.379596 7.560410 7.045543 8.000745 31 C 8.201850 10.572838 11.223045 10.607316 11.575898 32 H 7.356406 6.867372 5.441587 4.588754 3.643485 33 H 7.422333 7.291096 2.741839 4.934841 4.592063 34 H 3.027498 2.593440 4.473205 2.436165 2.791705 35 H 6.177088 2.685075 4.493459 6.018628 6.373157 36 H 3.736257 5.599158 3.081578 3.328980 4.061161 37 H 2.447566 6.565740 8.114245 5.294484 6.158445 38 H 4.437495 8.159174 9.405721 7.228044 8.158499 39 H 6.783936 9.927611 11.114546 9.500306 10.454305 40 H 7.123340 8.932506 8.899917 9.047124 9.983325 41 H 4.914789 6.885859 6.623640 6.595589 7.520148 42 H 5.282729 6.498345 2.261610 3.352193 3.519842 43 H 4.706720 6.984697 3.837678 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695695 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341865 7.203073 14.611029 13 C 3.610250 2.432011 1.452469 4.904813 12.355795 14 C 4.483244 2.877789 2.440268 3.780550 11.381950 15 C 4.944241 3.761577 3.296689 3.595033 10.954725 16 C 5.571987 4.258212 4.221732 4.006238 11.083973 17 C 6.199372 5.243064 5.179146 4.761588 11.246993 18 C 6.495404 5.925318 5.559352 4.991154 11.046913 19 C 5.731918 5.409007 4.778854 4.963931 11.294072 20 C 4.797388 4.301411 3.553931 4.493539 11.409633 21 C 5.792054 4.344412 3.768661 2.407137 9.950657 22 C 7.092975 5.399509 5.050171 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771761 24 C 9.309509 7.570092 7.258343 1.376535 6.867229 25 C 10.638435 8.983630 8.586471 2.458066 5.391642 26 C 11.814013 10.040130 9.743600 3.736209 4.832338 27 C 13.049082 11.342756 10.980052 4.875277 3.509521 28 C 13.227799 11.695886 11.193092 5.073892 2.595351 29 C 12.196362 10.810369 10.208178 4.226506 3.511739 30 C 10.869152 9.437171 8.868935 2.842953 4.834747 31 C 14.587528 13.102578 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182879 33 H 2.148062 3.228302 2.130206 7.348929 14.530956 34 H 5.852313 4.215810 4.461136 4.132533 11.218827 35 H 7.544685 7.008492 6.639007 5.379370 10.710196 36 H 6.048345 4.892945 4.047940 2.562487 9.713024 37 H 10.054410 8.032048 8.076294 3.348298 7.734668 38 H 11.853188 9.949976 9.785362 4.090176 5.634100 39 H 13.958142 12.179162 11.879107 5.838686 3.489160 40 H 12.516026 11.288043 10.588500 4.859938 3.492936 41 H 10.093405 8.813124 8.148611 2.473003 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149490 43 H 4.155089 2.788911 2.084426 5.109001 12.443507 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686848 4.132749 2.686099 1.563381 0.000000 16 C 5.084476 5.053711 3.897170 2.591247 1.483585 17 C 5.847891 5.775383 4.999212 3.828872 2.455606 18 C 6.439368 5.931829 5.313708 4.368638 2.813880 19 C 5.895250 5.007897 4.508552 3.878459 2.422868 20 C 4.925105 3.926901 3.180542 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619236 6.183607 3.883942 2.623135 2.681557 23 C 8.507470 8.410336 6.087211 4.796355 4.887141 24 C 8.804583 8.387377 6.040891 4.837710 4.725729 25 C 10.205471 9.659034 7.320151 6.190958 5.956596 26 C 11.289885 10.874744 8.486769 7.335911 7.195366 27 C 12.582512 12.067845 9.693359 8.585896 8.363928 28 C 12.895334 12.180139 9.884483 8.852861 8.488344 29 C 11.965414 11.114252 8.908437 7.936704 7.474146 30 C 10.600768 9.810968 7.582511 6.567891 6.143274 31 C 14.292709 13.517293 11.244685 10.247856 9.844506 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126842 5.450689 4.160450 2.760789 2.222188 35 H 7.508975 6.985542 6.339664 5.355441 3.795521 36 H 5.968712 4.908459 2.759576 2.182833 2.211310 37 H 9.279252 9.333674 7.032228 5.738468 5.863270 38 H 11.217918 10.984766 8.575609 7.390825 7.389225 39 H 13.433978 13.003518 10.601045 9.479391 9.313302 40 H 12.393775 11.396977 9.300599 8.416588 7.856928 41 H 9.925069 9.005151 6.882753 5.942489 5.413614 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723984 4.034378 3.615487 2.644891 22 C 3.105664 4.125772 4.617402 4.556173 3.865314 23 C 4.750418 5.575503 6.279837 6.589993 6.129374 24 C 4.831560 5.532064 5.924159 6.115345 5.739778 25 C 6.072927 6.588092 6.783661 7.001606 6.786425 26 C 7.186138 7.701084 8.006918 8.321108 8.112621 27 C 8.377379 8.781023 8.950195 9.268046 9.160125 28 C 8.614301 8.901268 8.841584 9.081872 9.078209 29 C 7.718787 7.966637 7.758215 7.896312 7.921150 30 C 6.409081 6.761186 6.653661 6.767142 6.689008 31 C 9.972616 10.183908 10.038425 10.283403 10.352331 32 H 5.621807 6.317616 7.038472 6.644147 5.774747 33 H 5.519299 6.145084 6.051966 4.955756 3.927653 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345908 3.672899 2.713334 37 H 5.576513 6.345855 7.138295 7.554680 7.138183 38 H 7.280685 7.885955 8.374896 8.740797 8.453093 39 H 9.261360 9.674530 9.915161 10.283311 10.167964 40 H 8.182050 8.328633 7.933751 7.997217 8.113870 41 H 5.817760 6.132874 5.871388 5.859798 5.799009 42 H 4.297554 5.239020 5.254834 4.244340 2.943749 43 H 4.685357 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950554 3.764155 2.421228 30 C 5.125494 4.133104 3.767882 2.484989 1.399533 31 C 8.825626 7.727407 6.625283 5.707724 4.232133 32 H 6.319300 7.334490 9.050981 9.470188 10.900883 33 H 5.016720 6.466793 8.799945 8.614406 9.790480 34 H 2.972920 3.099936 4.335905 4.720466 6.054381 35 H 4.843413 5.226938 6.636059 6.188696 6.854097 36 H 1.085254 2.125795 4.475724 3.903575 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841719 2.741827 2.737994 2.161346 39 H 8.219625 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890044 4.632145 3.404443 41 H 4.471622 3.735337 4.030223 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216417 7.363215 43 H 3.069492 4.100686 6.082481 6.126098 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246255 13.629273 12.750268 11.375231 33 H 11.061271 12.185215 12.180842 11.044583 9.796902 34 H 7.023974 8.288297 8.698348 7.945574 6.617017 35 H 8.030830 8.852025 8.650795 7.577658 6.605734 36 H 6.242933 7.309320 7.307130 6.232009 4.945362 37 H 2.926789 4.257243 5.286564 5.303299 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608554 9.725869 9.766379 8.692746 7.427743 43 H 8.476814 9.696880 9.971555 9.082843 7.770744 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088013 5.528106 6.065095 0.000000 35 H 9.758365 8.079749 7.050442 4.189702 0.000000 36 H 8.624441 6.893189 4.890313 3.982096 5.084000 37 H 6.627246 9.743401 9.777978 5.035208 7.434779 38 H 4.584661 11.783579 11.266708 6.958240 8.471138 39 H 2.673483 14.059862 13.158230 9.092058 9.804615 40 H 2.675253 13.221507 11.231832 8.530819 7.677474 41 H 4.599849 10.745037 8.923163 6.177822 5.855956 42 H 11.072866 5.192954 2.573867 4.775424 6.225501 43 H 11.332230 4.806732 3.537305 4.764081 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584392 2.284656 0.000000 39 H 8.301336 4.713442 2.456809 0.000000 40 H 6.560944 6.321016 4.954261 4.298536 0.000000 41 H 4.160466 4.771171 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826203 10.684088 8.967526 43 H 3.207752 6.965525 8.488069 10.552097 9.535275 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165607 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891784250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550949167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000049 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3275 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2428 2003. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001149 -0.000000259 0.000000168 2 9 -0.000000266 -0.000001873 0.000000038 3 9 -0.000001083 0.000000680 -0.000000187 4 8 0.000000985 0.000000333 0.000000082 5 1 0.000001043 0.000000410 0.000000145 6 7 0.000000008 0.000001271 -0.000000074 7 7 0.000000754 0.000000825 0.000000040 8 7 0.000000246 0.000001264 -0.000000031 9 7 0.000000081 0.000000013 0.000000087 10 7 -0.000000779 -0.000000823 -0.000000079 11 6 0.000000517 0.000000855 0.000000102 12 6 -0.000000280 0.000001388 -0.000000045 13 6 0.000000140 0.000001281 -0.000000071 14 6 0.000000330 0.000000684 -0.000000032 15 6 -0.000000226 -0.000000117 -0.000000042 16 6 -0.000000120 -0.000000662 0.000000002 17 6 -0.000000435 -0.000001343 -0.000000035 18 6 -0.000001168 -0.000001000 -0.000000095 19 6 -0.000001535 -0.000000460 -0.000000177 20 6 -0.000000983 0.000000119 -0.000000096 21 6 -0.000000028 0.000000412 0.000000021 22 6 0.000000355 0.000000128 0.000000010 23 6 0.000001116 -0.000000396 0.000000133 24 6 0.000000478 -0.000000292 0.000000114 25 6 0.000000219 -0.000000386 0.000000034 26 6 0.000000682 -0.000000580 0.000000055 27 6 0.000000404 -0.000000756 0.000000064 28 6 -0.000000272 -0.000000644 -0.000000103 29 6 -0.000000716 -0.000000355 -0.000000131 30 6 -0.000000493 -0.000000343 -0.000000048 31 6 -0.000000602 -0.000000658 0.000000060 32 1 0.000000950 0.000000668 0.000000094 33 1 -0.000000726 0.000001682 -0.000000138 34 1 0.000000537 -0.000000800 0.000000062 35 1 -0.000001528 -0.000001507 -0.000000121 36 1 -0.000000373 0.000000826 -0.000000070 37 1 0.000001540 -0.000000729 0.000000225 38 1 0.000001200 -0.000000678 0.000000185 39 1 0.000000731 -0.000000885 0.000000138 40 1 -0.000001275 -0.000000303 -0.000000140 41 1 -0.000000814 -0.000000113 -0.000000091 42 1 -0.000000343 0.000001498 -0.000000077 43 1 0.000000580 0.000001625 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000028 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.14D-11 DEPred=-3.42D-11 R= 3.32D-01 Trust test= 3.32D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.26385793D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26538477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 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2.58369 R35 2.04099 0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 -0.00000 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-2.00776 D59 -0.21183 -0.00000 0.00000 0.00000 0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 -0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 0.00000 0.00000 -0.00000 -0.00000 2.74619 D74 -0.25978 0.00000 0.00000 -0.00000 -0.00000 -0.25978 D75 -0.08778 -0.00000 0.00000 -0.00001 -0.00001 -0.08779 D76 3.03933 -0.00000 0.00000 -0.00001 -0.00001 3.03932 D77 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-0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000012 0.000004 NO Predicted change in Energy=-3.159091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669538 5.269935 7.278483 2 9 0 -1.115091 8.032197 3.889957 3 9 0 3.891406 9.710678 3.949317 4 8 0 3.114485 5.648251 4.846610 5 1 0 3.310394 5.419888 3.916275 6 7 0 5.280782 7.424236 0.936319 7 7 0 4.419061 6.009497 2.463439 8 7 0 4.982853 7.078437 3.075654 9 7 0 2.048238 7.513494 8.466227 10 7 0 -0.476347 9.384207 15.405903 11 6 0 4.621278 6.267858 1.183428 12 6 0 5.485260 7.908086 2.148362 13 6 0 4.947655 7.189129 4.523471 14 6 0 3.542153 6.942828 5.040571 15 6 0 2.431916 8.037999 4.930413 16 6 0 1.069212 7.566259 4.581806 17 6 0 0.118709 8.445174 4.213975 18 6 0 0.358902 9.865675 4.401133 19 6 0 1.646221 10.254506 4.347267 20 6 0 2.669007 9.406421 4.438399 21 6 0 3.080878 7.565702 6.292465 22 6 0 2.302060 6.892513 7.351518 23 6 0 1.021360 5.485242 8.851880 24 6 0 1.322210 6.728952 9.333536 25 6 0 0.937312 7.281652 10.646635 26 6 0 0.398998 6.469720 11.652102 27 6 0 0.031724 7.005743 12.875783 28 6 0 0.204933 8.373569 13.114546 29 6 0 0.748799 9.193460 12.120337 30 6 0 1.110782 8.647281 10.898938 31 6 0 -0.171897 8.933108 14.382046 32 1 0 4.280387 5.596802 0.408741 33 1 0 5.976165 8.836693 2.397682 34 1 0 0.844811 6.509516 4.642390 35 1 0 -0.460544 10.489145 4.752865 36 1 0 3.714600 8.343871 6.705535 37 1 0 0.453287 4.697141 9.323774 38 1 0 0.273901 5.404860 11.488632 39 1 0 -0.383067 6.370460 13.650095 40 1 0 0.883683 10.252686 12.308054 41 1 0 1.533035 9.275195 10.123550 42 1 0 5.318209 8.173771 4.796102 43 1 0 5.597741 6.424156 4.956786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183277 0.000000 3 F 5.978314 5.280704 0.000000 4 O 2.853944 4.948505 4.232264 0.000000 5 H 3.744240 5.139044 4.330074 0.977780 0.000000 6 N 7.609542 7.071123 4.029434 4.810129 4.096337 7 N 5.593878 6.062434 4.023058 2.740788 1.920289 8 N 5.649115 6.225566 2.980476 2.944914 2.500909 9 N 2.566653 5.587303 5.350455 4.209233 5.165103 10 N 9.358794 11.612620 12.265285 11.762232 12.730545 11 C 6.845313 6.583626 4.476144 4.009145 3.147368 12 C 6.916481 6.827385 3.005519 4.243580 3.747891 13 C 4.692488 6.153778 2.793479 2.416451 2.485864 14 C 3.363555 4.919406 2.995631 1.377117 1.907118 15 C 3.709019 3.696463 2.427039 2.486729 2.941887 16 C 3.592431 2.338148 3.600466 2.816384 3.173758 17 C 4.677437 1.340821 3.988081 4.147009 4.407702 18 C 5.578326 2.407405 3.564652 5.057505 5.358303 19 C 5.782604 3.573882 2.344135 4.860322 5.131156 20 C 5.116202 4.063087 1.351309 3.806432 4.071416 21 C 2.869608 4.857553 3.278449 2.401717 3.209903 22 C 1.743036 4.995820 4.695003 2.912522 3.871209 23 C 1.715247 5.972612 7.080015 4.522161 5.440970 24 C 2.544133 6.105034 6.669429 4.951027 5.917199 25 C 3.990941 7.101294 7.712387 6.406901 7.375326 26 C 4.709809 8.061309 9.057241 7.373154 8.331950 27 C 6.084836 9.116681 10.094336 8.707113 9.671473 28 C 6.770321 9.324808 9.968921 9.178868 10.147725 29 C 6.299632 8.518320 8.769781 8.430426 9.386600 30 C 4.982606 7.379611 7.560417 7.045543 8.000746 31 C 8.201850 10.572852 11.223052 10.607316 11.575899 32 H 7.356407 6.867401 5.441595 4.588753 3.643484 33 H 7.422332 7.291091 2.741831 4.934838 4.592060 34 H 3.027494 2.593440 4.473202 2.436166 2.791708 35 H 6.177066 2.685076 4.493459 6.018628 6.373165 36 H 3.736258 5.599155 3.081584 3.328980 4.061161 37 H 2.447566 6.565728 8.114247 5.294486 6.158447 38 H 4.437496 8.159171 9.405726 7.228044 8.158499 39 H 6.783936 9.927615 11.114552 9.500305 10.454305 40 H 7.123339 8.932526 8.899924 9.047124 9.983327 41 H 4.914788 6.885876 6.623648 6.595589 7.520150 42 H 5.282733 6.498345 2.261613 3.352193 3.519841 43 H 4.706727 6.984700 3.837682 2.603983 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626935 6.153009 0.000000 10 N 15.695696 14.242930 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426478 12 C 1.320973 2.200158 1.341864 7.203072 14.611026 13 C 3.610250 2.432010 1.452469 4.904809 12.355788 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944242 3.761585 3.296691 3.595037 10.954732 16 C 5.571989 4.258224 4.221735 4.006245 11.083986 17 C 6.199382 5.243084 5.179154 4.761592 11.247005 18 C 6.495418 5.925340 5.559362 4.991152 11.046918 19 C 5.731930 5.409025 4.778862 4.963929 11.294075 20 C 4.797394 4.301424 3.553937 4.493542 11.409640 21 C 5.792054 4.344416 3.768662 2.407137 9.950656 22 C 7.092975 5.399512 5.050172 1.301007 8.877004 23 C 9.195569 7.254750 7.183070 2.305865 7.771761 24 C 9.309509 7.570095 7.258343 1.376535 6.867229 25 C 10.638435 8.983632 8.586470 2.458066 5.391642 26 C 11.814013 10.040131 9.743599 3.736209 4.832338 27 C 13.049082 11.342757 10.980050 4.875277 3.509521 28 C 13.227800 11.695888 11.193090 5.073891 2.595351 29 C 12.196363 10.810371 10.208175 4.226505 3.511739 30 C 10.869154 9.437174 8.868933 2.842952 4.834747 31 C 14.587528 13.102580 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577836 16.182886 33 H 2.148062 3.228302 2.130206 7.348926 14.530950 34 H 5.852309 4.215817 4.461135 4.132546 11.218846 35 H 7.544701 7.008514 6.639016 5.379363 10.710198 36 H 6.048347 4.892948 4.047941 2.562484 9.713019 37 H 10.054410 8.032050 8.076295 3.348298 7.734669 38 H 11.853187 9.949977 9.785361 4.090176 5.634100 39 H 13.958142 12.179162 11.879105 5.838686 3.489160 40 H 12.516028 11.288046 10.588497 4.859938 3.492937 41 H 10.093406 8.813128 8.148609 2.473002 5.652677 42 H 3.932064 3.306639 2.066921 4.959687 12.149482 43 H 4.155090 2.788908 2.084426 5.108993 12.443492 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615558 1.517726 0.000000 15 C 4.686854 4.132747 2.686098 1.563381 0.000000 16 C 5.084486 5.053709 3.897172 2.591248 1.483586 17 C 5.847910 5.775386 4.999215 3.828873 2.455606 18 C 6.439392 5.931836 5.313710 4.368638 2.813880 19 C 5.895270 5.007903 4.508553 3.878458 2.422866 20 C 4.925117 3.926902 3.180543 2.682216 1.473387 21 C 5.491766 4.803319 2.599231 1.472408 1.580950 22 C 6.619237 6.183606 3.883941 2.623135 2.681558 23 C 8.507471 8.410335 6.087212 4.796356 4.887140 24 C 8.804585 8.387376 6.040889 4.837710 4.725732 25 C 10.205473 9.659032 7.320147 6.190957 5.956601 26 C 11.289886 10.874743 8.486766 7.335911 7.195370 27 C 12.582514 12.067843 9.693354 8.585896 8.363933 28 C 12.895337 12.180137 9.884477 8.852860 8.488351 29 C 11.965418 11.114249 8.908429 7.936703 7.474154 30 C 10.600772 9.810965 7.582504 6.567890 6.143281 31 C 14.292712 13.517290 11.244678 10.247856 9.844513 32 H 1.080122 3.133693 4.462259 4.879613 5.460934 33 H 3.147863 1.079564 2.879458 4.061527 4.428808 34 H 5.126844 5.450683 4.160450 2.760790 2.222188 35 H 7.508999 6.985549 6.339664 5.355439 3.795520 36 H 5.968715 4.908459 2.759575 2.182834 2.211310 37 H 9.279253 9.333673 7.032230 5.738469 5.863269 38 H 11.217918 10.984765 8.575609 7.390826 7.389228 39 H 13.433979 13.003516 10.601041 9.479391 9.313306 40 H 12.393780 11.396973 9.300590 8.416587 7.856936 41 H 9.925074 9.005148 6.882745 5.942488 5.413622 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900787 3.178356 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723981 4.034373 3.615481 2.644890 22 C 3.105665 4.125767 4.617394 4.556166 3.865313 23 C 4.750416 5.575495 6.279824 6.589983 6.129372 24 C 4.831566 5.532064 5.924153 6.115341 5.739779 25 C 6.072936 6.588096 6.783659 7.001604 6.786428 26 C 7.186144 7.701085 8.006913 8.321105 8.112623 27 C 8.377387 8.781027 8.950192 9.268044 9.160128 28 C 8.614313 8.901277 8.841586 9.081873 9.078214 29 C 7.718801 7.966649 7.758221 7.896315 7.921156 30 C 6.409094 6.761196 6.653666 6.767145 6.689014 31 C 9.972629 10.183919 10.038429 10.283406 10.352337 32 H 5.621821 6.317641 7.038502 6.644172 5.774762 33 H 5.519292 6.145079 6.051963 4.955753 3.927647 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345901 3.672893 2.713334 37 H 5.576510 6.345844 7.138280 7.554669 7.138180 38 H 7.280687 7.885951 8.374887 8.740791 8.453094 39 H 9.261367 9.674532 9.915157 10.283308 10.167967 40 H 8.182066 8.328649 7.933761 7.997224 8.113877 41 H 5.817775 6.132888 5.871397 5.859804 5.799016 42 H 4.297553 5.239019 5.254832 4.244338 2.943747 43 H 4.685359 5.886941 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825625 7.727407 6.625283 5.707724 4.232133 32 H 6.319304 7.334493 9.050983 9.470192 10.900887 33 H 5.016717 6.466790 8.799943 8.614403 9.790476 34 H 2.972923 3.099942 4.335910 4.720478 6.054396 35 H 4.843404 5.226925 6.636039 6.188684 6.854090 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219625 6.866915 5.077292 4.655015 3.405061 40 H 6.945131 6.153845 5.890044 4.632145 3.404443 41 H 4.471620 3.735336 4.030223 2.674308 2.145395 42 H 2.759438 4.155590 6.491567 6.216415 7.363211 43 H 3.069490 4.100684 6.082482 6.126093 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926455 13.246259 13.629279 12.750276 11.375238 33 H 11.061268 12.185211 12.180837 11.044576 9.796896 34 H 7.023987 8.288311 8.698366 7.945594 6.617036 35 H 8.030819 8.852017 8.650794 7.577661 6.605735 36 H 6.242931 7.309318 7.307125 6.232003 4.945357 37 H 2.926789 4.257244 5.286564 5.303299 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608551 9.725865 9.766372 8.692738 7.427735 43 H 8.476807 9.696871 9.971542 9.082827 7.770731 31 32 33 34 35 31 C 0.000000 32 H 15.040180 0.000000 33 H 13.469705 4.162744 0.000000 34 H 10.088032 5.528111 6.065086 0.000000 35 H 9.758366 8.079781 7.050440 4.189702 0.000000 36 H 8.624436 6.893193 4.890311 3.982099 5.083990 37 H 6.627246 9.743402 9.777977 5.035211 7.434757 38 H 4.584661 11.783580 11.266706 6.958249 8.471123 39 H 2.673483 14.059865 13.158227 9.092071 9.804605 40 H 2.675254 13.221516 11.231824 8.530840 7.677482 41 H 4.599849 10.745046 8.923156 6.177843 5.855962 42 H 11.072858 5.192954 2.573867 4.775422 6.225497 43 H 11.332215 4.806729 3.537309 4.764082 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584392 2.284657 0.000000 39 H 8.301334 4.713442 2.456809 0.000000 40 H 6.560936 6.321017 4.954261 4.298536 0.000000 41 H 4.160459 4.771171 4.292826 4.954337 2.479759 42 H 2.499285 7.500282 8.826204 10.684085 8.967515 43 H 3.207748 6.965528 8.488066 10.552088 9.535257 41 42 43 41 H 0.000000 42 H 6.627396 0.000000 43 H 7.165592 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888503130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547668133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000013 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1274 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001275 -0.000000220 0.000000204 2 9 -0.000000336 -0.000001919 0.000000022 3 9 -0.000001240 0.000000675 -0.000000112 4 8 0.000000947 0.000000346 0.000000049 5 1 0.000001037 0.000000384 0.000000119 6 7 0.000000040 0.000001198 -0.000000057 7 7 0.000000657 0.000000927 0.000000098 8 7 0.000000256 0.000001145 -0.000000074 9 7 -0.000000026 0.000000092 -0.000000096 10 7 -0.000000813 -0.000000775 -0.000000053 11 6 0.000000526 0.000000964 0.000000072 12 6 -0.000000218 0.000001380 -0.000000055 13 6 0.000000182 0.000001278 0.000000002 14 6 0.000000348 0.000000672 0.000000131 15 6 -0.000000407 0.000000065 -0.000000160 16 6 0.000000032 -0.000000709 0.000000024 17 6 -0.000000451 -0.000001177 0.000000008 18 6 -0.000001325 -0.000001314 -0.000000146 19 6 -0.000001246 -0.000000181 -0.000000210 20 6 -0.000000875 -0.000000060 -0.000000101 21 6 0.000000014 0.000000400 0.000000098 22 6 0.000000451 0.000000060 0.000000019 23 6 0.000001130 -0.000000477 0.000000158 24 6 0.000000499 -0.000000283 0.000000064 25 6 0.000000226 -0.000000365 0.000000057 26 6 0.000000676 -0.000000614 0.000000120 27 6 0.000000400 -0.000000548 0.000000151 28 6 -0.000000329 -0.000000612 0.000000028 29 6 -0.000000827 -0.000000437 0.000000040 30 6 -0.000000494 -0.000000288 -0.000000066 31 6 -0.000000496 -0.000000835 -0.000000226 32 1 0.000000868 0.000000694 0.000000076 33 1 -0.000000691 0.000001647 -0.000000155 34 1 0.000000507 -0.000000824 0.000000118 35 1 -0.000001549 -0.000001453 -0.000000166 36 1 -0.000000407 0.000000775 -0.000000093 37 1 0.000001535 -0.000000744 0.000000235 38 1 0.000001244 -0.000000708 0.000000163 39 1 0.000000772 -0.000000869 0.000000105 40 1 -0.000001308 -0.000000325 -0.000000172 41 1 -0.000000812 -0.000000113 -0.000000119 42 1 -0.000000350 0.000001495 -0.000000103 43 1 0.000000573 0.000001651 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000072 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.82D-11 DEPred=-3.16D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00127 0.00237 0.00360 0.00901 0.01033 Eigenvalues --- 0.01360 0.01562 0.01580 0.01620 0.01825 Eigenvalues --- 0.01861 0.01940 0.02067 0.02087 0.02107 Eigenvalues --- 0.02113 0.02151 0.02162 0.02195 0.02212 Eigenvalues --- 0.02214 0.02246 0.02273 0.02357 0.02393 Eigenvalues --- 0.02457 0.02520 0.02554 0.02618 0.02900 Eigenvalues --- 0.03108 0.03795 0.04655 0.05354 0.05493 Eigenvalues --- 0.05759 0.05993 0.06530 0.06642 0.07784 Eigenvalues --- 0.08109 0.08900 0.09268 0.10625 0.12208 Eigenvalues --- 0.12892 0.15010 0.15845 0.15967 0.15987 Eigenvalues --- 0.16000 0.16005 0.16021 0.16030 0.16138 Eigenvalues --- 0.16952 0.17445 0.19002 0.20467 0.21675 Eigenvalues --- 0.22031 0.22515 0.22839 0.22971 0.23759 Eigenvalues --- 0.23936 0.24441 0.24495 0.24646 0.24978 Eigenvalues --- 0.25020 0.25867 0.26122 0.27379 0.27897 Eigenvalues --- 0.29849 0.30461 0.31445 0.31866 0.33332 Eigenvalues --- 0.33484 0.34059 0.34360 0.34914 0.35015 Eigenvalues --- 0.35120 0.35242 0.35318 0.35405 0.35423 Eigenvalues --- 0.35453 0.35524 0.35680 0.35801 0.36006 Eigenvalues --- 0.36204 0.36682 0.37140 0.40677 0.42270 Eigenvalues --- 0.42547 0.45407 0.45813 0.46166 0.46653 Eigenvalues --- 0.47747 0.48156 0.48920 0.49890 0.50213 Eigenvalues --- 0.50560 0.51560 0.52476 0.54208 0.54347 Eigenvalues --- 0.56388 0.57364 0.57854 0.60389 0.61310 Eigenvalues --- 0.65849 0.68537 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.17508866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26538491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53379 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60238 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00001 -0.00001 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00001 -0.00001 2.74533 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 -0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88686 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00001 -0.00001 2.01314 A23 2.00439 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 0.00000 0.00000 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-0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00001 -0.00001 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-6.922862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669575 5.269905 7.278514 2 9 0 -1.115052 8.032229 3.889931 3 9 0 3.891476 9.710655 3.949395 4 8 0 3.114469 5.648236 4.846607 5 1 0 3.310337 5.419894 3.916258 6 7 0 5.280747 7.424278 0.936314 7 7 0 4.418963 6.009543 2.463403 8 7 0 4.982827 7.078431 3.075642 9 7 0 2.048249 7.513480 8.466236 10 7 0 -0.476412 9.384235 15.405875 11 6 0 4.621176 6.267933 1.183397 12 6 0 5.485270 7.908079 2.148369 13 6 0 4.947661 7.189083 4.523463 14 6 0 3.542162 6.942804 5.040580 15 6 0 2.431937 8.037991 4.930438 16 6 0 1.069233 7.566269 4.581821 17 6 0 0.118750 8.445194 4.213961 18 6 0 0.358960 9.865691 4.401106 19 6 0 1.646285 10.254513 4.347264 20 6 0 2.669055 9.406410 4.438431 21 6 0 3.080904 7.565672 6.292483 22 6 0 2.302084 6.892488 7.351536 23 6 0 1.021388 5.485222 8.851907 24 6 0 1.322224 6.728940 9.333550 25 6 0 0.937313 7.281648 10.646641 26 6 0 0.399086 6.469703 11.652143 27 6 0 0.031794 7.005733 12.875816 28 6 0 0.204898 8.373581 13.114534 29 6 0 0.748679 9.193486 12.120290 30 6 0 1.110681 8.647299 10.898899 31 6 0 -0.171949 8.933127 14.382026 32 1 0 4.280233 5.596922 0.408694 33 1 0 5.976231 8.836651 2.397710 34 1 0 0.844812 6.509531 4.642422 35 1 0 -0.460487 10.489177 4.752809 36 1 0 3.714639 8.343833 6.705550 37 1 0 0.453314 4.697124 9.323805 38 1 0 0.274077 5.404828 11.488707 39 1 0 -0.382928 6.370441 13.650157 40 1 0 0.883484 10.252728 12.307973 41 1 0 1.532871 9.275222 10.123484 42 1 0 5.318245 8.173708 4.796113 43 1 0 5.597736 6.424081 4.956745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183346 0.000000 3 F 5.978306 5.280717 0.000000 4 O 2.853949 4.948485 4.232255 0.000000 5 H 3.744244 5.138973 4.330064 0.977780 0.000000 6 N 7.609559 7.071047 4.029423 4.810143 4.096356 7 N 5.593879 6.062306 4.023014 2.740786 1.920293 8 N 5.649119 6.225506 2.980452 2.944917 2.500921 9 N 2.566653 5.587319 5.350413 4.209237 5.165101 10 N 9.358791 11.612611 12.265232 11.762238 12.730544 11 C 6.845324 6.583492 4.476108 4.009152 3.147380 12 C 6.916493 6.827349 3.005521 4.243593 3.747910 13 C 4.692483 6.153758 2.793458 2.416449 2.485872 14 C 3.363558 4.919398 2.995615 1.377118 1.907117 15 C 3.709037 3.696460 2.427036 2.486726 2.941866 16 C 3.592472 2.338147 3.600473 2.816373 3.173711 17 C 4.677500 1.340822 3.988088 4.146993 4.407640 18 C 5.578390 2.407404 3.564653 5.057492 5.358247 19 C 5.782654 3.573889 2.344134 4.860319 5.131119 20 C 5.116220 4.063089 1.351308 3.806426 4.071390 21 C 2.869609 4.857569 3.278420 2.401717 3.209898 22 C 1.743036 4.995852 4.694976 2.912525 3.871206 23 C 1.715248 5.972673 7.079994 4.522167 5.440973 24 C 2.544132 6.105069 6.669393 4.951032 5.917199 25 C 3.990940 7.101317 7.712345 6.406906 7.375326 26 C 4.709808 8.061391 9.057201 7.373156 8.331950 27 C 6.084835 9.116747 10.094292 8.707117 9.671474 28 C 6.770319 9.324811 9.968871 9.178874 10.147724 29 C 6.299629 8.518264 8.769730 8.430434 9.386598 30 C 4.982604 7.379555 7.560367 7.045551 8.000744 31 C 8.201847 10.572848 11.223002 10.607322 11.575898 32 H 7.356419 6.867228 5.441553 4.588759 3.643493 33 H 7.422346 7.291098 2.741863 4.934853 4.592081 34 H 3.027521 2.593438 4.473214 2.436158 2.791672 35 H 6.177148 2.685072 4.493457 6.018623 6.373112 36 H 3.736255 5.599171 3.081536 3.328981 4.061161 37 H 2.447567 6.565797 8.114231 5.294494 6.158453 38 H 4.437493 8.159308 9.405687 7.228040 8.158498 39 H 6.783935 9.927717 11.114510 9.500308 10.454307 40 H 7.123337 8.932424 8.899870 9.047134 9.983325 41 H 4.914785 6.885762 6.623594 6.595598 7.520146 42 H 5.282724 6.498345 2.261594 3.352191 3.519848 43 H 4.706717 6.984680 3.837662 2.603974 2.706141 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187484 1.354732 0.000000 9 N 8.194921 6.626923 6.153010 0.000000 10 N 15.695684 14.242921 13.680449 7.617888 0.000000 11 C 1.353964 1.321390 2.090045 7.823752 15.426458 12 C 1.320973 2.200158 1.341864 7.203074 14.611029 13 C 3.610250 2.432012 1.452470 4.904823 12.355814 14 C 4.483246 2.877776 2.440265 3.780551 11.381953 15 C 4.944227 3.761532 3.296675 3.595024 10.954709 16 C 5.571960 4.258143 4.221704 4.006237 11.083959 17 C 6.199311 5.242964 5.179098 4.761607 11.246997 18 C 6.495327 5.925216 5.559300 4.991180 11.046927 19 C 5.731852 5.408923 4.778812 4.963947 11.294073 20 C 4.797354 4.301350 3.553903 4.493529 11.409613 21 C 5.792050 4.344397 3.768658 2.407136 9.950657 22 C 7.092976 5.399501 5.050172 1.301008 8.877005 23 C 9.195580 7.254751 7.183075 2.305866 7.771757 24 C 9.309509 7.570088 7.258345 1.376534 6.867228 25 C 10.638431 8.983625 8.586473 2.458066 5.391641 26 C 11.814009 10.040124 9.743593 3.736202 4.832338 27 C 13.049076 11.342750 10.980047 4.875273 3.509521 28 C 13.227791 11.695880 11.193095 5.073893 2.595351 29 C 12.196354 10.810362 10.208189 4.226513 3.511738 30 C 10.869146 9.437164 8.868947 2.842961 4.834746 31 C 14.587518 13.102571 12.563676 6.476206 1.159509 32 H 2.149103 2.100318 3.130674 8.577816 16.182856 33 H 2.148063 3.228303 2.130207 7.348935 14.530960 34 H 5.852309 4.215764 4.461123 4.132521 11.218800 35 H 7.544602 7.008390 6.638957 5.379412 10.710227 36 H 6.048335 4.892932 4.047935 2.562490 9.713032 37 H 10.054426 8.032056 8.076302 3.348298 7.734660 38 H 11.853182 9.949968 9.785343 4.090162 5.634103 39 H 13.958137 12.179156 11.879097 5.838680 3.489160 40 H 12.516017 11.288037 10.588519 4.859948 3.492934 41 H 10.093397 8.813117 8.148630 2.473019 5.652676 42 H 3.932061 3.306637 2.066920 4.959695 12.149505 43 H 4.155086 2.788925 2.084427 5.109029 12.443556 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539105 0.000000 14 C 4.061722 3.615565 1.517725 0.000000 15 C 4.686809 4.132750 2.686101 1.563383 0.000000 16 C 5.084413 5.053702 3.897163 2.591244 1.483583 17 C 5.847788 5.775353 4.999199 3.828868 2.455604 18 C 6.439254 5.931789 5.313697 4.368635 2.813879 19 C 5.895155 5.007864 4.508547 3.878461 2.422873 20 C 4.925044 3.926888 3.180537 2.682211 1.473386 21 C 5.491750 4.803322 2.599236 1.472408 1.580952 22 C 6.619229 6.183611 3.883947 2.623136 2.681559 23 C 8.507477 8.410345 6.087215 4.796359 4.887146 24 C 8.804578 8.387380 6.040899 4.837711 4.725725 25 C 10.205462 9.659035 7.320162 6.190959 5.956588 26 C 11.289880 10.874737 8.486761 7.335906 7.195369 27 C 12.582505 12.067839 9.693356 8.585893 8.363927 28 C 12.895321 12.180140 9.884500 8.852863 8.488331 29 C 11.965397 11.114260 8.908471 7.936713 7.474122 30 C 10.600752 9.810976 7.582545 6.567899 6.143249 31 C 14.292694 13.517293 11.244704 10.247859 9.844492 32 H 1.080122 3.133693 4.462260 4.879602 5.460877 33 H 3.147863 1.079565 2.879456 4.061541 4.428836 34 H 5.126806 5.450696 4.160446 2.760788 2.222186 35 H 7.508855 6.985500 6.339660 5.355444 3.795522 36 H 5.968697 4.908454 2.759582 2.182832 2.211309 37 H 9.279265 9.333686 7.032233 5.738473 5.863277 38 H 11.217916 10.984749 8.575580 7.390811 7.389236 39 H 13.433974 13.003507 10.601032 9.479385 9.313307 40 H 12.393754 11.396990 9.300648 8.416601 7.856895 41 H 9.925048 9.005166 6.882805 5.942503 5.413575 42 H 4.143622 2.666272 1.086810 2.174709 2.892617 43 H 3.900796 3.178345 1.093416 2.121671 3.553544 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413397 1.452768 0.000000 19 C 2.759468 2.371660 1.345841 0.000000 20 C 2.442562 2.734662 2.355604 1.331784 0.000000 21 C 2.640679 3.723999 4.034399 3.615505 2.644890 22 C 3.105676 4.125800 4.617435 4.556198 3.865314 23 C 4.750440 5.575548 6.279884 6.590026 6.129380 24 C 4.831568 5.532095 5.924195 6.115368 5.739773 25 C 6.072928 6.588115 6.783692 7.001622 6.786414 26 C 7.186167 7.701149 8.006989 8.321150 8.112623 27 C 8.377400 8.781078 8.950257 9.268082 9.160123 28 C 8.614291 8.901278 8.841604 9.081879 9.078192 29 C 7.718750 7.966605 7.758192 7.896290 7.921120 30 C 6.409042 6.761152 6.653637 6.767121 6.688978 31 C 9.972605 10.183915 10.038441 10.283408 10.352313 32 H 5.621729 6.317487 7.038332 6.644033 5.774675 33 H 5.519315 6.145086 6.051962 4.955757 3.927668 34 H 1.082004 2.111288 3.399720 3.841142 3.429488 35 H 3.303433 2.191744 1.088083 2.158245 3.326447 36 H 3.480374 4.375923 4.345928 3.672914 2.713327 37 H 5.576537 6.345902 7.138344 7.554715 7.138191 38 H 7.280740 7.886056 8.374998 8.740859 8.453104 39 H 9.261398 9.674610 9.915247 10.283362 10.167969 40 H 8.181992 8.328567 7.933692 7.997172 8.113829 41 H 5.817689 6.132793 5.871314 5.859743 5.798962 42 H 4.297558 5.239022 5.254840 4.244350 2.943756 43 H 4.685350 5.886927 6.292709 5.536935 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092557 4.721797 3.032785 2.509036 1.399992 27 C 7.276735 5.973668 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213373 4.271897 2.796291 29 C 6.484781 5.518032 4.950547 3.764155 2.421228 30 C 5.125501 4.133109 3.767875 2.484989 1.399533 31 C 8.825627 7.727408 6.625279 5.707723 4.232132 32 H 6.319283 7.334481 9.050988 9.470181 10.900871 33 H 5.016728 6.466801 8.799955 8.614412 9.790485 34 H 2.972918 3.099935 4.335914 4.720460 6.054368 35 H 4.843442 5.226984 6.636123 6.188750 6.854148 36 H 1.085254 2.125796 4.475724 3.903576 4.937000 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288742 4.841707 2.741833 2.737990 2.161345 39 H 8.219615 6.866909 5.077294 4.655015 3.405061 40 H 6.945146 6.153853 5.890036 4.632145 3.404443 41 H 4.471637 3.735346 4.030214 2.674308 2.145395 42 H 2.759442 4.155591 6.491564 6.216419 7.363220 43 H 3.069506 4.100701 6.082492 6.126121 7.404721 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399270 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386060 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926449 13.246249 13.629254 12.750240 11.375204 33 H 11.061262 12.185208 12.180847 11.044600 9.796920 34 H 7.023991 8.288304 8.698325 7.945525 6.616966 35 H 8.030930 8.852116 8.650834 7.577643 6.605718 36 H 6.242918 7.309311 7.307136 6.232033 4.945388 37 H 2.926796 4.257245 5.286556 5.303285 4.303131 38 H 1.084573 2.132058 3.385498 3.870152 3.400206 39 H 2.147896 1.084064 2.155226 3.404498 3.870965 40 H 3.869888 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083421 42 H 8.608536 9.725858 9.766391 8.692781 7.427777 43 H 8.476815 9.696892 9.971598 9.082914 7.770814 31 32 33 34 35 31 C 0.000000 32 H 15.040153 0.000000 33 H 13.469716 4.162744 0.000000 34 H 10.087988 5.528058 6.065120 0.000000 35 H 9.758400 8.079599 7.050438 4.189699 0.000000 36 H 8.624449 6.893171 4.890313 3.982093 5.084031 37 H 6.627237 9.743416 9.777990 5.035220 7.434845 38 H 4.584663 11.783585 11.266685 6.958285 8.471276 39 H 2.673482 14.059862 13.158216 9.092083 9.804734 40 H 2.675253 13.221470 11.231860 8.530750 7.677413 41 H 4.599850 10.745001 8.923194 6.177744 5.855879 42 H 11.072880 5.192951 2.573865 4.775427 6.225513 43 H 11.332277 4.806743 3.537289 4.764072 7.298539 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584360 2.284681 0.000000 39 H 8.301318 4.713450 2.456813 0.000000 40 H 6.560981 6.321000 4.954262 4.298535 0.000000 41 H 4.160513 4.771154 4.292825 4.954337 2.479761 42 H 2.499289 7.500279 8.826162 10.684064 8.967579 43 H 3.207775 6.965535 8.488036 10.552091 9.535369 41 42 43 41 H 0.000000 42 H 6.627463 0.000000 43 H 7.165705 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237913 0.0641718 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9901788943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9560953317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000002 0.000020 -0.000014 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2667 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2316 1473. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001225 -0.000000183 -0.000000059 2 9 0.000000037 -0.000001593 0.000000050 3 9 -0.000000940 0.000000929 -0.000000324 4 8 0.000001171 0.000000464 0.000000666 5 1 0.000001269 0.000000564 0.000000165 6 7 -0.000000551 0.000001628 0.000000384 7 7 0.000000567 0.000000763 -0.000000335 8 7 0.000000455 0.000001699 0.000000558 9 7 0.000000342 -0.000000039 -0.000000061 10 7 -0.000000839 -0.000000860 -0.000000002 11 6 0.000001192 0.000000465 -0.000000074 12 6 -0.000000223 0.000001174 -0.000000810 13 6 0.000000233 0.000001415 -0.000000230 14 6 -0.000000500 -0.000000712 -0.000000157 15 6 0.000001021 0.000000890 0.000000212 16 6 -0.000000288 -0.000000780 0.000000343 17 6 -0.000000823 -0.000002097 0.000000068 18 6 -0.000000950 0.000000144 -0.000000087 19 6 -0.000001548 -0.000001421 0.000000022 20 6 -0.000001834 0.000000310 -0.000000224 21 6 -0.000000144 0.000000580 -0.000000904 22 6 -0.000000016 0.000000305 0.000000361 23 6 0.000001175 -0.000000631 0.000000042 24 6 0.000000350 -0.000000318 0.000000171 25 6 0.000000240 -0.000000527 -0.000000143 26 6 0.000000574 -0.000000642 0.000000327 27 6 0.000000469 -0.000001168 -0.000000170 28 6 -0.000000369 -0.000000457 0.000000233 29 6 -0.000000588 -0.000000350 -0.000000411 30 6 -0.000000425 0.000000037 0.000000170 31 6 -0.000000481 -0.000000624 -0.000000236 32 1 0.000000876 0.000000698 0.000000202 33 1 -0.000000674 0.000001541 -0.000000045 34 1 0.000000556 -0.000000749 0.000000020 35 1 -0.000001642 -0.000001647 -0.000000194 36 1 -0.000000459 0.000000707 -0.000000015 37 1 0.000001619 -0.000000623 0.000000165 38 1 0.000001111 -0.000000545 0.000000278 39 1 0.000000703 -0.000000885 0.000000056 40 1 -0.000001257 -0.000000321 -0.000000157 41 1 -0.000000874 -0.000000151 -0.000000000 42 1 -0.000000163 0.000001394 0.000000025 43 1 0.000000404 0.000001616 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000000761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000719 RMS 0.000000199 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 159 175 DE= 4.37D-11 DEPred=-6.92D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.28745288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47094 0.52906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60238 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 -0.00000 0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 -0.00000 -0.00000 2.04469 R28 2.74533 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000045 0.000004 NO Predicted change in Energy=-8.242484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669595 5.269909 7.278508 2 9 0 -1.115076 8.032212 3.889985 3 9 0 3.891437 9.710666 3.949345 4 8 0 3.114484 5.648242 4.846609 5 1 0 3.310368 5.419891 3.916266 6 7 0 5.280747 7.424260 0.936305 7 7 0 4.419001 6.009523 2.463414 8 7 0 4.982836 7.078435 3.075638 9 7 0 2.048253 7.513486 8.466232 10 7 0 -0.476421 9.384232 15.405867 11 6 0 4.621209 6.267899 1.183404 12 6 0 5.485257 7.908083 2.148352 13 6 0 4.947662 7.189107 4.523457 14 6 0 3.542164 6.942815 5.040574 15 6 0 2.431933 8.037995 4.930433 16 6 0 1.069225 7.566264 4.581835 17 6 0 0.118728 8.445183 4.213997 18 6 0 0.358931 9.865683 4.401144 19 6 0 1.646253 10.254508 4.347278 20 6 0 2.669032 9.406415 4.438418 21 6 0 3.080906 7.565686 6.292476 22 6 0 2.302092 6.892497 7.351531 23 6 0 1.021406 5.485221 8.851901 24 6 0 1.322233 6.728941 9.333545 25 6 0 0.937317 7.281648 10.646636 26 6 0 0.399021 6.469716 11.652111 27 6 0 0.031726 7.005746 12.875783 28 6 0 0.204898 8.373581 13.114528 29 6 0 0.748747 9.193472 12.120311 30 6 0 1.110751 8.647286 10.898920 31 6 0 -0.171954 8.933127 14.382019 32 1 0 4.280283 5.596868 0.408711 33 1 0 5.976195 8.836671 2.397681 34 1 0 0.844815 6.509523 4.642431 35 1 0 -0.460513 10.489161 4.752868 36 1 0 3.714637 8.343849 6.705542 37 1 0 0.453343 4.697117 9.323800 38 1 0 0.273953 5.404851 11.488655 39 1 0 -0.383051 6.370463 13.650102 40 1 0 0.883603 10.252704 12.308014 41 1 0 1.532992 9.275200 10.123526 42 1 0 5.318232 8.173740 4.796097 43 1 0 5.597744 6.424119 4.956752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183319 0.000000 3 F 5.978313 5.280710 0.000000 4 O 2.853940 4.948496 4.232260 0.000000 5 H 3.744236 5.139014 4.330067 0.977780 0.000000 6 N 7.609546 7.071095 4.029422 4.810136 4.096346 7 N 5.593871 6.062374 4.023030 2.740786 1.920289 8 N 5.649111 6.225543 2.980462 2.944916 2.500915 9 N 2.566653 5.587286 5.350438 4.209234 5.165101 10 N 9.358793 11.612552 12.265262 11.762234 12.730543 11 C 6.845313 6.583566 4.476119 4.009148 3.147373 12 C 6.916483 6.827378 3.005518 4.243587 3.747901 13 C 4.692477 6.153771 2.793470 2.416449 2.485867 14 C 3.363551 4.919403 2.995625 1.377117 1.907117 15 C 3.709032 3.696462 2.427038 2.486729 2.941879 16 C 3.592456 2.338147 3.600470 2.816380 3.173739 17 C 4.677476 1.340821 3.988085 4.147002 4.407675 18 C 5.578368 2.407404 3.564653 5.057501 5.358278 19 C 5.782636 3.573885 2.344135 4.860321 5.131138 20 C 5.116216 4.063088 1.351309 3.806430 4.071404 21 C 2.869608 4.857558 3.278439 2.401718 3.209900 22 C 1.743036 4.995827 4.694994 2.912522 3.871206 23 C 1.715247 5.972632 7.080008 4.522158 5.440966 24 C 2.544133 6.105025 6.669415 4.951027 5.917196 25 C 3.990941 7.101267 7.712370 6.406901 7.375323 26 C 4.709809 8.061295 9.057225 7.373155 8.331949 27 C 6.084836 9.116652 10.094318 8.707115 9.671472 28 C 6.770321 9.324755 9.968900 9.178870 10.147722 29 C 6.299632 8.518252 8.769759 8.430427 9.386595 30 C 4.982606 7.379553 7.560396 7.045543 8.000741 31 C 8.201849 10.572790 11.223030 10.607317 11.575896 32 H 7.356406 6.867319 5.441564 4.588754 3.643487 33 H 7.422336 7.291107 2.741851 4.934847 4.592071 34 H 3.027509 2.593439 4.473208 2.436164 2.791696 35 H 6.177119 2.685074 4.493459 6.018628 6.373142 36 H 3.736254 5.599161 3.081569 3.328980 4.061160 37 H 2.447566 6.565755 8.114243 5.294483 6.158443 38 H 4.437495 8.159180 9.405713 7.228045 8.158500 39 H 6.783935 9.927595 11.114535 9.500307 10.454305 40 H 7.123339 8.932442 8.899900 9.047125 9.983322 41 H 4.914788 6.885805 6.623625 6.595589 7.520143 42 H 5.282722 6.498347 2.261609 3.352192 3.519844 43 H 4.706709 6.984691 3.837675 2.603977 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626928 6.153012 0.000000 10 N 15.695691 14.242925 13.680451 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823757 15.426465 12 C 1.320973 2.200158 1.341864 7.203076 14.611034 13 C 3.610250 2.432011 1.452469 4.904820 12.355812 14 C 4.483245 2.877782 2.440267 3.780551 11.381953 15 C 4.944236 3.761558 3.296684 3.595024 10.954707 16 C 5.571981 4.258186 4.221724 4.006223 11.083939 17 C 6.199354 5.243027 5.179132 4.761578 11.246954 18 C 6.495377 5.925279 5.559335 4.991150 11.046879 19 C 5.731893 5.408972 4.778839 4.963929 11.294048 20 C 4.797374 4.301384 3.553920 4.493532 11.409614 21 C 5.792052 4.344405 3.768660 2.407138 9.950658 22 C 7.092974 5.399503 5.050171 1.301007 8.877005 23 C 9.195570 7.254744 7.183069 2.305865 7.771759 24 C 9.309508 7.570088 7.258345 1.376535 6.867228 25 C 10.638432 8.983627 8.586474 2.458066 5.391641 26 C 11.814013 10.040128 9.743603 3.736208 4.832338 27 C 13.049081 11.342754 10.980056 4.875277 3.509521 28 C 13.227796 11.695883 11.193097 5.073892 2.595351 29 C 12.196357 10.810363 10.208183 4.226507 3.511739 30 C 10.869147 9.437165 8.868940 2.842954 4.834746 31 C 14.587523 13.102575 12.563677 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577822 16.182863 33 H 2.148062 3.228302 2.130206 7.348936 14.530967 34 H 5.852316 4.215794 4.461135 4.132513 11.218787 35 H 7.544656 7.008453 6.638991 5.379369 10.710159 36 H 6.048341 4.892939 4.047938 2.562493 9.713034 37 H 10.054412 8.032045 8.076294 3.348298 7.734666 38 H 11.853189 9.949976 9.785363 4.090174 5.634100 39 H 13.958142 12.179161 11.879110 5.838686 3.489160 40 H 12.516019 11.288037 10.588506 4.859940 3.492936 41 H 10.093398 8.813116 8.148615 2.473005 5.652677 42 H 3.932063 3.306639 2.066921 4.959696 12.149507 43 H 4.155089 2.788917 2.084427 5.109017 12.443543 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061725 3.615563 1.517726 0.000000 15 C 4.686832 4.132752 2.686100 1.563382 0.000000 16 C 5.084454 5.053713 3.897169 2.591246 1.483585 17 C 5.847854 5.775379 4.999209 3.828871 2.455605 18 C 6.439325 5.931820 5.313705 4.368638 2.813881 19 C 5.895211 5.007888 4.508551 3.878460 2.422869 20 C 4.925078 3.926898 3.180541 2.682215 1.473386 21 C 5.491757 4.803321 2.599233 1.472408 1.580950 22 C 6.619231 6.183609 3.883943 2.623134 2.681556 23 C 8.507468 8.410338 6.087210 4.796354 4.887142 24 C 8.804578 8.387380 6.040896 4.837710 4.725722 25 C 10.205464 9.659037 7.320160 6.190958 5.956586 26 C 11.289882 10.874747 8.486775 7.335911 7.195359 27 C 12.582508 12.067849 9.693368 8.585897 8.363918 28 C 12.895326 12.180144 9.884497 8.852863 8.488329 29 C 11.965403 11.114257 8.908453 7.936706 7.474128 30 C 10.600757 9.810972 7.582526 6.567893 6.143257 31 C 14.292700 13.517298 11.244701 10.247858 9.844489 32 H 1.080122 3.133693 4.462259 4.879605 5.460904 33 H 3.147863 1.079564 2.879458 4.061537 4.428827 34 H 5.126831 5.450697 4.160449 2.760788 2.222187 35 H 7.508930 6.985531 6.339664 5.355443 3.795522 36 H 5.968705 4.908458 2.759578 2.182833 2.211309 37 H 9.279252 9.333676 7.032226 5.738467 5.863272 38 H 11.217918 10.984768 8.575611 7.390825 7.389222 39 H 13.433975 13.003521 10.601053 9.479392 9.313293 40 H 12.393761 11.396982 9.300619 8.416591 7.856906 41 H 9.925056 9.005155 6.882770 5.942491 5.413593 42 H 4.143624 2.666275 1.086811 2.174710 2.892611 43 H 3.900793 3.178351 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723988 4.034385 3.615493 2.644892 22 C 3.105663 4.125776 4.617411 4.556181 3.865315 23 C 4.750421 5.575514 6.279853 6.590005 6.129377 24 C 4.831550 5.532059 5.924160 6.115347 5.739773 25 C 6.072909 6.588076 6.783652 7.001600 6.786415 26 C 7.186126 7.701076 8.006917 8.321107 8.112615 27 C 8.377360 8.781007 8.950184 9.268039 9.160115 28 C 8.614272 8.901236 8.841559 9.081854 9.078193 29 C 7.718752 7.966596 7.758180 7.896287 7.921131 30 C 6.409049 6.761150 6.653632 6.767122 6.688991 31 C 9.972585 10.183872 10.038394 10.283382 10.352313 32 H 5.621777 6.317567 7.038417 6.644098 5.774714 33 H 5.519313 6.145095 6.051974 4.955764 3.927664 34 H 1.082004 2.111288 3.399722 3.841137 3.429486 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375914 4.345916 3.672907 2.713335 37 H 5.576518 6.345869 7.138314 7.554695 7.138188 38 H 7.280682 7.885960 8.374906 8.740804 8.453092 39 H 9.261345 9.674519 9.915156 10.283308 10.167956 40 H 8.182009 8.328582 7.933704 7.997184 8.113846 41 H 5.817722 6.132830 5.871349 5.859771 5.798988 42 H 4.297557 5.239023 5.254838 4.244346 2.943754 43 H 4.685354 5.886935 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447451 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518027 4.950553 3.764155 2.421228 30 C 5.125496 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319291 7.334483 9.050978 9.470180 10.900872 33 H 5.016725 6.466798 8.799949 8.614412 9.790488 34 H 2.972916 3.099927 4.335899 4.720448 6.054355 35 H 4.843423 5.226952 6.636081 6.188702 6.854091 36 H 1.085254 2.125796 4.475724 3.903579 4.937003 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288758 4.841718 2.741827 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945136 6.153846 5.890043 4.632145 3.404443 41 H 4.471625 3.735338 4.030222 2.674308 2.145395 42 H 2.759440 4.155590 6.491563 6.216421 7.363223 43 H 3.069497 4.100692 6.082482 6.126111 7.404709 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926446 13.246247 13.629259 12.750250 11.375214 33 H 11.061276 12.185221 12.180852 11.044594 9.796912 34 H 7.023954 8.288271 8.698313 7.945533 6.616979 35 H 8.030833 8.852018 8.650769 7.577620 6.605704 36 H 6.242935 7.309325 7.307138 6.232021 4.945374 37 H 2.926789 4.257243 5.286562 5.303296 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608558 9.725877 9.766393 8.692765 7.427759 43 H 8.476830 9.696902 9.971585 9.082878 7.770775 31 32 33 34 35 31 C 0.000000 32 H 15.040158 0.000000 33 H 13.469721 4.162744 0.000000 34 H 10.087975 5.528089 6.065112 0.000000 35 H 9.758332 8.079690 7.050450 4.189701 0.000000 36 H 8.624450 6.893181 4.890315 3.982092 5.084012 37 H 6.627243 9.743400 9.777982 5.035205 7.434805 38 H 4.584661 11.783578 11.266711 6.958231 8.471155 39 H 2.673483 14.059857 13.158236 9.092037 9.804613 40 H 2.675253 13.221485 11.231845 8.530772 7.677420 41 H 4.599849 10.745016 8.923175 6.177780 5.855914 42 H 11.072882 5.192953 2.573867 4.775426 6.225507 43 H 11.332263 4.806737 3.537298 4.764077 7.298535 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584390 2.284659 0.000000 39 H 8.301339 4.713442 2.456810 0.000000 40 H 6.560959 6.321013 4.954261 4.298536 0.000000 41 H 4.160482 4.771169 4.292826 4.954337 2.479759 42 H 2.499286 7.500277 8.826201 10.684093 8.967549 43 H 3.207760 6.965523 8.488075 10.552115 9.535316 41 42 43 41 H 0.000000 42 H 6.627425 0.000000 43 H 7.165643 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237911 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9901814964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9560979569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000038 -0.000033 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1227 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001159 -0.000000270 0.000000159 2 9 -0.000000281 -0.000001884 0.000000033 3 9 -0.000001122 0.000000721 -0.000000198 4 8 0.000001016 0.000000338 0.000000131 5 1 0.000001053 0.000000422 0.000000135 6 7 -0.000000059 0.000001278 -0.000000089 7 7 0.000000753 0.000000890 -0.000000005 8 7 0.000000222 0.000001233 0.000000016 9 7 0.000000108 -0.000000024 0.000000070 10 7 -0.000000765 -0.000000830 -0.000000097 11 6 0.000000662 0.000000781 0.000000137 12 6 -0.000000319 0.000001371 -0.000000092 13 6 0.000000151 0.000001270 -0.000000081 14 6 0.000000221 0.000000564 0.000000019 15 6 -0.000000077 -0.000000040 -0.000000117 16 6 -0.000000092 -0.000000694 0.000000049 17 6 -0.000000524 -0.000001227 -0.000000020 18 6 -0.000001220 -0.000001041 -0.000000075 19 6 -0.000001409 -0.000000440 -0.000000131 20 6 -0.000001051 0.000000130 -0.000000120 21 6 0.000000015 0.000000405 -0.000000019 22 6 0.000000283 0.000000169 0.000000054 23 6 0.000001111 -0.000000416 0.000000089 24 6 0.000000511 -0.000000259 0.000000071 25 6 0.000000215 -0.000000386 0.000000050 26 6 0.000000659 -0.000000581 0.000000039 27 6 0.000000416 -0.000000790 0.000000067 28 6 -0.000000266 -0.000000666 -0.000000102 29 6 -0.000000704 -0.000000328 -0.000000162 30 6 -0.000000473 -0.000000332 -0.000000042 31 6 -0.000000636 -0.000000625 0.000000131 32 1 0.000000932 0.000000669 0.000000086 33 1 -0.000000709 0.000001692 -0.000000123 34 1 0.000000534 -0.000000870 0.000000073 35 1 -0.000001529 -0.000001516 -0.000000155 36 1 -0.000000376 0.000000815 -0.000000072 37 1 0.000001530 -0.000000734 0.000000213 38 1 0.000001218 -0.000000680 0.000000205 39 1 0.000000760 -0.000000894 0.000000154 40 1 -0.000001304 -0.000000288 -0.000000150 41 1 -0.000000849 -0.000000105 -0.000000107 42 1 -0.000000330 0.000001529 -0.000000069 43 1 0.000000564 0.000001641 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000036 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= -6.46D-11 DEPred=-8.24D-11 R= 7.83D-01 Trust test= 7.83D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.70921368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079915D-03 Quartic linear search produced a step of -0.03680. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 -0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 -0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 -0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 -0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 -0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 -0.00000 -0.00000 -0.00000 1.95057 A9 2.00239 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 -0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 -0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 -0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 -0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 -0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 -0.00000 -0.00000 -0.00000 1.95768 A19 1.87761 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 -0.00000 0.00000 0.00000 1.97377 A22 2.01315 0.00000 -0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 -0.00000 -0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 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0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000035 0.000004 NO Predicted change in Energy=-1.706591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669528 5.269936 7.278482 2 9 0 -1.115082 8.032221 3.889942 3 9 0 3.891428 9.710673 3.949334 4 8 0 3.114475 5.648249 4.846609 5 1 0 3.310378 5.419890 3.916271 6 7 0 5.280781 7.424235 0.936322 7 7 0 4.419045 6.009498 2.463436 8 7 0 4.982850 7.078430 3.075654 9 7 0 2.048237 7.513493 8.466228 10 7 0 -0.476353 9.384204 15.405904 11 6 0 4.621264 6.267863 1.183426 12 6 0 5.485264 7.908078 2.148366 13 6 0 4.947654 7.189116 4.523472 14 6 0 3.542151 6.942824 5.040573 15 6 0 2.431920 8.038000 4.930414 16 6 0 1.069215 7.566269 4.581802 17 6 0 0.118720 8.445190 4.213965 18 6 0 0.358921 9.865689 4.401125 19 6 0 1.646243 10.254515 4.347266 20 6 0 2.669022 9.406421 4.438405 21 6 0 3.080878 7.565697 6.292468 22 6 0 2.302057 6.892511 7.351519 23 6 0 1.021351 5.485244 8.851881 24 6 0 1.322207 6.728952 9.333537 25 6 0 0.937311 7.281651 10.646637 26 6 0 0.399045 6.469709 11.652120 27 6 0 0.031769 7.005731 12.875802 28 6 0 0.204929 8.373567 13.114548 29 6 0 0.748749 9.193468 12.120321 30 6 0 1.110734 8.647290 10.898922 31 6 0 -0.171902 8.933105 14.382048 32 1 0 4.280364 5.596815 0.408736 33 1 0 5.976179 8.836678 2.397689 34 1 0 0.844807 6.509527 4.642386 35 1 0 -0.460524 10.489164 4.752850 36 1 0 3.714603 8.343864 6.705537 37 1 0 0.453273 4.697147 9.323774 38 1 0 0.273989 5.404843 11.488664 39 1 0 -0.382984 6.370440 13.650128 40 1 0 0.883596 10.252701 12.308025 41 1 0 1.532952 9.275211 10.123521 42 1 0 5.318216 8.173754 4.796107 43 1 0 5.597736 6.424136 4.956783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183288 0.000000 3 F 5.978311 5.280707 0.000000 4 O 2.853945 4.948503 4.232262 0.000000 5 H 3.744241 5.139033 4.330073 0.977780 0.000000 6 N 7.609544 7.071108 4.029435 4.810130 4.096338 7 N 5.593878 6.062416 4.023054 2.740787 1.920290 8 N 5.649116 6.225556 2.980473 2.944914 2.500911 9 N 2.566653 5.587312 5.350447 4.209233 5.165102 10 N 9.358792 11.612631 12.265279 11.762233 12.730545 11 C 6.845314 6.583604 4.476142 4.009145 3.147368 12 C 6.916483 6.827376 3.005520 4.243581 3.747893 13 C 4.692488 6.153775 2.793474 2.416450 2.485866 14 C 3.363556 4.919406 2.995627 1.377117 1.907118 15 C 3.709022 3.696463 2.427038 2.486727 2.941883 16 C 3.592438 2.338147 3.600467 2.816383 3.173749 17 C 4.677447 1.340821 3.988082 4.147007 4.407691 18 C 5.578335 2.407405 3.564652 5.057502 5.358293 19 C 5.782612 3.573884 2.344135 4.860322 5.131150 20 C 5.116203 4.063087 1.351309 3.806431 4.071412 21 C 2.869609 4.857556 3.278442 2.401717 3.209902 22 C 1.743036 4.995828 4.694997 2.912522 3.871208 23 C 1.715247 5.972627 7.080011 4.522161 5.440970 24 C 2.544132 6.105048 6.669422 4.951027 5.917198 25 C 3.990940 7.101309 7.712381 6.406900 7.375325 26 C 4.709808 8.061354 9.057234 7.373150 8.331947 27 C 6.084835 9.116722 10.094330 8.707110 9.671471 28 C 6.770320 9.324821 9.968914 9.178868 10.147724 29 C 6.299630 8.518304 8.769775 8.430429 9.386601 30 C 4.982605 7.379591 7.560411 7.045546 8.000747 31 C 8.201848 10.572864 11.223046 10.607316 11.575899 32 H 7.356407 6.867374 5.441593 4.588753 3.643484 33 H 7.422334 7.291087 2.741835 4.934839 4.592062 34 H 3.027499 2.593440 4.473204 2.436165 2.791701 35 H 6.177077 2.685075 4.493459 6.018627 6.373156 36 H 3.736259 5.599156 3.081572 3.328980 4.061161 37 H 2.447566 6.565743 8.114244 5.294488 6.158449 38 H 4.437494 8.159240 9.405718 7.228036 8.158493 39 H 6.783935 9.927674 11.114546 9.500301 10.454302 40 H 7.123337 8.932490 8.899919 9.047129 9.983330 41 H 4.914786 6.885827 6.623641 6.595595 7.520152 42 H 5.282733 6.498345 2.261607 3.352193 3.519843 43 H 4.706727 6.984698 3.837677 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153009 0.000000 10 N 15.695696 14.242929 13.680444 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426476 12 C 1.320973 2.200158 1.341864 7.203072 14.611028 13 C 3.610250 2.432010 1.452469 4.904811 12.355792 14 C 4.483243 2.877789 2.440267 3.780550 11.381951 15 C 4.944238 3.761578 3.296688 3.595039 10.954735 16 C 5.571982 4.258212 4.221729 4.006250 11.083991 17 C 6.199368 5.243066 5.179145 4.761600 11.247015 18 C 6.495403 5.925323 5.559352 4.991160 11.046931 19 C 5.731919 5.409013 4.778855 4.963936 11.294084 20 C 4.797388 4.301415 3.553932 4.493542 11.409641 21 C 5.792054 4.344414 3.768662 2.407137 9.950657 22 C 7.092974 5.399510 5.050172 1.301007 8.877005 23 C 9.195570 7.254750 7.183071 2.305866 7.771758 24 C 9.309509 7.570093 7.258342 1.376535 6.867228 25 C 10.638434 8.983631 8.586470 2.458066 5.391641 26 C 11.814009 10.040125 9.743592 3.736205 4.832338 27 C 13.049079 11.342752 10.980044 4.875274 3.509521 28 C 13.227800 11.695887 11.193091 5.073892 2.595351 29 C 12.196366 10.810373 10.208183 4.226509 3.511739 30 C 10.869156 9.437176 8.868941 2.842957 4.834747 31 C 14.587529 13.102579 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182883 33 H 2.148062 3.228303 2.130206 7.348926 14.530954 34 H 5.852305 4.215808 4.461132 4.132549 11.218847 35 H 7.544684 7.008497 6.639007 5.379376 10.710217 36 H 6.048345 4.892947 4.047941 2.562484 9.713022 37 H 10.054412 8.032052 8.076297 3.348298 7.734663 38 H 11.853178 9.949967 9.785346 4.090168 5.634101 39 H 13.958137 12.179156 11.879095 5.838683 3.489160 40 H 12.516034 11.288052 10.588510 4.859944 3.492936 41 H 10.093412 8.813133 8.148624 2.473012 5.652677 42 H 3.932063 3.306639 2.066921 4.959688 12.149487 43 H 4.155090 2.788910 2.084426 5.108996 12.443500 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539106 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686847 4.132745 2.686098 1.563381 0.000000 16 C 5.084473 5.053705 3.897170 2.591248 1.483585 17 C 5.847891 5.775378 4.999212 3.828873 2.455605 18 C 6.439371 5.931826 5.313707 4.368637 2.813879 19 C 5.895255 5.007895 4.508552 3.878459 2.422868 20 C 4.925107 3.926899 3.180542 2.682214 1.473386 21 C 5.491764 4.803319 2.599233 1.472408 1.580951 22 C 6.619236 6.183606 3.883942 2.623135 2.681559 23 C 8.507471 8.410336 6.087213 4.796357 4.887143 24 C 8.804584 8.387376 6.040889 4.837710 4.725734 25 C 10.205471 9.659032 7.320148 6.190958 5.956603 26 C 11.289882 10.874736 8.486755 7.335906 7.195377 27 C 12.582510 12.067838 9.693346 8.585893 8.363940 28 C 12.895335 12.180138 9.884480 8.852861 8.488353 29 C 11.965418 11.114257 8.908443 7.936708 7.474151 30 C 10.600772 9.810973 7.582518 6.567896 6.143277 31 C 14.292711 13.517292 11.244682 10.247857 9.844516 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079565 2.879458 4.061528 4.428810 34 H 5.126835 5.450681 4.160450 2.760791 2.222187 35 H 7.508977 6.985538 6.339663 5.355439 3.795520 36 H 5.968713 4.908459 2.759577 2.182833 2.211310 37 H 9.279255 9.333675 7.032231 5.738471 5.863272 38 H 11.217911 10.984750 8.575586 7.390815 7.389237 39 H 13.433975 13.003507 10.601027 9.479385 9.313315 40 H 12.393781 11.396986 9.300612 8.416595 7.856931 41 H 9.925075 9.005161 6.882771 5.942498 5.413612 42 H 4.143624 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723984 4.034376 3.615485 2.644889 22 C 3.105670 4.125775 4.617401 4.556172 3.865313 23 C 4.750424 5.575507 6.279836 6.589992 6.129374 24 C 4.831573 5.532076 5.924165 6.115349 5.739780 25 C 6.072943 6.588109 6.783672 7.001613 6.786429 26 C 7.186166 7.701120 8.006949 8.321127 8.112630 27 C 8.377406 8.781060 8.950226 9.268066 9.160135 28 C 8.614318 8.901288 8.841600 9.081882 9.078215 29 C 7.718792 7.966638 7.758211 7.896310 7.921151 30 C 6.409083 6.761182 6.653653 6.767137 6.689008 31 C 9.972635 10.183930 10.038442 10.283415 10.352339 32 H 5.621806 6.317618 7.038477 6.644154 5.774751 33 H 5.519292 6.145075 6.051959 4.955750 3.927648 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375908 4.345902 3.672893 2.713330 37 H 5.576518 6.345857 7.138291 7.554678 7.138182 38 H 7.280721 7.886004 8.374937 8.740822 8.453104 39 H 9.261395 9.674578 9.915203 10.283338 10.167977 40 H 8.182048 8.328622 7.933734 7.997207 8.113869 41 H 5.817748 6.132849 5.871357 5.859778 5.799002 42 H 4.297554 5.239019 5.254832 4.244339 2.943747 43 H 4.685358 5.886939 6.292711 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092561 4.721799 3.032784 2.509036 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213375 4.271897 2.796291 29 C 6.484778 5.518029 4.950550 3.764155 2.421228 30 C 5.125498 4.133106 3.767878 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319301 7.334491 9.050984 9.470190 10.900885 33 H 5.016718 6.466792 8.799945 8.614404 9.790477 34 H 2.972924 3.099944 4.335916 4.720482 6.054400 35 H 4.843409 5.226936 6.636055 6.188701 6.854109 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288750 4.841713 2.741831 2.737992 2.161346 39 H 8.219619 6.866911 5.077293 4.655015 3.405061 40 H 6.945140 6.153850 5.890039 4.632145 3.404443 41 H 4.471631 3.735342 4.030218 2.674308 2.145395 42 H 2.759440 4.155590 6.491567 6.216415 7.363211 43 H 3.069493 4.100687 6.082483 6.126094 7.404683 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926453 13.246257 13.629276 12.750272 11.375234 33 H 11.061260 12.185205 12.180839 11.044587 9.796907 34 H 7.024006 8.288328 8.698368 7.945582 6.617022 35 H 8.030866 8.852062 8.650813 7.577652 6.605722 36 H 6.242921 7.309311 7.307127 6.232014 4.945369 37 H 2.926793 4.257244 5.286559 5.303291 4.303136 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608539 9.725856 9.766375 8.692754 7.427752 43 H 8.476792 9.696860 9.971547 9.082849 7.770753 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088034 5.528100 6.065087 0.000000 35 H 9.758385 8.079754 7.050436 4.189702 0.000000 36 H 8.624438 6.893190 4.890312 3.982099 5.083993 37 H 6.627241 9.743404 9.777979 5.035217 7.434772 38 H 4.584662 11.783577 11.266689 6.958281 8.471188 39 H 2.673483 14.059863 13.158216 9.092096 9.804665 40 H 2.675253 13.221512 11.231842 8.530819 7.677451 41 H 4.599849 10.745041 8.923175 6.177814 5.855915 42 H 11.072862 5.192954 2.573867 4.775424 6.225499 43 H 11.332222 4.806731 3.537307 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584373 2.284672 0.000000 39 H 8.301322 4.713446 2.456811 0.000000 40 H 6.560955 6.321006 4.954261 4.298536 0.000000 41 H 4.160483 4.771161 4.292826 4.954337 2.479760 42 H 2.499288 7.500283 8.826178 10.684068 8.967541 43 H 3.207754 6.965529 8.488033 10.552067 9.535291 41 42 43 41 H 0.000000 42 H 6.627426 0.000000 43 H 7.165631 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237893 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888502060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547666967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000068 0.000039 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1274 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001300 -0.000000206 0.000000107 2 9 -0.000000227 -0.000001842 0.000000007 3 9 -0.000001203 0.000000765 -0.000000174 4 8 0.000000989 0.000000399 0.000000209 5 1 0.000001140 0.000000410 0.000000153 6 7 -0.000000184 0.000001289 0.000000056 7 7 0.000000679 0.000000970 0.000000035 8 7 0.000000192 0.000001244 0.000000120 9 7 0.000000082 0.000000072 -0.000000120 10 7 -0.000000800 -0.000000811 -0.000000057 11 6 0.000000787 0.000000843 -0.000000104 12 6 -0.000000149 0.000001307 -0.000000194 13 6 0.000000238 0.000001341 0.000000011 14 6 0.000000069 0.000000180 0.000000037 15 6 -0.000000037 0.000000359 0.000000055 16 6 -0.000000025 -0.000000778 0.000000103 17 6 -0.000000564 -0.000001357 0.000000063 18 6 -0.000001165 -0.000000890 -0.000000182 19 6 -0.000001366 -0.000000697 -0.000000112 20 6 -0.000001147 0.000000187 -0.000000197 21 6 0.000000057 0.000000504 -0.000000229 22 6 0.000000261 0.000000119 0.000000117 23 6 0.000001158 -0.000000555 0.000000176 24 6 0.000000440 -0.000000285 0.000000063 25 6 0.000000235 -0.000000411 0.000000006 26 6 0.000000650 -0.000000625 0.000000203 27 6 0.000000398 -0.000000756 0.000000034 28 6 -0.000000333 -0.000000554 0.000000083 29 6 -0.000000736 -0.000000419 -0.000000073 30 6 -0.000000473 -0.000000193 -0.000000027 31 6 -0.000000522 -0.000000751 -0.000000175 32 1 0.000000864 0.000000678 0.000000105 33 1 -0.000000727 0.000001626 -0.000000142 34 1 0.000000512 -0.000000813 0.000000100 35 1 -0.000001573 -0.000001510 -0.000000162 36 1 -0.000000425 0.000000710 -0.000000066 37 1 0.000001557 -0.000000701 0.000000199 38 1 0.000001170 -0.000000645 0.000000173 39 1 0.000000721 -0.000000854 0.000000089 40 1 -0.000001267 -0.000000324 -0.000000146 41 1 -0.000000798 -0.000000130 -0.000000077 42 1 -0.000000303 0.000001446 -0.000000086 43 1 0.000000525 0.000001658 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000686 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 0.000000064 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= -2.09D-11 DEPred=-1.71D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.43628722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01314 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00440 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.486514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669607 5.269909 7.278508 2 9 0 -1.115084 8.032209 3.890011 3 9 0 3.891424 9.710669 3.949327 4 8 0 3.114489 5.648244 4.846609 5 1 0 3.310378 5.419890 3.916267 6 7 0 5.280746 7.424253 0.936300 7 7 0 4.419012 6.009517 2.463416 8 7 0 4.982838 7.078436 3.075635 9 7 0 2.048255 7.513488 8.466230 10 7 0 -0.476428 9.384233 15.405862 11 6 0 4.621219 6.267888 1.183404 12 6 0 5.485253 7.908083 2.148345 13 6 0 4.947662 7.189114 4.523454 14 6 0 3.542165 6.942818 5.040571 15 6 0 2.431933 8.037997 4.930432 16 6 0 1.069223 7.566263 4.581842 17 6 0 0.118721 8.445181 4.214015 18 6 0 0.358923 9.865681 4.401162 19 6 0 1.646243 10.254508 4.347286 20 6 0 2.669025 9.406417 4.438415 21 6 0 3.080909 7.565690 6.292473 22 6 0 2.302097 6.892499 7.351530 23 6 0 1.021417 5.485219 8.851900 24 6 0 1.322237 6.728941 9.333543 25 6 0 0.937318 7.281649 10.646633 26 6 0 0.398999 6.469721 11.652100 27 6 0 0.031703 7.005751 12.875771 28 6 0 0.204895 8.373581 13.114525 29 6 0 0.748767 9.193468 12.120316 30 6 0 1.110772 8.647282 10.898926 31 6 0 -0.171959 8.933128 14.382014 32 1 0 4.280298 5.596850 0.408715 33 1 0 5.976184 8.836676 2.397669 34 1 0 0.844816 6.509522 4.642437 35 1 0 -0.460519 10.489158 4.752895 36 1 0 3.714640 8.343853 6.705539 37 1 0 0.453358 4.697112 9.323800 38 1 0 0.273913 5.404859 11.488637 39 1 0 -0.383093 6.370471 13.650083 40 1 0 0.883639 10.252697 12.308025 41 1 0 1.533029 9.275193 10.123538 42 1 0 5.318228 8.173750 4.796089 43 1 0 5.597748 6.424131 4.956752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183312 0.000000 3 F 5.978317 5.280708 0.000000 4 O 2.853937 4.948501 4.232261 0.000000 5 H 3.744234 5.139028 4.330068 0.977780 0.000000 6 N 7.609542 7.071115 4.029423 4.810134 4.096343 7 N 5.593868 6.062399 4.023035 2.740786 1.920288 8 N 5.649108 6.225556 2.980465 2.944915 2.500912 9 N 2.566653 5.587268 5.350447 4.209233 5.165101 10 N 9.358794 11.612523 12.265272 11.762233 12.730542 11 C 6.845309 6.583595 4.476123 4.009147 3.147371 12 C 6.916480 6.827390 3.005519 4.243586 3.747897 13 C 4.692474 6.153775 2.793475 2.416450 2.485865 14 C 3.363549 4.919404 2.995629 1.377116 1.907117 15 C 3.709031 3.696463 2.427038 2.486730 2.941883 16 C 3.592452 2.338148 3.600468 2.816383 3.173749 17 C 4.677470 1.340821 3.988083 4.147006 4.407688 18 C 5.578363 2.407404 3.564652 5.057504 5.358289 19 C 5.782632 3.573884 2.344135 4.860322 5.131145 20 C 5.116216 4.063088 1.351309 3.806432 4.071408 21 C 2.869608 4.857554 3.278446 2.401718 3.209901 22 C 1.743036 4.995816 4.695000 2.912521 3.871206 23 C 1.715247 5.972616 7.080014 4.522155 5.440964 24 C 2.544133 6.105005 6.669423 4.951025 5.917195 25 C 3.990941 7.101243 7.712379 6.406900 7.375322 26 C 4.709809 8.061256 9.057234 7.373155 8.331949 27 C 6.084836 9.116613 10.094327 8.707114 9.671472 28 C 6.770322 9.324728 9.968909 9.178869 10.147722 29 C 6.299633 8.518239 8.769769 8.430425 9.386594 30 C 4.982607 7.379543 7.560406 7.045541 8.000740 31 C 8.201850 10.572761 11.223039 10.607316 11.575896 32 H 7.356402 6.867354 5.441569 4.588753 3.643485 33 H 7.422332 7.291113 2.741848 4.934845 4.592068 34 H 3.027506 2.593440 4.473206 2.436166 2.791705 35 H 6.177113 2.685074 4.493459 6.018630 6.373153 36 H 3.736253 5.599157 3.081581 3.328980 4.061160 37 H 2.447565 6.565740 8.114247 5.294479 6.158440 38 H 4.437495 8.159131 9.405721 7.228046 8.158501 39 H 6.783935 9.927547 11.114544 9.500308 10.454305 40 H 7.123340 8.932437 8.899910 9.047122 9.983320 41 H 4.914789 6.885810 6.623635 6.595586 7.520142 42 H 5.282720 6.498348 2.261614 3.352193 3.519843 43 H 4.706705 6.984696 3.837679 2.603979 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626929 6.153012 0.000000 10 N 15.695694 14.242927 13.680453 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426468 12 C 1.320972 2.200158 1.341865 7.203077 14.611037 13 C 3.610250 2.432011 1.452469 4.904820 12.355813 14 C 4.483245 2.877784 2.440268 3.780551 11.381953 15 C 4.944240 3.761567 3.296688 3.595022 10.954704 16 C 5.571990 4.258201 4.221732 4.006215 11.083928 17 C 6.199372 5.243049 5.179144 4.761563 11.246932 18 C 6.495398 5.925301 5.559348 4.991135 11.046856 19 C 5.731909 5.408989 4.778848 4.963920 11.294035 20 C 4.797382 4.301396 3.553927 4.493531 11.409613 21 C 5.792053 4.344408 3.768661 2.407138 9.950658 22 C 7.092974 5.399504 5.050171 1.301007 8.877005 23 C 9.195568 7.254742 7.183067 2.305865 7.771761 24 C 9.309508 7.570088 7.258344 1.376535 6.867229 25 C 10.638434 8.983627 8.586475 2.458066 5.391642 26 C 11.814015 10.040130 9.743607 3.736210 4.832338 27 C 13.049083 11.342756 10.980059 4.875278 3.509521 28 C 13.227798 11.695884 11.193099 5.073892 2.595351 29 C 12.196359 10.810364 10.208182 4.226505 3.511739 30 C 10.869149 9.437165 8.868938 2.842952 4.834747 31 C 14.587526 13.102576 12.563679 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577824 16.182866 33 H 2.148062 3.228302 2.130206 7.348937 14.530971 34 H 5.852321 4.215806 4.461139 4.132506 11.218778 35 H 7.544678 7.008475 6.639003 5.379350 10.710127 36 H 6.048344 4.892941 4.047939 2.562494 9.713036 37 H 10.054408 8.032041 8.076290 3.348298 7.734668 38 H 11.853192 9.949979 9.785370 4.090178 5.634100 39 H 13.958145 12.179163 11.879116 5.838688 3.489160 40 H 12.516021 11.288037 10.588503 4.859937 3.492937 41 H 10.093399 8.813116 8.148611 2.473001 5.652677 42 H 3.932063 3.306639 2.066921 4.959698 12.149510 43 H 4.155089 2.788916 2.084426 5.109015 12.443541 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061727 3.615563 1.517726 0.000000 15 C 4.686841 4.132753 2.686099 1.563382 0.000000 16 C 5.084470 5.053718 3.897171 2.591247 1.483585 17 C 5.847879 5.775390 4.999213 3.828872 2.455606 18 C 6.439352 5.931832 5.313708 4.368639 2.813881 19 C 5.895232 5.007898 4.508552 3.878460 2.422868 20 C 4.925091 3.926903 3.180542 2.682216 1.473386 21 C 5.491760 4.803322 2.599232 1.472408 1.580949 22 C 6.619232 6.183609 3.883942 2.623134 2.681555 23 C 8.507466 8.410336 6.087209 4.796352 4.887140 24 C 8.804579 8.387380 6.040896 4.837709 4.725721 25 C 10.205466 9.659039 7.320160 6.190958 5.956584 26 C 11.289883 10.874751 8.486781 7.335913 7.195354 27 C 12.582509 12.067853 9.693373 8.585899 8.363913 28 C 12.895328 12.180146 9.884498 8.852863 8.488327 29 C 11.965406 11.114257 8.908449 7.936705 7.474128 30 C 10.600760 9.810971 7.582521 6.567891 6.143258 31 C 14.292703 13.517301 11.244702 10.247859 9.844487 32 H 1.080122 3.133693 4.462259 4.879607 5.460914 33 H 3.147863 1.079564 2.879458 4.061536 4.428825 34 H 5.126842 5.450700 4.160451 2.760789 2.222188 35 H 7.508957 6.985544 6.339665 5.355443 3.795522 36 H 5.968709 4.908460 2.759576 2.182834 2.211310 37 H 9.279247 9.333673 7.032223 5.738464 5.863271 38 H 11.217919 10.984774 8.575621 7.390829 7.389217 39 H 13.433977 13.003527 10.601060 9.479395 9.313287 40 H 12.393764 11.396981 9.300612 8.416588 7.856907 41 H 9.925059 9.005152 6.882760 5.942487 5.413597 42 H 4.143625 2.666275 1.086811 2.174710 2.892608 43 H 3.900792 3.178352 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640670 3.723983 4.034380 3.615489 2.644892 22 C 3.105657 4.125767 4.617402 4.556174 3.865314 23 C 4.750413 5.575501 6.279842 6.589998 6.129376 24 C 4.831541 5.532043 5.924145 6.115338 5.739772 25 C 6.072898 6.588057 6.783633 7.001589 6.786414 26 C 7.186108 7.701046 8.006887 8.321090 8.112610 27 C 8.377343 8.780977 8.950154 9.268021 9.160111 28 C 8.614261 8.901215 8.841537 9.081842 9.078192 29 C 7.718748 7.966586 7.758168 7.896281 7.921132 30 C 6.409046 6.761143 6.653623 6.767118 6.688994 31 C 9.972574 10.183850 10.038371 10.283369 10.352311 32 H 5.621796 6.317596 7.038447 6.644123 5.774729 33 H 5.519314 6.145099 6.051979 4.955768 3.927664 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303435 2.191746 1.088083 2.158246 3.326450 36 H 3.480369 4.375911 4.345912 3.672904 2.713338 37 H 5.576512 6.345857 7.138304 7.554688 7.138187 38 H 7.280660 7.885923 8.374871 8.740783 8.453086 39 H 9.261324 9.674483 9.915120 10.283286 10.167950 40 H 8.182009 8.328579 7.933700 7.997183 8.113850 41 H 5.817728 6.132834 5.871353 5.859775 5.798994 42 H 4.297556 5.239023 5.254837 4.244344 2.943752 43 H 4.685356 5.886938 6.292713 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721803 3.032782 2.509038 1.399992 27 C 7.276744 5.973672 4.413965 3.780143 2.421841 28 C 7.447451 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518026 4.950555 3.764155 2.421228 30 C 5.125494 4.133103 3.767883 2.484989 1.399533 31 C 8.825628 7.727408 6.625283 5.707725 4.232133 32 H 6.319294 7.334485 9.050975 9.470180 10.900873 33 H 5.016724 6.466798 8.799948 8.614413 9.790489 34 H 2.972915 3.099923 4.335893 4.720440 6.054346 35 H 4.843416 5.226940 6.636067 6.188682 6.854066 36 H 1.085254 2.125797 4.475724 3.903580 4.937005 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288763 4.841721 2.741825 2.737994 2.161346 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945133 6.153845 5.890045 4.632145 3.404443 41 H 4.471621 3.735335 4.030225 2.674308 2.145395 42 H 2.759438 4.155590 6.491563 6.216422 7.363225 43 H 3.069493 4.100688 6.082478 6.126108 7.404707 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926445 13.246247 13.629261 12.750254 11.375217 33 H 11.061282 12.185227 12.180855 11.044593 9.796911 34 H 7.023938 8.288256 8.698304 7.945531 6.616979 35 H 8.030795 8.851979 8.650740 7.577604 6.605692 36 H 6.242941 7.309330 7.307140 6.232019 4.945371 37 H 2.926786 4.257242 5.286564 5.303300 4.303146 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608566 9.725885 9.766395 8.692761 7.427754 43 H 8.476836 9.696907 9.971583 9.082868 7.770765 31 32 33 34 35 31 C 0.000000 32 H 15.040161 0.000000 33 H 13.469725 4.162744 0.000000 34 H 10.087966 5.528102 6.065111 0.000000 35 H 9.758301 8.079723 7.050456 4.189702 0.000000 36 H 8.624452 6.893184 4.890316 3.982092 5.084005 37 H 6.627246 9.743394 9.777979 5.035199 7.434792 38 H 4.584661 11.783576 11.266720 6.958209 8.471111 39 H 2.673483 14.059855 13.158244 9.092017 9.804567 40 H 2.675253 13.221490 11.231843 8.530775 7.677413 41 H 4.599849 10.745022 8.923170 6.177787 5.855917 42 H 11.072884 5.192954 2.573868 4.775425 6.225504 43 H 11.332261 4.806736 3.537300 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584400 2.284651 0.000000 39 H 8.301346 4.713439 2.456809 0.000000 40 H 6.560953 6.321018 4.954261 4.298536 0.000000 41 H 4.160473 4.771174 4.292827 4.954337 2.479759 42 H 2.499285 7.500276 8.826216 10.684104 8.967541 43 H 3.207754 6.965519 8.488090 10.552125 9.535301 41 42 43 41 H 0.000000 42 H 6.627414 0.000000 43 H 7.165624 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237911 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9902073629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9561238307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000083 -0.000051 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1802 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001104 -0.000000266 0.000000201 2 9 -0.000000346 -0.000001933 0.000000045 3 9 -0.000001118 0.000000629 -0.000000158 4 8 0.000000955 0.000000283 -0.000000026 5 1 0.000000995 0.000000388 0.000000134 6 7 0.000000131 0.000001197 -0.000000153 7 7 0.000000808 0.000000790 0.000000090 8 7 0.000000199 0.000001185 -0.000000171 9 7 0.000000079 -0.000000009 0.000000163 10 7 -0.000000758 -0.000000816 -0.000000082 11 6 0.000000376 0.000000915 0.000000183 12 6 -0.000000328 0.000001474 0.000000094 13 6 0.000000104 0.000001243 -0.000000045 14 6 0.000000456 0.000001053 -0.000000062 15 6 -0.000000432 -0.000000397 -0.000000115 16 6 -0.000000112 -0.000000623 -0.000000056 17 6 -0.000000330 -0.000001194 -0.000000096 18 6 -0.000001258 -0.000001207 -0.000000068 19 6 -0.000001516 -0.000000276 -0.000000180 20 6 -0.000000775 0.000000076 -0.000000096 21 6 -0.000000012 0.000000375 0.000000243 22 6 0.000000404 0.000000102 -0.000000058 23 6 0.000001090 -0.000000338 0.000000123 24 6 0.000000516 -0.000000277 0.000000099 25 6 0.000000215 -0.000000356 0.000000072 26 6 0.000000675 -0.000000564 -0.000000005 27 6 0.000000422 -0.000000684 0.000000119 28 6 -0.000000250 -0.000000679 -0.000000157 29 6 -0.000000742 -0.000000348 -0.000000104 30 6 -0.000000495 -0.000000407 -0.000000069 31 6 -0.000000633 -0.000000665 0.000000101 32 1 0.000000991 0.000000650 0.000000080 33 1 -0.000000735 0.000001727 -0.000000148 34 1 0.000000545 -0.000000825 0.000000067 35 1 -0.000001496 -0.000001482 -0.000000103 36 1 -0.000000343 0.000000863 -0.000000078 37 1 0.000001505 -0.000000752 0.000000229 38 1 0.000001235 -0.000000711 0.000000182 39 1 0.000000765 -0.000000899 0.000000161 40 1 -0.000001299 -0.000000295 -0.000000153 41 1 -0.000000841 -0.000000097 -0.000000125 42 1 -0.000000380 0.000001531 -0.000000096 43 1 0.000000627 0.000001622 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000072 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= 8.55D-11 DEPred=-2.49D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.02579644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45312 0.54688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000023 0.000004 NO Predicted change in Energy=-2.469645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669562 5.269924 7.278493 2 9 0 -1.115084 8.032214 3.889976 3 9 0 3.891424 9.710672 3.949329 4 8 0 3.114482 5.648247 4.846608 5 1 0 3.310380 5.419890 3.916269 6 7 0 5.280766 7.424243 0.936312 7 7 0 4.419033 6.009506 2.463427 8 7 0 4.982845 7.078433 3.075645 9 7 0 2.048245 7.513490 8.466229 10 7 0 -0.476385 9.384218 15.405885 11 6 0 4.621247 6.267873 1.183416 12 6 0 5.485259 7.908081 2.148356 13 6 0 4.947658 7.189116 4.523464 14 6 0 3.542158 6.942821 5.040571 15 6 0 2.431925 8.037998 4.930422 16 6 0 1.069218 7.566266 4.581820 17 6 0 0.118719 8.445185 4.213990 18 6 0 0.358920 9.865684 4.401145 19 6 0 1.646241 10.254511 4.347277 20 6 0 2.669022 9.406419 4.438409 21 6 0 3.080892 7.565694 6.292470 22 6 0 2.302075 6.892505 7.351523 23 6 0 1.021380 5.485233 8.851889 24 6 0 1.322220 6.728947 9.333539 25 6 0 0.937314 7.281650 10.646635 26 6 0 0.399021 6.469715 11.652110 27 6 0 0.031737 7.005741 12.875786 28 6 0 0.204915 8.373574 13.114537 29 6 0 0.748761 9.193468 12.120319 30 6 0 1.110754 8.647286 10.898924 31 6 0 -0.171927 8.933116 14.382032 32 1 0 4.280339 5.596828 0.408727 33 1 0 5.976179 8.836679 2.397680 34 1 0 0.844811 6.509524 4.642408 35 1 0 -0.460523 10.489160 4.752876 36 1 0 3.714619 8.343859 6.705538 37 1 0 0.453310 4.697131 9.323784 38 1 0 0.273949 5.404851 11.488650 39 1 0 -0.383038 6.370456 13.650105 40 1 0 0.883621 10.252699 12.308026 41 1 0 1.532992 9.275202 10.123530 42 1 0 5.318220 8.173754 4.796098 43 1 0 5.597742 6.424136 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978314 5.280707 0.000000 4 O 2.853942 4.948503 4.232262 0.000000 5 H 3.744238 5.139033 4.330071 0.977780 0.000000 6 N 7.609543 7.071115 4.029429 4.810131 4.096340 7 N 5.593874 6.062413 4.023047 2.740787 1.920289 8 N 5.649113 6.225558 2.980470 2.944915 2.500911 9 N 2.566653 5.587291 5.350448 4.209233 5.165102 10 N 9.358793 11.612580 12.265277 11.762233 12.730544 11 C 6.845312 6.583605 4.476134 4.009146 3.147369 12 C 6.916481 6.827384 3.005519 4.243583 3.747894 13 C 4.692483 6.153776 2.793475 2.416450 2.485866 14 C 3.363553 4.919405 2.995629 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486728 2.941884 16 C 3.592443 2.338148 3.600467 2.816383 3.173751 17 C 4.677454 1.340821 3.988082 4.147007 4.407692 18 C 5.578345 2.407404 3.564652 5.057503 5.358293 19 C 5.782619 3.573884 2.344135 4.860322 5.131149 20 C 5.116208 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857554 3.278445 2.401717 3.209902 22 C 1.743036 4.995821 4.695000 2.912522 3.871207 23 C 1.715247 5.972619 7.080013 4.522159 5.440968 24 C 2.544132 6.105026 6.669424 4.951027 5.917197 25 C 3.990941 7.101277 7.712381 6.406900 7.375324 26 C 4.709809 8.061305 9.057235 7.373153 8.331949 27 C 6.084836 9.116668 10.094329 8.707113 9.671472 28 C 6.770321 9.324777 9.968913 9.178869 10.147723 29 C 6.299631 8.518274 8.769773 8.430427 9.386598 30 C 4.982606 7.379569 7.560409 7.045544 8.000744 31 C 8.201849 10.572815 11.223044 10.607316 11.575898 32 H 7.356406 6.867372 5.441583 4.588753 3.643485 33 H 7.422333 7.291099 2.741839 4.934841 4.592064 34 H 3.027502 2.593440 4.473204 2.436166 2.791703 35 H 6.177089 2.685075 4.493459 6.018628 6.373156 36 H 3.736256 5.599156 3.081578 3.328980 4.061161 37 H 2.447566 6.565738 8.114246 5.294485 6.158445 38 H 4.437495 8.159185 9.405721 7.228042 8.158498 39 H 6.783936 9.927611 11.114546 9.500305 10.454304 40 H 7.123339 8.932466 8.899916 9.047125 9.983325 41 H 4.914788 6.885821 6.623639 6.595591 7.520148 42 H 5.282728 6.498346 2.261611 3.352193 3.519843 43 H 4.706718 6.984698 3.837679 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153011 0.000000 10 N 15.695695 14.242929 13.680448 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426473 12 C 1.320973 2.200158 1.341864 7.203074 14.611032 13 C 3.610250 2.432011 1.452469 4.904814 12.355800 14 C 4.483244 2.877788 2.440268 3.780551 11.381952 15 C 4.944239 3.761574 3.296688 3.595031 10.954721 16 C 5.571987 4.258210 4.221732 4.006234 11.083963 17 C 6.199373 5.243063 5.179147 4.761582 11.246975 18 C 6.495404 5.925317 5.559353 4.991146 11.046893 19 C 5.731917 5.409005 4.778854 4.963926 11.294059 20 C 4.797387 4.301409 3.553931 4.493537 11.409628 21 C 5.792053 4.344412 3.768661 2.407138 9.950657 22 C 7.092974 5.399508 5.050171 1.301007 8.877005 23 C 9.195569 7.254747 7.183069 2.305865 7.771760 24 C 9.309509 7.570092 7.258344 1.376535 6.867228 25 C 10.638434 8.983630 8.586472 2.458066 5.391642 26 C 11.814012 10.040128 9.743599 3.736207 4.832338 27 C 13.049081 11.342755 10.980051 4.875276 3.509521 28 C 13.227799 11.695886 11.193094 5.073892 2.595351 29 C 12.196362 10.810369 10.208182 4.226507 3.511739 30 C 10.869153 9.437171 8.868939 2.842954 4.834747 31 C 14.587527 13.102578 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182877 33 H 2.148062 3.228302 2.130206 7.348930 14.530960 34 H 5.852312 4.215808 4.461135 4.132531 11.218817 35 H 7.544686 7.008491 6.639007 5.379360 10.710170 36 H 6.048345 4.892945 4.047940 2.562488 9.713028 37 H 10.054410 8.032048 8.076294 3.348298 7.734666 38 H 11.853185 9.949974 9.785358 4.090173 5.634101 39 H 13.958141 12.179160 11.879105 5.838685 3.489160 40 H 12.516027 11.288045 10.588506 4.859940 3.492936 41 H 10.093406 8.813125 8.148617 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149496 43 H 4.155090 2.788912 2.084426 5.109004 12.443517 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686845 4.132749 2.686098 1.563381 0.000000 16 C 5.084474 5.053711 3.897171 2.591248 1.483585 17 C 5.847890 5.775385 4.999213 3.828872 2.455606 18 C 6.439367 5.931831 5.313708 4.368638 2.813880 19 C 5.895249 5.007898 4.508552 3.878459 2.422868 20 C 4.925102 3.926901 3.180542 2.682215 1.473387 21 C 5.491763 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183608 3.883942 2.623135 2.681557 23 C 8.507469 8.410336 6.087211 4.796355 4.887141 24 C 8.804582 8.387377 6.040892 4.837710 4.725728 25 C 10.205469 9.659035 7.320153 6.190958 5.956594 26 C 11.289883 10.874743 8.486768 7.335910 7.195367 27 C 12.582510 12.067845 9.693358 8.585896 8.363927 28 C 12.895332 12.180141 9.884487 8.852862 8.488341 29 C 11.965413 11.114256 8.908444 7.936706 7.474141 30 C 10.600767 9.810971 7.582518 6.567893 6.143269 31 C 14.292708 13.517295 11.244690 10.247858 9.844502 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079564 2.879458 4.061531 4.428816 34 H 5.126839 5.450689 4.160450 2.760790 2.222188 35 H 7.508974 6.985543 6.339664 5.355440 3.795520 36 H 5.968711 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333674 7.032228 5.738468 5.863271 38 H 11.217916 10.984762 8.575603 7.390822 7.389227 39 H 13.433976 13.003516 10.601043 9.479390 9.313302 40 H 12.393774 11.396982 9.300610 8.416591 7.856920 41 H 9.925068 9.005155 6.882764 5.942492 5.413606 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034376 3.615485 2.644891 22 C 3.105663 4.125769 4.617399 4.556171 3.865313 23 C 4.750418 5.575502 6.279835 6.589992 6.129374 24 C 4.831558 5.532059 5.924152 6.115341 5.739776 25 C 6.072922 6.588083 6.783651 7.001599 6.786422 26 C 7.186138 7.701083 8.006916 8.321107 8.112620 27 C 8.377377 8.781019 8.950189 9.268042 9.160124 28 C 8.614292 8.901253 8.841567 9.081861 9.078204 29 C 7.718773 7.966613 7.758189 7.896295 7.921142 30 C 6.409067 6.761163 6.653637 6.767126 6.689001 31 C 9.972607 10.183891 10.038406 10.283391 10.352326 32 H 5.621805 6.317614 7.038470 6.644145 5.774744 33 H 5.519301 6.145086 6.051968 4.955758 3.927654 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345905 3.672897 2.713334 37 H 5.576514 6.345854 7.138293 7.554679 7.138184 38 H 7.280691 7.885963 8.374902 8.740800 8.453095 39 H 9.261361 9.674531 9.915160 10.283310 10.167964 40 H 8.182031 8.328602 7.933717 7.997195 8.113860 41 H 5.817740 6.132843 5.871355 5.859776 5.798998 42 H 4.297555 5.239021 5.254834 4.244340 2.943749 43 H 4.685357 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133104 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319299 7.334489 9.050981 9.470187 10.900881 33 H 5.016720 6.466794 8.799946 8.614407 9.790482 34 H 2.972921 3.099935 4.335905 4.720464 6.054377 35 H 4.843410 5.226934 6.636055 6.188687 6.854084 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741829 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735338 4.030221 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216418 7.363217 43 H 3.069492 4.100687 6.082481 6.126100 7.404693 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926450 13.246253 13.629270 12.750265 11.375227 33 H 11.061269 12.185214 12.180845 11.044588 9.796907 34 H 7.023976 8.288296 8.698340 7.945561 6.617005 35 H 8.030827 8.852017 8.650774 7.577626 6.605704 36 H 6.242930 7.309320 7.307132 6.232015 4.945368 37 H 2.926790 4.257243 5.286562 5.303295 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608552 9.725869 9.766383 8.692755 7.427751 43 H 8.476812 9.696881 9.971562 9.082855 7.770756 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.088005 5.528103 6.065096 0.000000 35 H 9.758341 8.079747 7.050445 4.189702 0.000000 36 H 8.624444 6.893188 4.890313 3.982096 5.083996 37 H 6.627244 9.743401 9.777979 5.035209 7.434776 38 H 4.584661 11.783578 11.266704 6.958248 8.471145 39 H 2.673483 14.059861 13.158229 9.092061 9.804612 40 H 2.675253 13.221503 11.231840 8.530802 7.677431 41 H 4.599849 10.745034 8.923171 6.177805 5.855914 42 H 11.072871 5.192954 2.573867 4.775424 6.225500 43 H 11.332238 4.806733 3.537304 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584386 2.284662 0.000000 39 H 8.301333 4.713443 2.456810 0.000000 40 H 6.560952 6.321012 4.954261 4.298536 0.000000 41 H 4.160477 4.771167 4.292826 4.954337 2.479760 42 H 2.499286 7.500280 8.826196 10.684085 8.967538 43 H 3.207753 6.965525 8.488060 10.552094 9.535292 41 42 43 41 H 0.000000 42 H 6.627418 0.000000 43 H 7.165625 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894658808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553823612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000045 0.000027 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2202 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001298 -0.000000238 0.000000202 2 9 -0.000000278 -0.000001880 0.000000053 3 9 -0.000001217 0.000000676 -0.000000168 4 8 0.000000977 0.000000340 0.000000079 5 1 0.000001051 0.000000405 0.000000148 6 7 -0.000000039 0.000001237 -0.000000068 7 7 0.000000700 0.000000936 0.000000076 8 7 0.000000223 0.000001153 -0.000000026 9 7 -0.000000002 0.000000106 -0.000000141 10 7 -0.000000843 -0.000000767 -0.000000025 11 6 0.000000549 0.000000920 0.000000051 12 6 -0.000000191 0.000001356 -0.000000055 13 6 0.000000195 0.000001299 -0.000000018 14 6 0.000000270 0.000000555 0.000000049 15 6 -0.000000210 0.000000109 -0.000000052 16 6 -0.000000038 -0.000000728 0.000000027 17 6 -0.000000524 -0.000001268 -0.000000010 18 6 -0.000001199 -0.000001087 -0.000000114 19 6 -0.000001382 -0.000000421 -0.000000184 20 6 -0.000000954 0.000000081 -0.000000148 21 6 0.000000016 0.000000424 0.000000017 22 6 0.000000373 0.000000116 0.000000054 23 6 0.000001155 -0.000000527 0.000000156 24 6 0.000000469 -0.000000297 0.000000061 25 6 0.000000235 -0.000000377 0.000000050 26 6 0.000000582 -0.000000623 0.000000197 27 6 0.000000361 -0.000000470 0.000000099 28 6 -0.000000357 -0.000000543 0.000000117 29 6 -0.000000800 -0.000000520 0.000000138 30 6 -0.000000419 -0.000000210 0.000000007 31 6 -0.000000416 -0.000000915 -0.000000454 32 1 0.000000882 0.000000687 0.000000085 33 1 -0.000000692 0.000001669 -0.000000145 34 1 0.000000516 -0.000000831 0.000000103 35 1 -0.000001550 -0.000001484 -0.000000145 36 1 -0.000000405 0.000000767 -0.000000087 37 1 0.000001546 -0.000000739 0.000000234 38 1 0.000001165 -0.000000686 0.000000138 39 1 0.000000698 -0.000000856 0.000000042 40 1 -0.000001234 -0.000000363 -0.000000171 41 1 -0.000000744 -0.000000132 -0.000000095 42 1 -0.000000337 0.000001482 -0.000000092 43 1 0.000000567 0.000001645 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000088 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= -6.09D-11 DEPred=-2.47D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.94929099D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34958 0.65042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 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0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.851259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669590 5.269914 7.278501 2 9 0 -1.115087 8.032208 3.890007 3 9 0 3.891419 9.710670 3.949323 4 8 0 3.114490 5.648244 4.846607 5 1 0 3.310380 5.419890 3.916266 6 7 0 5.280755 7.424250 0.936303 7 7 0 4.419023 6.009513 2.463419 8 7 0 4.982842 7.078437 3.075637 9 7 0 2.048254 7.513487 8.466229 10 7 0 -0.476414 9.384232 15.405867 11 6 0 4.621232 6.267883 1.183408 12 6 0 5.485255 7.908085 2.148348 13 6 0 4.947661 7.189117 4.523456 14 6 0 3.542164 6.942819 5.040570 15 6 0 2.431930 8.037995 4.930428 16 6 0 1.069221 7.566261 4.581835 17 6 0 0.118718 8.445180 4.214013 18 6 0 0.358919 9.865679 4.401167 19 6 0 1.646239 10.254506 4.347290 20 6 0 2.669022 9.406416 4.438414 21 6 0 3.080904 7.565690 6.292472 22 6 0 2.302090 6.892500 7.351527 23 6 0 1.021402 5.485224 8.851895 24 6 0 1.322231 6.728943 9.333541 25 6 0 0.937317 7.281649 10.646633 26 6 0 0.399001 6.469721 11.652100 27 6 0 0.031709 7.005750 12.875773 28 6 0 0.204902 8.373580 13.114527 29 6 0 0.748771 9.193468 12.120317 30 6 0 1.110772 8.647282 10.898925 31 6 0 -0.171948 8.933126 14.382018 32 1 0 4.280319 5.596841 0.408718 33 1 0 5.976180 8.836680 2.397672 34 1 0 0.844815 6.509519 4.642424 35 1 0 -0.460522 10.489154 4.752905 36 1 0 3.714633 8.343854 6.705538 37 1 0 0.453337 4.697119 9.323792 38 1 0 0.273915 5.404859 11.488638 39 1 0 -0.383084 6.370470 13.650086 40 1 0 0.883643 10.252697 12.308026 41 1 0 1.533027 9.275194 10.123537 42 1 0 5.318224 8.173754 4.796091 43 1 0 5.597749 6.424136 4.956758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978317 5.280706 0.000000 4 O 2.853941 4.948504 4.232262 0.000000 5 H 3.744237 5.139033 4.330068 0.977780 0.000000 6 N 7.609544 7.071123 4.029424 4.810133 4.096342 7 N 5.593873 6.062411 4.023038 2.740786 1.920289 8 N 5.649112 6.225561 2.980466 2.944915 2.500912 9 N 2.566653 5.587271 5.350450 4.209234 5.165102 10 N 9.358793 11.612531 12.265273 11.762234 12.730543 11 C 6.845312 6.583607 4.476125 4.009146 3.147370 12 C 6.916482 6.827393 3.005517 4.243585 3.747897 13 C 4.692480 6.153778 2.793476 2.416450 2.485866 14 C 3.363552 4.919405 2.995630 1.377117 1.907117 15 C 3.709028 3.696463 2.427039 2.486729 2.941882 16 C 3.592445 2.338148 3.600467 2.816384 3.173750 17 C 4.677457 1.340821 3.988082 4.147008 4.407691 18 C 5.578348 2.407405 3.564652 5.057504 5.358292 19 C 5.782622 3.573883 2.344135 4.860322 5.131147 20 C 5.116211 4.063088 1.351309 3.806432 4.071409 21 C 2.869608 4.857552 3.278448 2.401718 3.209902 22 C 1.743036 4.995813 4.695002 2.912522 3.871207 23 C 1.715247 5.972607 7.080014 4.522159 5.440967 24 C 2.544133 6.105004 6.669425 4.951027 5.917197 25 C 3.990941 7.101245 7.712381 6.406901 7.375324 26 C 4.709809 8.061260 9.057236 7.373157 8.331951 27 C 6.084836 9.116619 10.094329 8.707116 9.671474 28 C 6.770321 9.324734 9.968911 9.178870 10.147723 29 C 6.299632 8.518244 8.769771 8.430426 9.386596 30 C 4.982606 7.379546 7.560408 7.045542 8.000742 31 C 8.201849 10.572769 11.223041 10.607317 11.575897 32 H 7.356406 6.867371 5.441572 4.588754 3.643485 33 H 7.422334 7.291112 2.741843 4.934844 4.592066 34 H 3.027503 2.593440 4.473204 2.436167 2.791703 35 H 6.177093 2.685075 4.493459 6.018629 6.373155 36 H 3.736255 5.599155 3.081584 3.328980 4.061161 37 H 2.447566 6.565728 8.114248 5.294483 6.158444 38 H 4.437496 8.159135 9.405723 7.228048 8.158503 39 H 6.783936 9.927555 11.114546 9.500309 10.454307 40 H 7.123339 8.932442 8.899912 9.047123 9.983322 41 H 4.914788 6.885812 6.623637 6.595587 7.520144 42 H 5.282725 6.498347 2.261614 3.352193 3.519843 43 H 4.706714 6.984699 3.837680 2.603981 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626931 6.153012 0.000000 10 N 15.695693 14.242928 13.680450 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426470 12 C 1.320973 2.200158 1.341864 7.203076 14.611034 13 C 3.610250 2.432011 1.452469 4.904818 12.355808 14 C 4.483245 2.877786 2.440268 3.780551 11.381952 15 C 4.944241 3.761570 3.296688 3.595025 10.954708 16 C 5.571991 4.258207 4.221733 4.006221 11.083937 17 C 6.199379 5.243059 5.179149 4.761565 11.246937 18 C 6.495408 5.925313 5.559353 4.991131 11.046854 19 C 5.731918 5.408999 4.778853 4.963916 11.294032 20 C 4.797386 4.301402 3.553929 4.493532 11.409614 21 C 5.792054 4.344409 3.768661 2.407138 9.950657 22 C 7.092975 5.399507 5.050172 1.301007 8.877004 23 C 9.195570 7.254746 7.183069 2.305865 7.771761 24 C 9.309509 7.570091 7.258345 1.376535 6.867228 25 C 10.638434 8.983629 8.586474 2.458066 5.391642 26 C 11.814015 10.040131 9.743606 3.736209 4.832338 27 C 13.049083 11.342757 10.980057 4.875277 3.509521 28 C 13.227798 11.695885 11.193096 5.073892 2.595351 29 C 12.196359 10.810365 10.208180 4.226505 3.511739 30 C 10.869149 9.437167 8.868937 2.842952 4.834746 31 C 14.587526 13.102577 12.563677 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182870 33 H 2.148062 3.228302 2.130206 7.348934 14.530964 34 H 5.852318 4.215807 4.461138 4.132517 11.218793 35 H 7.544690 7.008487 6.639008 5.379342 10.710121 36 H 6.048345 4.892943 4.047939 2.562492 9.713032 37 H 10.054411 8.032046 8.076294 3.348298 7.734668 38 H 11.853192 9.949981 9.785369 4.090177 5.634100 39 H 13.958145 12.179165 11.879114 5.838687 3.489160 40 H 12.516021 11.288038 10.588501 4.859937 3.492936 41 H 10.093399 8.813118 8.148610 2.473002 5.652677 42 H 3.932063 3.306639 2.066921 4.959695 12.149503 43 H 4.155089 2.788915 2.084426 5.109010 12.443532 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615562 1.517726 0.000000 15 C 4.686843 4.132752 2.686098 1.563381 0.000000 16 C 5.084474 5.053717 3.897171 2.591248 1.483585 17 C 5.847890 5.775392 4.999214 3.828873 2.455606 18 C 6.439365 5.931837 5.313708 4.368638 2.813880 19 C 5.895244 5.007902 4.508552 3.878459 2.422867 20 C 4.925097 3.926903 3.180542 2.682216 1.473387 21 C 5.491762 4.803322 2.599232 1.472408 1.580950 22 C 6.619234 6.183609 3.883943 2.623135 2.681555 23 C 8.507469 8.410337 6.087211 4.796355 4.887139 24 C 8.804581 8.387380 6.040895 4.837710 4.725722 25 C 10.205468 9.659037 7.320158 6.190959 5.956587 26 C 11.289885 10.874750 8.486779 7.335914 7.195357 27 C 12.582511 12.067851 9.693369 8.585899 8.363917 28 C 12.895330 12.180143 9.884494 8.852862 8.488330 29 C 11.965408 11.114254 8.908445 7.936704 7.474132 30 C 10.600762 9.810969 7.582518 6.567891 6.143261 31 C 14.292705 13.517297 11.244697 10.247858 9.844490 32 H 1.080122 3.133693 4.462259 4.879609 5.460918 33 H 3.147863 1.079565 2.879458 4.061534 4.428821 34 H 5.126842 5.450696 4.160451 2.760789 2.222188 35 H 7.508972 6.985549 6.339664 5.355440 3.795520 36 H 5.968710 4.908460 2.759576 2.182834 2.211310 37 H 9.279251 9.333675 7.032227 5.738467 5.863269 38 H 11.217921 10.984773 8.575619 7.390829 7.389219 39 H 13.433978 13.003524 10.601057 9.479394 9.313291 40 H 12.393766 11.396977 9.300607 8.416587 7.856911 41 H 9.925061 9.005150 6.882757 5.942487 5.413600 42 H 4.143624 2.666275 1.086811 2.174709 2.892606 43 H 3.900791 3.178352 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640671 3.723981 4.034375 3.615485 2.644892 22 C 3.105658 4.125763 4.617394 4.556168 3.865313 23 C 4.750412 5.575493 6.279829 6.589988 6.129373 24 C 4.831545 5.532042 5.924137 6.115332 5.739772 25 C 6.072905 6.588058 6.783627 7.001584 6.786414 26 C 7.186115 7.701049 8.006883 8.321086 8.112611 27 C 8.377351 8.780981 8.950151 9.268018 9.160112 28 C 8.614270 8.901220 8.841534 9.081838 9.078192 29 C 7.718756 7.966589 7.758165 7.896277 7.921133 30 C 6.409053 6.761145 6.653618 6.767113 6.688994 31 C 9.972582 10.183855 10.038369 10.283366 10.352312 32 H 5.621803 6.317612 7.038466 6.644138 5.774737 33 H 5.519310 6.145098 6.051979 4.955767 3.927661 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480369 4.375908 4.345905 3.672898 2.713336 37 H 5.576508 6.345847 7.138288 7.554677 7.138183 38 H 7.280666 7.885925 8.374867 8.740779 8.453086 39 H 9.261333 9.674488 9.915118 10.283283 10.167951 40 H 8.182017 8.328582 7.933696 7.997179 8.113850 41 H 5.817733 6.132835 5.871347 5.859769 5.798993 42 H 4.297555 5.239021 5.254834 4.244340 2.943749 43 H 4.685358 5.886940 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309038 5.213378 4.271898 2.796292 29 C 6.484773 5.518026 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825627 7.727407 6.625283 5.707724 4.232133 32 H 6.319297 7.334488 9.050979 9.470184 10.900877 33 H 5.016723 6.466796 8.799948 8.614411 9.790486 34 H 2.972918 3.099929 4.335897 4.720450 6.054359 35 H 4.843408 5.226928 6.636047 6.188669 6.854055 36 H 1.085254 2.125796 4.475725 3.903578 4.937002 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288762 4.841721 2.741827 2.737994 2.161346 39 H 8.219626 6.866915 5.077291 4.655015 3.405061 40 H 6.945132 6.153844 5.890044 4.632145 3.404443 41 H 4.471620 3.735335 4.030224 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216421 7.363222 43 H 3.069492 4.100689 6.082483 6.126107 7.404703 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246251 13.629265 12.750258 11.375222 33 H 11.061278 12.185222 12.180849 11.044588 9.796906 34 H 7.023951 8.288270 8.698318 7.945545 6.616991 35 H 8.030786 8.851970 8.650732 7.577595 6.605681 36 H 6.242938 7.309327 7.307136 6.232015 4.945367 37 H 2.926788 4.257243 5.286564 5.303299 4.303145 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608563 9.725880 9.766390 8.692756 7.427750 43 H 8.476831 9.696900 9.971576 9.082861 7.770759 31 32 33 34 35 31 C 0.000000 32 H 15.040165 0.000000 33 H 13.469719 4.162744 0.000000 34 H 10.087981 5.528104 6.065105 0.000000 35 H 9.758294 8.079743 7.050456 4.189702 0.000000 36 H 8.624447 6.893187 4.890315 3.982095 5.083995 37 H 6.627246 9.743399 9.777980 5.035201 7.434770 38 H 4.584661 11.783580 11.266716 6.958221 8.471101 39 H 2.673483 14.059860 13.158239 9.092032 9.804560 40 H 2.675253 13.221495 11.231837 8.530788 7.677405 41 H 4.599849 10.745026 8.923166 6.177797 5.855905 42 H 11.072878 5.192953 2.573867 4.775424 6.225499 43 H 11.332253 4.806735 3.537301 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584397 2.284655 0.000000 39 H 8.301342 4.713441 2.456809 0.000000 40 H 6.560949 6.321017 4.954261 4.298536 0.000000 41 H 4.160470 4.771172 4.292827 4.954337 2.479759 42 H 2.499285 7.500279 8.826213 10.684099 8.967535 43 H 3.207752 6.965525 8.488086 10.552118 9.535293 41 42 43 41 H 0.000000 42 H 6.627410 0.000000 43 H 7.165619 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237908 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9901119826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9560284496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000032 -0.000021 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1858 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001168 -0.000000238 0.000000152 2 9 -0.000000334 -0.000001915 -0.000000001 3 9 -0.000001126 0.000000697 -0.000000170 4 8 0.000000933 0.000000340 0.000000045 5 1 0.000001063 0.000000376 0.000000143 6 7 0.000000034 0.000001204 -0.000000070 7 7 0.000000744 0.000000821 0.000000060 8 7 0.000000253 0.000001224 0.000000002 9 7 0.000000034 0.000000054 0.000000090 10 7 -0.000000772 -0.000000804 -0.000000049 11 6 0.000000579 0.000000911 0.000000066 12 6 -0.000000312 0.000001441 -0.000000092 13 6 0.000000122 0.000001267 0.000000000 14 6 0.000000319 0.000000803 0.000000073 15 6 -0.000000397 -0.000000154 -0.000000165 16 6 -0.000000007 -0.000000667 -0.000000011 17 6 -0.000000383 -0.000001215 0.000000029 18 6 -0.000001264 -0.000001196 -0.000000122 19 6 -0.000001440 -0.000000245 -0.000000195 20 6 -0.000000916 -0.000000019 -0.000000038 21 6 0.000000047 0.000000401 0.000000085 22 6 0.000000422 0.000000053 -0.000000020 23 6 0.000001102 -0.000000410 0.000000163 24 6 0.000000501 -0.000000271 0.000000089 25 6 0.000000214 -0.000000387 0.000000033 26 6 0.000000712 -0.000000607 0.000000032 27 6 0.000000389 -0.000000718 0.000000110 28 6 -0.000000290 -0.000000619 -0.000000026 29 6 -0.000000737 -0.000000356 -0.000000102 30 6 -0.000000517 -0.000000342 -0.000000097 31 6 -0.000000585 -0.000000711 -0.000000009 32 1 0.000000925 0.000000676 0.000000096 33 1 -0.000000733 0.000001662 -0.000000151 34 1 0.000000522 -0.000000804 0.000000077 35 1 -0.000001512 -0.000001491 -0.000000143 36 1 -0.000000394 0.000000800 -0.000000073 37 1 0.000001534 -0.000000722 0.000000223 38 1 0.000001228 -0.000000681 0.000000171 39 1 0.000000758 -0.000000881 0.000000141 40 1 -0.000001290 -0.000000306 -0.000000146 41 1 -0.000000820 -0.000000118 -0.000000096 42 1 -0.000000341 0.000001495 -0.000000098 43 1 0.000000567 0.000001649 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000037 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= 5.41D-11 DEPred=-3.85D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.36597670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75942 0.24058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 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0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.306926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669582 5.269917 7.278499 2 9 0 -1.115086 8.032209 3.889997 3 9 0 3.891420 9.710671 3.949325 4 8 0 3.114488 5.648245 4.846608 5 1 0 3.310381 5.419890 3.916268 6 7 0 5.280758 7.424248 0.936306 7 7 0 4.419026 6.009511 2.463422 8 7 0 4.982843 7.078436 3.075640 9 7 0 2.048251 7.513489 8.466229 10 7 0 -0.476405 9.384227 15.405873 11 6 0 4.621237 6.267879 1.183411 12 6 0 5.485256 7.908084 2.148350 13 6 0 4.947660 7.189117 4.523459 14 6 0 3.542162 6.942820 5.040571 15 6 0 2.431929 8.037996 4.930426 16 6 0 1.069220 7.566262 4.581830 17 6 0 0.118718 8.445181 4.214005 18 6 0 0.358919 9.865680 4.401160 19 6 0 1.646239 10.254508 4.347285 20 6 0 2.669021 9.406417 4.438412 21 6 0 3.080900 7.565691 6.292471 22 6 0 2.302085 6.892502 7.351526 23 6 0 1.021396 5.485227 8.851893 24 6 0 1.322228 6.728944 9.333540 25 6 0 0.937316 7.281649 10.646633 26 6 0 0.399005 6.469719 11.652102 27 6 0 0.031716 7.005748 12.875777 28 6 0 0.204906 8.373578 13.114530 29 6 0 0.748770 9.193468 12.120318 30 6 0 1.110769 8.647283 10.898926 31 6 0 -0.171941 8.933123 14.382022 32 1 0 4.280325 5.596836 0.408721 33 1 0 5.976179 8.836681 2.397674 34 1 0 0.844815 6.509520 4.642419 35 1 0 -0.460523 10.489155 4.752895 36 1 0 3.714628 8.343857 6.705538 37 1 0 0.453330 4.697123 9.323790 38 1 0 0.273922 5.404857 11.488640 39 1 0 -0.383073 6.370466 13.650091 40 1 0 0.883640 10.252697 12.308028 41 1 0 1.533020 9.275196 10.123536 42 1 0 5.318223 8.173755 4.796093 43 1 0 5.597747 6.424137 4.956762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183298 0.000000 3 F 5.978316 5.280706 0.000000 4 O 2.853941 4.948503 4.232262 0.000000 5 H 3.744237 5.139033 4.330070 0.977780 0.000000 6 N 7.609543 7.071119 4.029426 4.810133 4.096341 7 N 5.593873 6.062411 4.023042 2.740787 1.920289 8 N 5.649112 6.225560 2.980468 2.944915 2.500912 9 N 2.566653 5.587277 5.350449 4.209234 5.165102 10 N 9.358793 11.612548 12.265274 11.762234 12.730543 11 C 6.845312 6.583606 4.476129 4.009146 3.147370 12 C 6.916481 6.827390 3.005518 4.243584 3.747896 13 C 4.692480 6.153777 2.793476 2.416450 2.485866 14 C 3.363552 4.919405 2.995630 1.377117 1.907117 15 C 3.709027 3.696463 2.427039 2.486729 2.941883 16 C 3.592445 2.338148 3.600467 2.816384 3.173750 17 C 4.677457 1.340821 3.988082 4.147007 4.407691 18 C 5.578348 2.407405 3.564652 5.057504 5.358293 19 C 5.782621 3.573883 2.344135 4.860322 5.131148 20 C 5.116210 4.063087 1.351309 3.806432 4.071410 21 C 2.869608 4.857553 3.278447 2.401718 3.209902 22 C 1.743036 4.995816 4.695001 2.912522 3.871207 23 C 1.715247 5.972611 7.080014 4.522159 5.440967 24 C 2.544133 6.105011 6.669424 4.951027 5.917197 25 C 3.990941 7.101255 7.712381 6.406901 7.375324 26 C 4.709809 8.061273 9.057235 7.373155 8.331950 27 C 6.084836 9.116634 10.094328 8.707115 9.671473 28 C 6.770321 9.324748 9.968911 9.178869 10.147723 29 C 6.299632 8.518255 8.769771 8.430426 9.386596 30 C 4.982606 7.379555 7.560408 7.045543 8.000742 31 C 8.201849 10.572784 11.223042 10.607317 11.575897 32 H 7.356405 6.867371 5.441576 4.588753 3.643485 33 H 7.422333 7.291107 2.741842 4.934843 4.592066 34 H 3.027503 2.593440 4.473204 2.436166 2.791703 35 H 6.177092 2.685075 4.493459 6.018629 6.373155 36 H 3.736255 5.599155 3.081582 3.328980 4.061161 37 H 2.447566 6.565732 8.114247 5.294483 6.158444 38 H 4.437496 8.159148 9.405722 7.228046 8.158501 39 H 6.783936 9.927571 11.114545 9.500308 10.454306 40 H 7.123339 8.932453 8.899913 9.047123 9.983323 41 H 4.914788 6.885818 6.623638 6.595588 7.520145 42 H 5.282726 6.498346 2.261613 3.352193 3.519843 43 H 4.706715 6.984698 3.837680 2.603981 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626931 6.153011 0.000000 10 N 15.695694 14.242928 13.680449 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426471 12 C 1.320973 2.200158 1.341864 7.203075 14.611033 13 C 3.610250 2.432011 1.452469 4.904817 12.355805 14 C 4.483244 2.877786 2.440268 3.780551 11.381952 15 C 4.944240 3.761571 3.296687 3.595027 10.954713 16 C 5.571989 4.258208 4.221732 4.006225 11.083946 17 C 6.199377 5.243060 5.179148 4.761570 11.246950 18 C 6.495406 5.925314 5.559353 4.991135 11.046867 19 C 5.731918 5.409001 4.778853 4.963919 11.294041 20 C 4.797386 4.301405 3.553930 4.493533 11.409618 21 C 5.792054 4.344410 3.768661 2.407138 9.950657 22 C 7.092975 5.399507 5.050171 1.301007 8.877004 23 C 9.195569 7.254746 7.183069 2.305865 7.771760 24 C 9.309509 7.570091 7.258344 1.376535 6.867228 25 C 10.638434 8.983629 8.586473 2.458066 5.391642 26 C 11.814014 10.040130 9.743604 3.736209 4.832338 27 C 13.049082 11.342756 10.980056 4.875277 3.509521 28 C 13.227798 11.695886 11.193096 5.073892 2.595351 29 C 12.196360 10.810366 10.208180 4.226506 3.511739 30 C 10.869150 9.437168 8.868937 2.842952 4.834747 31 C 14.587526 13.102577 12.563676 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577828 16.182872 33 H 2.148062 3.228302 2.130206 7.348933 14.530963 34 H 5.852315 4.215807 4.461136 4.132521 11.218801 35 H 7.544688 7.008488 6.639007 5.379348 10.710138 36 H 6.048345 4.892944 4.047940 2.562491 9.713030 37 H 10.054410 8.032046 8.076293 3.348298 7.734668 38 H 11.853190 9.949978 9.785366 4.090176 5.634100 39 H 13.958143 12.179163 11.879111 5.838687 3.489160 40 H 12.516023 11.288040 10.588502 4.859938 3.492936 41 H 10.093401 8.813120 8.148612 2.473003 5.652677 42 H 3.932063 3.306639 2.066921 4.959694 12.149501 43 H 4.155089 2.788914 2.084426 5.109009 12.443527 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615562 1.517726 0.000000 15 C 4.686844 4.132750 2.686098 1.563381 0.000000 16 C 5.084474 5.053715 3.897171 2.591248 1.483585 17 C 5.847890 5.775389 4.999213 3.828872 2.455606 18 C 6.439366 5.931834 5.313708 4.368638 2.813880 19 C 5.895246 5.007901 4.508552 3.878459 2.422867 20 C 4.925099 3.926902 3.180542 2.682216 1.473387 21 C 5.491762 4.803321 2.599232 1.472408 1.580950 22 C 6.619234 6.183608 3.883943 2.623135 2.681556 23 C 8.507469 8.410337 6.087211 4.796355 4.887140 24 C 8.804581 8.387379 6.040894 4.837710 4.725724 25 C 10.205468 9.659036 7.320156 6.190958 5.956589 26 C 11.289884 10.874748 8.486776 7.335912 7.195360 27 C 12.582511 12.067849 9.693366 8.585898 8.363920 28 C 12.895331 12.180143 9.884492 8.852862 8.488334 29 C 11.965409 11.114255 8.908444 7.936705 7.474135 30 C 10.600764 9.810970 7.582517 6.567891 6.143264 31 C 14.292705 13.517297 11.244695 10.247858 9.844494 32 H 1.080122 3.133693 4.462259 4.879609 5.460919 33 H 3.147863 1.079564 2.879458 4.061533 4.428819 34 H 5.126840 5.450693 4.160450 2.760789 2.222188 35 H 7.508972 6.985547 6.339664 5.355440 3.795520 36 H 5.968711 4.908460 2.759576 2.182834 2.211310 37 H 9.279251 9.333674 7.032227 5.738467 5.863270 38 H 11.217919 10.984770 8.575615 7.390827 7.389221 39 H 13.433978 13.003522 10.601053 9.479393 9.313294 40 H 12.393769 11.396979 9.300607 8.416588 7.856915 41 H 9.925063 9.005151 6.882758 5.942488 5.413603 42 H 4.143624 2.666275 1.086811 2.174709 2.892606 43 H 3.900790 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723982 4.034376 3.615485 2.644891 22 C 3.105660 4.125765 4.617396 4.556169 3.865313 23 C 4.750414 5.575496 6.279831 6.589989 6.129373 24 C 4.831549 5.532047 5.924142 6.115335 5.739773 25 C 6.072910 6.588066 6.783635 7.001589 6.786417 26 C 7.186122 7.701058 8.006893 8.321092 8.112613 27 C 8.377359 8.780992 8.950162 9.268025 9.160115 28 C 8.614277 8.901230 8.841545 9.081846 9.078196 29 C 7.718762 7.966598 7.758174 7.896284 7.921136 30 C 6.409059 6.761152 6.653626 6.767119 6.688996 31 C 9.972590 10.183867 10.038381 10.283374 10.352317 32 H 5.621803 6.317612 7.038467 6.644140 5.774739 33 H 5.519306 6.145093 6.051975 4.955764 3.927659 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480369 4.375908 4.345905 3.672898 2.713335 37 H 5.576510 6.345850 7.138290 7.554678 7.138183 38 H 7.280673 7.885935 8.374876 8.740785 8.453088 39 H 9.261341 9.674500 9.915130 10.283291 10.167955 40 H 8.182023 8.328591 7.933705 7.997186 8.113854 41 H 5.817737 6.132840 5.871352 5.859773 5.798996 42 H 4.297555 5.239021 5.254834 4.244340 2.943749 43 H 4.685358 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032782 2.509037 1.399992 27 C 7.276742 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484774 5.518027 4.950554 3.764155 2.421228 30 C 5.125494 4.133103 3.767882 2.484989 1.399533 31 C 8.825627 7.727407 6.625283 5.707724 4.232133 32 H 6.319297 7.334488 9.050979 9.470185 10.900878 33 H 5.016722 6.466795 8.799947 8.614410 9.790485 34 H 2.972919 3.099931 4.335900 4.720454 6.054365 35 H 4.843409 5.226930 6.636050 6.188675 6.854064 36 H 1.085254 2.125796 4.475724 3.903578 4.937001 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945133 6.153845 5.890044 4.632145 3.404443 41 H 4.471621 3.735336 4.030223 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216420 7.363220 43 H 3.069492 4.100688 6.082482 6.126105 7.404700 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246251 13.629267 12.750261 11.375223 33 H 11.061276 12.185220 12.180848 11.044588 9.796906 34 H 7.023959 8.288278 8.698325 7.945551 6.616997 35 H 8.030798 8.851985 8.650746 7.577607 6.605691 36 H 6.242936 7.309325 7.307135 6.232015 4.945367 37 H 2.926788 4.257243 5.286563 5.303298 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608560 9.725877 9.766388 8.692755 7.427750 43 H 8.476826 9.696895 9.971572 9.082859 7.770757 31 32 33 34 35 31 C 0.000000 32 H 15.040167 0.000000 33 H 13.469718 4.162744 0.000000 34 H 10.087989 5.528103 6.065101 0.000000 35 H 9.758310 8.079744 7.050452 4.189702 0.000000 36 H 8.624446 6.893187 4.890315 3.982095 5.083996 37 H 6.627245 9.743399 9.777979 5.035204 7.434773 38 H 4.584661 11.783579 11.266713 6.958229 8.471113 39 H 2.673483 14.059859 13.158236 9.092040 9.804575 40 H 2.675253 13.221498 11.231837 8.530794 7.677417 41 H 4.599849 10.745029 8.923167 6.177802 5.855911 42 H 11.072876 5.192954 2.573867 4.775424 6.225500 43 H 11.332248 4.806734 3.537302 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584395 2.284656 0.000000 39 H 8.301340 4.713441 2.456809 0.000000 40 H 6.560950 6.321016 4.954261 4.298536 0.000000 41 H 4.160471 4.771171 4.292826 4.954337 2.479759 42 H 2.499286 7.500279 8.826209 10.684096 8.967535 43 H 3.207753 6.965525 8.488079 10.552112 9.535292 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165619 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237906 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9899150964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9558315678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1274 227. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001204 -0.000000251 0.000000167 2 9 -0.000000360 -0.000001904 0.000000032 3 9 -0.000001118 0.000000699 -0.000000200 4 8 0.000000942 0.000000353 0.000000099 5 1 0.000001071 0.000000387 0.000000101 6 7 0.000000002 0.000001187 -0.000000003 7 7 0.000000696 0.000000814 0.000000047 8 7 0.000000264 0.000001225 -0.000000013 9 7 0.000000013 0.000000047 0.000000094 10 7 -0.000000815 -0.000000782 -0.000000061 11 6 0.000000529 0.000000955 0.000000036 12 6 -0.000000237 0.000001443 -0.000000117 13 6 0.000000131 0.000001248 0.000000013 14 6 0.000000327 0.000000788 -0.000000011 15 6 -0.000000400 -0.000000164 -0.000000104 16 6 -0.000000018 -0.000000656 -0.000000013 17 6 -0.000000306 -0.000001262 0.000000009 18 6 -0.000001292 -0.000001139 -0.000000094 19 6 -0.000001463 -0.000000299 -0.000000177 20 6 -0.000000897 -0.000000016 -0.000000077 21 6 0.000000007 0.000000439 0.000000001 22 6 0.000000410 0.000000052 0.000000006 23 6 0.000001134 -0.000000426 0.000000187 24 6 0.000000471 -0.000000258 0.000000095 25 6 0.000000237 -0.000000388 0.000000020 26 6 0.000000666 -0.000000588 0.000000038 27 6 0.000000372 -0.000000749 0.000000064 28 6 -0.000000307 -0.000000582 -0.000000012 29 6 -0.000000709 -0.000000376 -0.000000113 30 6 -0.000000459 -0.000000347 -0.000000050 31 6 -0.000000548 -0.000000739 -0.000000036 32 1 0.000000922 0.000000678 0.000000112 33 1 -0.000000712 0.000001661 -0.000000145 34 1 0.000000523 -0.000000784 0.000000093 35 1 -0.000001510 -0.000001496 -0.000000127 36 1 -0.000000384 0.000000794 -0.000000064 37 1 0.000001537 -0.000000720 0.000000213 38 1 0.000001193 -0.000000667 0.000000175 39 1 0.000000715 -0.000000876 0.000000126 40 1 -0.000001271 -0.000000309 -0.000000141 41 1 -0.000000798 -0.000000121 -0.000000077 42 1 -0.000000340 0.000001489 -0.000000101 43 1 0.000000577 0.000001645 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 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= -8.14D-11 DEPred=-3.31D-12 R= 2.46D+01 Trust test= 2.46D+01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.52192586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00440 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 0.00000 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D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 0.00000 0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 0.00000 0.00000 -0.05911 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 0.00000 0.00000 -0.00000 -0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 -0.00000 -0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 -0.00000 -0.00000 -2.82559 D68 0.51322 -0.00000 0.00000 0.00000 0.00000 0.51322 D69 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 -0.00000 0.00000 0.00000 0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 0.00000 0.00000 -0.00000 -0.00000 2.74619 D74 -0.25978 0.00000 0.00000 -0.00000 -0.00000 -0.25978 D75 -0.08777 0.00000 0.00000 0.00002 0.00002 -0.08775 D76 3.03934 0.00000 0.00000 0.00002 0.00002 3.03937 D77 1.24047 -0.00000 0.00000 0.00002 0.00002 1.24050 D78 -1.91560 0.00000 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0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.378320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669636 5.269896 7.278516 2 9 0 -1.115091 8.032199 3.890060 3 9 0 3.891413 9.710668 3.949315 4 8 0 3.114502 5.648240 4.846606 5 1 0 3.310381 5.419890 3.916261 6 7 0 5.280736 7.424262 0.936289 7 7 0 4.419003 6.009526 2.463404 8 7 0 4.982835 7.078442 3.075623 9 7 0 2.048269 7.513482 8.466230 10 7 0 -0.476465 9.384255 15.405836 11 6 0 4.621206 6.267899 1.183393 12 6 0 5.485249 7.908090 2.148334 13 6 0 4.947667 7.189117 4.523443 14 6 0 3.542174 6.942815 5.040568 15 6 0 2.431938 8.037990 4.930439 16 6 0 1.069226 7.566255 4.581861 17 6 0 0.118717 8.445172 4.214051 18 6 0 0.358918 9.865672 4.401204 19 6 0 1.646237 10.254500 4.347311 20 6 0 2.669023 9.406412 4.438422 21 6 0 3.080924 7.565683 6.292475 22 6 0 2.302116 6.892490 7.351533 23 6 0 1.021440 5.485209 8.851905 24 6 0 1.322251 6.728935 9.333544 25 6 0 0.937323 7.281647 10.646629 26 6 0 0.398970 6.469729 11.652086 27 6 0 0.031665 7.005765 12.875752 28 6 0 0.204880 8.373591 13.114510 29 6 0 0.748785 9.193469 12.120311 30 6 0 1.110800 8.647277 10.898927 31 6 0 -0.171986 8.933144 14.381993 32 1 0 4.280280 5.596863 0.408703 33 1 0 5.976183 8.836680 2.397658 34 1 0 0.844822 6.509512 4.642453 35 1 0 -0.460520 10.489145 4.752952 36 1 0 3.714657 8.343846 6.705538 37 1 0 0.453385 4.697100 9.323805 38 1 0 0.273863 5.404870 11.488620 39 1 0 -0.383158 6.370492 13.650055 40 1 0 0.883674 10.252695 12.308024 41 1 0 1.533081 9.275181 10.123547 42 1 0 5.318231 8.173754 4.796078 43 1 0 5.597759 6.424136 4.956737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183305 0.000000 3 F 5.978321 5.280706 0.000000 4 O 2.853938 4.948505 4.232262 0.000000 5 H 3.744235 5.139032 4.330065 0.977780 0.000000 6 N 7.609545 7.071136 4.029416 4.810136 4.096345 7 N 5.593869 6.062405 4.023026 2.740785 1.920288 8 N 5.649109 6.225566 2.980461 2.944916 2.500914 9 N 2.566653 5.587239 5.350451 4.209235 5.165101 10 N 9.358794 11.612449 12.265267 11.762235 12.730543 11 C 6.845312 6.583609 4.476112 4.009148 3.147372 12 C 6.916482 6.827409 3.005517 4.243588 3.747900 13 C 4.692474 6.153779 2.793477 2.416450 2.485867 14 C 3.363549 4.919405 2.995632 1.377116 1.907117 15 C 3.709031 3.696463 2.427039 2.486730 2.941881 16 C 3.592450 2.338148 3.600467 2.816385 3.173749 17 C 4.677464 1.340821 3.988081 4.147009 4.407690 18 C 5.578357 2.407404 3.564652 5.057505 5.358291 19 C 5.782628 3.573883 2.344135 4.860322 5.131144 20 C 5.116216 4.063088 1.351309 3.806432 4.071407 21 C 2.869608 4.857549 3.278452 2.401718 3.209901 22 C 1.743036 4.995802 4.695005 2.912523 3.871207 23 C 1.715247 5.972590 7.080017 4.522157 5.440965 24 C 2.544133 6.104969 6.669426 4.951028 5.917196 25 C 3.990942 7.101194 7.712380 6.406902 7.375324 26 C 4.709810 8.061187 9.057236 7.373161 8.331954 27 C 6.084837 9.116538 10.094326 8.707120 9.671476 28 C 6.770323 9.324663 9.968907 9.178871 10.147723 29 C 6.299633 8.518193 8.769765 8.430424 9.386592 30 C 4.982607 7.379507 7.560405 7.045540 8.000738 31 C 8.201850 10.572692 11.223036 10.607318 11.575896 32 H 7.356405 6.867368 5.441556 4.588754 3.643486 33 H 7.422336 7.291134 2.741854 4.934848 4.592070 34 H 3.027506 2.593440 4.473203 2.436168 2.791704 35 H 6.177102 2.685075 4.493459 6.018630 6.373154 36 H 3.736252 5.599153 3.081592 3.328980 4.061161 37 H 2.447565 6.565713 8.114250 5.294481 6.158440 38 H 4.437497 8.159054 9.405726 7.228057 8.158510 39 H 6.783936 9.927462 11.114544 9.500315 10.454311 40 H 7.123340 8.932400 8.899905 9.047118 9.983316 41 H 4.914789 6.885795 6.623633 6.595581 7.520137 42 H 5.282720 6.498349 2.261619 3.352193 3.519844 43 H 4.706705 6.984699 3.837682 2.603980 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626929 6.153014 0.000000 10 N 15.695692 14.242926 13.680456 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426465 12 C 1.320972 2.200158 1.341864 7.203080 14.611039 13 C 3.610250 2.432011 1.452469 4.904824 12.355821 14 C 4.483246 2.877782 2.440268 3.780552 11.381954 15 C 4.944244 3.761563 3.296687 3.595015 10.954688 16 C 5.572000 4.258201 4.221736 4.006199 11.083894 17 C 6.199389 5.243052 5.179151 4.761538 11.246874 18 C 6.495414 5.925304 5.559354 4.991107 11.046790 19 C 5.731920 5.408988 4.778852 4.963900 11.293988 20 C 4.797385 4.301391 3.553927 4.493524 11.409590 21 C 5.792055 4.344406 3.768660 2.407139 9.950657 22 C 7.092977 5.399504 5.050172 1.301007 8.877004 23 C 9.195570 7.254742 7.183069 2.305865 7.771762 24 C 9.309510 7.570089 7.258347 1.376535 6.867229 25 C 10.638435 8.983628 8.586477 2.458066 5.391642 26 C 11.814021 10.040136 9.743616 3.736212 4.832338 27 C 13.049087 11.342760 10.980068 4.875279 3.509521 28 C 13.227797 11.695884 11.193101 5.073892 2.595351 29 C 12.196353 10.810359 10.208178 4.226502 3.511739 30 C 10.869144 9.437160 8.868934 2.842948 4.834746 31 C 14.587525 13.102576 12.563682 6.476204 1.159510 32 H 2.149103 2.100317 3.130674 8.577823 16.182860 33 H 2.148062 3.228302 2.130206 7.348941 14.530974 34 H 5.852329 4.215805 4.461142 4.132494 11.218750 35 H 7.544696 7.008478 6.639009 5.379315 10.710041 36 H 6.048345 4.892940 4.047939 2.562497 9.713039 37 H 10.054411 8.032042 8.076292 3.348298 7.734671 38 H 11.853203 9.949991 9.785386 4.090184 5.634099 39 H 13.958151 12.179171 11.879128 5.838690 3.489160 40 H 12.516012 11.288028 10.588495 4.859933 3.492937 41 H 10.093390 8.813106 8.148600 2.472994 5.652676 42 H 3.932063 3.306639 2.066921 4.959700 12.149518 43 H 4.155088 2.788920 2.084427 5.109022 12.443560 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061726 3.615566 1.517726 0.000000 15 C 4.686840 4.132758 2.686098 1.563381 0.000000 16 C 5.084474 5.053728 3.897172 2.591247 1.483585 17 C 5.847889 5.775405 4.999215 3.828873 2.455606 18 C 6.439361 5.931848 5.313709 4.368638 2.813881 19 C 5.895236 5.007910 4.508552 3.878459 2.422867 20 C 4.925089 3.926908 3.180542 2.682217 1.473387 21 C 5.491760 4.803324 2.599231 1.472408 1.580949 22 C 6.619233 6.183612 3.883944 2.623135 2.681552 23 C 8.507467 8.410339 6.087211 4.796353 4.887136 24 C 8.804579 8.387384 6.040900 4.837711 4.725714 25 C 10.205465 9.659042 7.320166 6.190959 5.956573 26 C 11.289887 10.874760 8.486796 7.335919 7.195342 27 C 12.582511 12.067861 9.693387 8.585904 8.363899 28 C 12.895326 12.180148 9.884505 8.852864 8.488312 29 C 11.965400 11.114253 8.908448 7.936702 7.474116 30 C 10.600754 9.810968 7.582518 6.567887 6.143248 31 C 14.292700 13.517302 11.244709 10.247859 9.844471 32 H 1.080121 3.133693 4.462259 4.879606 5.460912 33 H 3.147863 1.079564 2.879457 4.061539 4.428832 34 H 5.126846 5.450707 4.160452 2.760789 2.222188 35 H 7.508968 6.985560 6.339664 5.355440 3.795520 36 H 5.968708 4.908461 2.759575 2.182834 2.211310 37 H 9.279249 9.333676 7.032226 5.738465 5.863267 38 H 11.217928 10.984790 8.575644 7.390839 7.389205 39 H 13.433981 13.003538 10.601080 9.479402 9.313272 40 H 12.393755 11.396972 9.300605 8.416581 7.856895 41 H 9.925050 9.005142 6.882748 5.942479 5.413590 42 H 4.143624 2.666275 1.086811 2.174710 2.892606 43 H 3.900793 3.178349 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640668 3.723979 4.034374 3.615485 2.644893 22 C 3.105650 4.125754 4.617388 4.556165 3.865312 23 C 4.750401 5.575480 6.279820 6.589983 6.129371 24 C 4.831523 5.532014 5.924113 6.115317 5.739764 25 C 6.072875 6.588017 6.783589 7.001559 6.786402 26 C 7.186076 7.700992 8.006830 8.321052 8.112595 27 C 8.377309 8.780919 8.950091 9.267978 9.160092 28 C 8.614232 8.901164 8.841479 9.081801 9.078173 29 C 7.718726 7.966548 7.758123 7.896248 7.921116 30 C 6.409029 6.761113 6.653587 6.767092 6.688981 31 C 9.972541 10.183795 10.038308 10.283324 10.352290 32 H 5.621799 6.317606 7.038456 6.644125 5.774725 33 H 5.519326 6.145117 6.051998 4.955784 3.927674 34 H 1.082004 2.111288 3.399722 3.841134 3.429485 35 H 3.303434 2.191747 1.088082 2.158246 3.326451 36 H 3.480368 4.375906 4.345905 3.672900 2.713340 37 H 5.576499 6.345837 7.138282 7.554674 7.138182 38 H 7.280625 7.885865 8.374811 8.740745 8.453072 39 H 9.261285 9.674417 9.915050 10.283239 10.167930 40 H 8.181991 8.328547 7.933660 7.997153 8.113834 41 H 5.817720 6.132820 5.871333 5.859758 5.798985 42 H 4.297556 5.239023 5.254835 4.244341 2.943751 43 H 4.685358 5.886940 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611258 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540728 1.475755 0.000000 26 C 6.092571 4.721805 3.032781 2.509038 1.399992 27 C 7.276746 5.973673 4.413965 3.780143 2.421841 28 C 7.447450 6.309038 5.213379 4.271899 2.796292 29 C 6.484770 5.518024 4.950557 3.764155 2.421229 30 C 5.125489 4.133100 3.767885 2.484989 1.399533 31 C 8.825627 7.727407 6.625285 5.707725 4.232133 32 H 6.319294 7.334485 9.050976 9.470180 10.900871 33 H 5.016727 6.466801 8.799952 8.614418 9.790494 34 H 2.972914 3.099918 4.335882 4.720426 6.054327 35 H 4.843407 5.226921 6.636038 6.188641 6.854009 36 H 1.085254 2.125797 4.475725 3.903583 4.937008 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288771 4.841727 2.741823 2.737995 2.161347 39 H 8.219631 6.866918 5.077289 4.655016 3.405061 40 H 6.945126 6.153841 5.890047 4.632145 3.404443 41 H 4.471612 3.735330 4.030228 2.674308 2.145395 42 H 2.759437 4.155590 6.491565 6.216426 7.363230 43 H 3.069492 4.100691 6.082484 6.126117 7.404719 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926446 13.246246 13.629257 12.750247 11.375211 33 H 11.061293 12.185237 12.180859 11.044591 9.796908 34 H 7.023910 8.288226 8.698280 7.945515 6.616967 35 H 8.030721 8.851896 8.650664 7.577545 6.605644 36 H 6.242950 7.309338 7.307143 6.232016 4.945367 37 H 2.926784 4.257241 5.286567 5.303305 4.303150 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870288 3.394531 2.146827 1.083420 42 H 8.608581 9.725899 9.766402 8.692758 7.427750 43 H 8.476862 9.696932 9.971599 9.082872 7.770765 31 32 33 34 35 31 C 0.000000 32 H 15.040156 0.000000 33 H 13.469728 4.162744 0.000000 34 H 10.087940 5.528105 6.065120 0.000000 35 H 9.758219 8.079734 7.050475 4.189702 0.000000 36 H 8.624455 6.893183 4.890319 3.982091 5.083994 37 H 6.627249 9.743395 9.777983 5.035188 7.434764 38 H 4.584660 11.783582 11.266737 6.958177 8.471033 39 H 2.673483 14.059856 13.158258 9.091983 9.804475 40 H 2.675253 13.221480 11.231834 8.530762 7.677362 41 H 4.599849 10.745013 8.923161 6.177784 5.855890 42 H 11.072891 5.192953 2.573867 4.775425 6.225500 43 H 11.332279 4.806739 3.537295 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584415 2.284642 0.000000 39 H 8.301357 4.713437 2.456808 0.000000 40 H 6.560946 6.321024 4.954261 4.298536 0.000000 41 H 4.160461 4.771180 4.292827 4.954336 2.479759 42 H 2.499284 7.500278 8.826239 10.684124 8.967531 43 H 3.207751 6.965524 8.488125 10.552158 9.535297 41 42 43 41 H 0.000000 42 H 6.627399 0.000000 43 H 7.165612 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237921 0.0641720 0.0618161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9911367388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9570531861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000061 -0.000040 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3107 507. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001099 -0.000000250 0.000000227 2 9 -0.000000247 -0.000001920 0.000000033 3 9 -0.000001184 0.000000586 -0.000000116 4 8 0.000000886 0.000000229 -0.000000158 5 1 0.000000993 0.000000402 0.000000259 6 7 0.000000198 0.000001238 -0.000000196 7 7 0.000000823 0.000000801 0.000000139 8 7 0.000000277 0.000001185 -0.000000148 9 7 0.000000095 0.000000057 -0.000000008 10 7 -0.000000733 -0.000000842 -0.000000109 11 6 0.000000411 0.000000916 0.000000220 12 6 -0.000000440 0.000001459 0.000000051 13 6 0.000000119 0.000001248 -0.000000109 14 6 0.000000481 0.000001030 0.000000123 15 6 -0.000000373 -0.000000251 -0.000000226 16 6 -0.000000032 -0.000000671 -0.000000064 17 6 -0.000000666 -0.000001123 -0.000000095 18 6 -0.000001208 -0.000001290 -0.000000118 19 6 -0.000001278 -0.000000239 -0.000000198 20 6 -0.000000880 0.000000121 -0.000000069 21 6 0.000000042 0.000000340 0.000000410 22 6 0.000000470 0.000000144 -0.000000043 23 6 0.000001049 -0.000000453 0.000000101 24 6 0.000000563 -0.000000284 0.000000021 25 6 0.000000180 -0.000000370 0.000000100 26 6 0.000000677 -0.000000629 0.000000077 27 6 0.000000397 -0.000000596 0.000000169 28 6 -0.000000267 -0.000000745 -0.000000136 29 6 -0.000000775 -0.000000341 -0.000000019 30 6 -0.000000521 -0.000000325 -0.000000116 31 6 -0.000000629 -0.000000657 0.000000099 32 1 0.000000954 0.000000642 0.000000050 33 1 -0.000000731 0.000001705 -0.000000148 34 1 0.000000517 -0.000000911 0.000000059 35 1 -0.000001533 -0.000001460 -0.000000114 36 1 -0.000000405 0.000000824 -0.000000109 37 1 0.000001521 -0.000000746 0.000000251 38 1 0.000001258 -0.000000717 0.000000156 39 1 0.000000783 -0.000000879 0.000000137 40 1 -0.000001289 -0.000000306 -0.000000151 41 1 -0.000000809 -0.000000102 -0.000000139 42 1 -0.000000370 0.000001536 -0.000000097 43 1 0.000000577 0.000001644 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000688 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 0.000000084 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= 9.60D-11 DEPred=-1.38D-11 R=-6.96D+00 Trust test=-6.96D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-9.94266062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31997 0.68003 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 -0.00000 0.00000 -0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 -0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 -0.00000 0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 0.00000 2.04469 R28 2.74534 0.00000 -0.00000 0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 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0.00000 0.00000 0.02304 D91 0.00912 -0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 0.00000 -3.11927 D93 3.13366 0.00000 0.00000 -0.00000 0.00000 3.13366 D94 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 -0.00000 -0.00000 0.00000 -0.00000 3.13502 D97 -0.00476 0.00000 -0.00000 0.00000 -0.00000 -0.00476 D98 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 -0.00000 0.00000 -0.00000 3.12383 D100 -0.01137 -0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 -0.00000 0.00000 -0.00000 3.13364 D104 -0.00432 0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 -0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000021 0.000004 NO Predicted change in Energy=-2.812362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669598 5.269910 7.278503 2 9 0 -1.115090 8.032204 3.890023 3 9 0 3.891415 9.710670 3.949318 4 8 0 3.114494 5.648243 4.846607 5 1 0 3.310383 5.419889 3.916265 6 7 0 5.280752 7.424253 0.936300 7 7 0 4.419021 6.009515 2.463416 8 7 0 4.982841 7.078439 3.075634 9 7 0 2.048258 7.513486 8.466229 10 7 0 -0.476425 9.384238 15.405859 11 6 0 4.621229 6.267885 1.183404 12 6 0 5.485254 7.908087 2.148344 13 6 0 4.947663 7.189118 4.523453 14 6 0 3.542167 6.942818 5.040569 15 6 0 2.431932 8.037993 4.930429 16 6 0 1.069222 7.566258 4.581840 17 6 0 0.118717 8.445177 4.214024 18 6 0 0.358917 9.865676 4.401181 19 6 0 1.646236 10.254504 4.347298 20 6 0 2.669020 9.406415 4.438416 21 6 0 3.080908 7.565688 6.292472 22 6 0 2.302096 6.892497 7.351528 23 6 0 1.021408 5.485221 8.851896 24 6 0 1.322236 6.728941 9.333541 25 6 0 0.937319 7.281649 10.646631 26 6 0 0.398991 6.469724 11.652095 27 6 0 0.031696 7.005755 12.875767 28 6 0 0.204898 8.373584 13.114523 29 6 0 0.748778 9.193468 12.120316 30 6 0 1.110783 8.647281 10.898927 31 6 0 -0.171956 8.933131 14.382012 32 1 0 4.280315 5.596844 0.408715 33 1 0 5.976179 8.836682 2.397668 34 1 0 0.844818 6.509516 4.642428 35 1 0 -0.460523 10.489149 4.752924 36 1 0 3.714637 8.343853 6.705537 37 1 0 0.453345 4.697116 9.323793 38 1 0 0.273896 5.404863 11.488631 39 1 0 -0.383107 6.370477 13.650076 40 1 0 0.883658 10.252696 12.308027 41 1 0 1.533046 9.275189 10.123541 42 1 0 5.318224 8.173757 4.796087 43 1 0 5.597752 6.424139 4.956753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183295 0.000000 3 F 5.978318 5.280705 0.000000 4 O 2.853941 4.948505 4.232262 0.000000 5 H 3.744238 5.139035 4.330068 0.977780 0.000000 6 N 7.609545 7.071130 4.029422 4.810134 4.096342 7 N 5.593873 6.062414 4.023036 2.740786 1.920289 8 N 5.649112 6.225565 2.980466 2.944915 2.500912 9 N 2.566653 5.587262 5.350451 4.209235 5.165102 10 N 9.358794 11.612509 12.265272 11.762235 12.730544 11 C 6.845313 6.583613 4.476123 4.009147 3.147371 12 C 6.916483 6.827399 3.005518 4.243585 3.747897 13 C 4.692480 6.153779 2.793477 2.416450 2.485867 14 C 3.363552 4.919406 2.995631 1.377117 1.907117 15 C 3.709027 3.696463 2.427039 2.486729 2.941882 16 C 3.592444 2.338148 3.600466 2.816385 3.173750 17 C 4.677455 1.340821 3.988081 4.147009 4.407693 18 C 5.578345 2.407405 3.564652 5.057504 5.358294 19 C 5.782619 3.573883 2.344135 4.860322 5.131147 20 C 5.116211 4.063087 1.351309 3.806432 4.071409 21 C 2.869608 4.857550 3.278450 2.401718 3.209902 22 C 1.743036 4.995809 4.695004 2.912523 3.871207 23 C 1.715247 5.972598 7.080015 4.522159 5.440967 24 C 2.544133 6.104993 6.669426 4.951028 5.917197 25 C 3.990941 7.101230 7.712381 6.406902 7.375325 26 C 4.709809 8.061238 9.057236 7.373158 8.331952 27 C 6.084837 9.116595 10.094329 8.707117 9.671475 28 C 6.770322 9.324714 9.968910 9.178871 10.147723 29 C 6.299632 8.518231 8.769770 8.430426 9.386595 30 C 4.982607 7.379536 7.560408 7.045542 8.000741 31 C 8.201850 10.572748 11.223040 10.607318 11.575897 32 H 7.356406 6.867378 5.441570 4.588754 3.643485 33 H 7.422335 7.291118 2.741846 4.934844 4.592067 34 H 3.027503 2.593440 4.473203 2.436167 2.791703 35 H 6.177088 2.685076 4.493459 6.018629 6.373156 36 H 3.736255 5.599153 3.081588 3.328980 4.061161 37 H 2.447565 6.565719 8.114248 5.294484 6.158444 38 H 4.437496 8.159109 9.405725 7.228051 8.158505 39 H 6.783936 9.927526 11.114546 9.500311 10.454309 40 H 7.123339 8.932433 8.899910 9.047122 9.983320 41 H 4.914788 6.885810 6.623637 6.595586 7.520142 42 H 5.282725 6.498347 2.261615 3.352193 3.519843 43 H 4.706715 6.984700 3.837681 2.603981 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626931 6.153012 0.000000 10 N 15.695693 14.242928 13.680451 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426469 12 C 1.320973 2.200158 1.341864 7.203077 14.611035 13 C 3.610250 2.432011 1.452469 4.904819 12.355810 14 C 4.483245 2.877785 2.440268 3.780552 11.381952 15 C 4.944242 3.761569 3.296687 3.595024 10.954704 16 C 5.571994 4.258207 4.221734 4.006217 11.083928 17 C 6.199385 5.243062 5.179151 4.761557 11.246919 18 C 6.495415 5.925315 5.559356 4.991121 11.046833 19 C 5.731923 5.409000 4.778855 4.963909 11.294017 20 C 4.797388 4.301402 3.553929 4.493530 11.409607 21 C 5.792055 4.344409 3.768661 2.407138 9.950657 22 C 7.092976 5.399506 5.050172 1.301007 8.877004 23 C 9.195570 7.254746 7.183070 2.305865 7.771761 24 C 9.309510 7.570091 7.258346 1.376535 6.867229 25 C 10.638435 8.983629 8.586475 2.458066 5.391642 26 C 11.814017 10.040133 9.743609 3.736210 4.832338 27 C 13.049084 11.342758 10.980060 4.875278 3.509521 28 C 13.227798 11.695885 11.193097 5.073892 2.595351 29 C 12.196357 10.810364 10.208179 4.226504 3.511739 30 C 10.869148 9.437166 8.868935 2.842951 4.834746 31 C 14.587526 13.102577 12.563677 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182869 33 H 2.148062 3.228302 2.130206 7.348935 14.530965 34 H 5.852320 4.215807 4.461138 4.132515 11.218786 35 H 7.544697 7.008489 6.639010 5.379330 10.710093 36 H 6.048346 4.892943 4.047940 2.562492 9.713032 37 H 10.054411 8.032046 8.076294 3.348298 7.734669 38 H 11.853196 9.949984 9.785374 4.090179 5.634100 39 H 13.958147 12.179167 11.879118 5.838688 3.489160 40 H 12.516018 11.288036 10.588498 4.859936 3.492936 41 H 10.093397 8.813115 8.148606 2.472999 5.652677 42 H 3.932063 3.306639 2.066921 4.959696 12.149506 43 H 4.155089 2.788916 2.084426 5.109012 12.443537 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615563 1.517726 0.000000 15 C 4.686843 4.132753 2.686097 1.563381 0.000000 16 C 5.084476 5.053720 3.897172 2.591248 1.483585 17 C 5.847895 5.775398 4.999215 3.828873 2.455606 18 C 6.439370 5.931843 5.313709 4.368637 2.813880 19 C 5.895247 5.007907 4.508552 3.878459 2.422867 20 C 4.925098 3.926905 3.180542 2.682216 1.473387 21 C 5.491762 4.803322 2.599232 1.472408 1.580950 22 C 6.619234 6.183610 3.883943 2.623135 2.681554 23 C 8.507469 8.410338 6.087212 4.796355 4.887138 24 C 8.804582 8.387381 6.040897 4.837711 4.725721 25 C 10.205468 9.659038 7.320159 6.190959 5.956584 26 C 11.289886 10.874753 8.486783 7.335915 7.195354 27 C 12.582512 12.067853 9.693374 8.585900 8.363913 28 C 12.895330 12.180144 9.884496 8.852863 8.488326 29 C 11.965406 11.114253 8.908444 7.936703 7.474129 30 C 10.600761 9.810968 7.582516 6.567889 6.143259 31 C 14.292704 13.517298 11.244699 10.247858 9.844486 32 H 1.080122 3.133693 4.462259 4.879609 5.460918 33 H 3.147863 1.079564 2.879457 4.061535 4.428823 34 H 5.126842 5.450697 4.160451 2.760790 2.222188 35 H 7.508978 6.985555 6.339663 5.355439 3.795520 36 H 5.968710 4.908460 2.759576 2.182834 2.211310 37 H 9.279251 9.333676 7.032228 5.738467 5.863268 38 H 11.217924 10.984777 8.575627 7.390832 7.389215 39 H 13.433980 13.003528 10.601063 9.479397 9.313286 40 H 12.393764 11.396975 9.300604 8.416585 7.856909 41 H 9.925059 9.005147 6.882752 5.942484 5.413599 42 H 4.143624 2.666274 1.086811 2.174709 2.892605 43 H 3.900791 3.178351 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371654 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640671 3.723980 4.034373 3.615483 2.644891 22 C 3.105656 4.125759 4.617389 4.556165 3.865312 23 C 4.750408 5.575486 6.279820 6.589982 6.129371 24 C 4.831540 5.532032 5.924126 6.115324 5.739769 25 C 6.072898 6.588045 6.783612 7.001574 6.786410 26 C 7.186105 7.701031 8.006863 8.321072 8.112605 27 C 8.377341 8.780962 8.950130 9.268003 9.160106 28 C 8.614261 8.901204 8.841515 9.081825 9.078187 29 C 7.718751 7.966578 7.758151 7.896267 7.921128 30 C 6.409049 6.761136 6.653607 6.767105 6.688990 31 C 9.972573 10.183838 10.038349 10.283352 10.352306 32 H 5.621804 6.317616 7.038471 6.644141 5.774737 33 H 5.519313 6.145103 6.051985 4.955773 3.927664 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480369 4.375906 4.345902 3.672896 2.713336 37 H 5.576504 6.345839 7.138280 7.554671 7.138181 38 H 7.280655 7.885905 8.374846 8.740765 8.453081 39 H 9.261320 9.674466 9.915094 10.283267 10.167944 40 H 8.182013 8.328574 7.933685 7.997170 8.113846 41 H 5.817733 6.132833 5.871342 5.859765 5.798991 42 H 4.297555 5.239021 5.254833 4.244339 2.943749 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518025 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707724 4.232133 32 H 6.319297 7.334488 9.050979 9.470184 10.900877 33 H 5.016724 6.466797 8.799949 8.614412 9.790487 34 H 2.972919 3.099928 4.335894 4.720447 6.054354 35 H 4.843404 5.226921 6.636036 6.188654 6.854036 36 H 1.085254 2.125796 4.475725 3.903579 4.937003 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841723 2.741825 2.737994 2.161347 39 H 8.219628 6.866916 5.077290 4.655015 3.405061 40 H 6.945130 6.153843 5.890045 4.632145 3.404443 41 H 4.471617 3.735333 4.030225 2.674308 2.145395 42 H 2.759438 4.155590 6.491566 6.216422 7.363223 43 H 3.069492 4.100689 6.082485 6.126109 7.404706 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246251 13.629264 12.750257 11.375220 33 H 11.061282 12.185226 12.180851 11.044587 9.796905 34 H 7.023943 8.288262 8.698312 7.945542 6.616990 35 H 8.030760 8.851942 8.650707 7.577576 6.605666 36 H 6.242941 7.309329 7.307137 6.232014 4.945366 37 H 2.926787 4.257242 5.286565 5.303301 4.303146 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608568 9.725885 9.766392 8.692754 7.427748 43 H 8.476839 9.696908 9.971580 9.082861 7.770758 31 32 33 34 35 31 C 0.000000 32 H 15.040164 0.000000 33 H 13.469720 4.162744 0.000000 34 H 10.087974 5.528104 6.065107 0.000000 35 H 9.758268 8.079749 7.050462 4.189702 0.000000 36 H 8.624448 6.893187 4.890316 3.982095 5.083990 37 H 6.627247 9.743399 9.777981 5.035199 7.434759 38 H 4.584660 11.783581 11.266722 6.958212 8.471074 39 H 2.673483 14.059860 13.158244 9.092022 9.804528 40 H 2.675253 13.221492 11.231834 8.530786 7.677390 41 H 4.599849 10.745024 8.923163 6.177799 5.855898 42 H 11.072880 5.192953 2.573867 4.775424 6.225498 43 H 11.332258 4.806736 3.537300 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584402 2.284651 0.000000 39 H 8.301346 4.713440 2.456809 0.000000 40 H 6.560946 6.321019 4.954261 4.298536 0.000000 41 H 4.160465 4.771174 4.292827 4.954337 2.479759 42 H 2.499285 7.500280 8.826220 10.684106 8.967531 43 H 3.207751 6.965527 8.488097 10.552129 9.535290 41 42 43 41 H 0.000000 42 H 6.627404 0.000000 43 H 7.165613 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237911 0.0641719 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9903828247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9562992860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000040 0.000025 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1802 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001189 -0.000000286 0.000000210 2 9 -0.000000167 -0.000001879 0.000000056 3 9 -0.000001081 0.000000659 -0.000000182 4 8 0.000000905 0.000000304 0.000000019 5 1 0.000001054 0.000000407 0.000000183 6 7 0.000000054 0.000001241 -0.000000107 7 7 0.000000761 0.000000898 0.000000122 8 7 0.000000251 0.000001159 -0.000000063 9 7 0.000000008 0.000000089 -0.000000031 10 7 -0.000000765 -0.000000845 -0.000000172 11 6 0.000000524 0.000000913 0.000000098 12 6 -0.000000313 0.000001402 -0.000000036 13 6 0.000000174 0.000001262 -0.000000086 14 6 0.000000381 0.000000650 0.000000119 15 6 -0.000000177 -0.000000011 -0.000000079 16 6 -0.000000072 -0.000000739 -0.000000036 17 6 -0.000000743 -0.000001092 -0.000000079 18 6 -0.000001051 -0.000001130 -0.000000112 19 6 -0.000001429 -0.000000509 -0.000000160 20 6 -0.000001144 0.000000259 -0.000000119 21 6 0.000000051 0.000000408 0.000000116 22 6 0.000000421 0.000000133 0.000000048 23 6 0.000001117 -0.000000499 0.000000163 24 6 0.000000514 -0.000000277 0.000000007 25 6 0.000000204 -0.000000396 0.000000068 26 6 0.000000664 -0.000000624 0.000000066 27 6 0.000000347 -0.000000858 0.000000039 28 6 -0.000000280 -0.000000699 -0.000000135 29 6 -0.000000661 -0.000000278 -0.000000174 30 6 -0.000000454 -0.000000323 -0.000000123 31 6 -0.000000665 -0.000000558 0.000000343 32 1 0.000000897 0.000000663 0.000000066 33 1 -0.000000698 0.000001681 -0.000000149 34 1 0.000000506 -0.000000935 0.000000095 35 1 -0.000001533 -0.000001501 -0.000000141 36 1 -0.000000417 0.000000783 -0.000000095 37 1 0.000001553 -0.000000712 0.000000222 38 1 0.000001196 -0.000000664 0.000000163 39 1 0.000000701 -0.000000867 0.000000145 40 1 -0.000001259 -0.000000275 -0.000000111 41 1 -0.000000774 -0.000000122 -0.000000081 42 1 -0.000000336 0.000001511 -0.000000088 43 1 0.000000545 0.000001659 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000047 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= -1.32D-11 DEPred=-2.81D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.89220793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67128 0.32872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 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-0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.295641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669605 5.269909 7.278505 2 9 0 -1.115092 8.032200 3.890028 3 9 0 3.891410 9.710671 3.949314 4 8 0 3.114497 5.648243 4.846608 5 1 0 3.310386 5.419889 3.916266 6 7 0 5.280751 7.424253 0.936298 7 7 0 4.419023 6.009515 2.463416 8 7 0 4.982841 7.078440 3.075633 9 7 0 2.048258 7.513487 8.466228 10 7 0 -0.476427 9.384239 15.405858 11 6 0 4.621230 6.267884 1.183405 12 6 0 5.485251 7.908088 2.148342 13 6 0 4.947663 7.189121 4.523452 14 6 0 3.542168 6.942819 5.040569 15 6 0 2.431932 8.037992 4.930429 16 6 0 1.069222 7.566256 4.581842 17 6 0 0.118714 8.445173 4.214028 18 6 0 0.358913 9.865673 4.401184 19 6 0 1.646232 10.254503 4.347299 20 6 0 2.669018 9.406415 4.438415 21 6 0 3.080909 7.565689 6.292471 22 6 0 2.302098 6.892498 7.351528 23 6 0 1.021414 5.485220 8.851897 24 6 0 1.322237 6.728941 9.333541 25 6 0 0.937319 7.281649 10.646631 26 6 0 0.398979 6.469726 11.652090 27 6 0 0.031683 7.005758 12.875761 28 6 0 0.204897 8.373584 13.114522 29 6 0 0.748790 9.193466 12.120320 30 6 0 1.110794 8.647279 10.898930 31 6 0 -0.171958 8.933132 14.382011 32 1 0 4.280316 5.596841 0.408716 33 1 0 5.976175 8.836685 2.397664 34 1 0 0.844819 6.509513 4.642429 35 1 0 -0.460527 10.489145 4.752929 36 1 0 3.714638 8.343855 6.705537 37 1 0 0.453354 4.697113 9.323795 38 1 0 0.273874 5.404867 11.488623 39 1 0 -0.383130 6.370482 13.650067 40 1 0 0.883679 10.252692 12.308034 41 1 0 1.533067 9.275186 10.123548 42 1 0 5.318223 8.173761 4.796084 43 1 0 5.597754 6.424144 4.956753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978319 5.280705 0.000000 4 O 2.853940 4.948506 4.232263 0.000000 5 H 3.744236 5.139037 4.330068 0.977780 0.000000 6 N 7.609544 7.071133 4.029422 4.810134 4.096342 7 N 5.593872 6.062418 4.023037 2.740786 1.920289 8 N 5.649111 6.225567 2.980466 2.944915 2.500912 9 N 2.566653 5.587258 5.350453 4.209234 5.165102 10 N 9.358794 11.612503 12.265275 11.762235 12.730544 11 C 6.845312 6.583617 4.476123 4.009147 3.147370 12 C 6.916482 6.827401 3.005517 4.243585 3.747897 13 C 4.692479 6.153780 2.793478 2.416450 2.485867 14 C 3.363551 4.919406 2.995632 1.377117 1.907117 15 C 3.709028 3.696464 2.427039 2.486729 2.941882 16 C 3.592445 2.338148 3.600466 2.816385 3.173752 17 C 4.677455 1.340821 3.988081 4.147010 4.407695 18 C 5.578345 2.407405 3.564652 5.057505 5.358295 19 C 5.782619 3.573883 2.344135 4.860323 5.131148 20 C 5.116211 4.063087 1.351309 3.806432 4.071410 21 C 2.869608 4.857550 3.278452 2.401718 3.209902 22 C 1.743036 4.995807 4.695005 2.912522 3.871207 23 C 1.715247 5.972596 7.080016 4.522158 5.440966 24 C 2.544133 6.104989 6.669427 4.951027 5.917197 25 C 3.990941 7.101225 7.712383 6.406901 7.375324 26 C 4.709809 8.061224 9.057238 7.373159 8.331952 27 C 6.084837 9.116582 10.094331 8.707117 9.671475 28 C 6.770322 9.324709 9.968913 9.178870 10.147723 29 C 6.299633 8.518233 8.769772 8.430425 9.386594 30 C 4.982607 7.379539 7.560410 7.045541 8.000740 31 C 8.201851 10.572742 11.223043 10.607318 11.575897 32 H 7.356405 6.867382 5.441569 4.588753 3.643485 33 H 7.422334 7.291119 2.741845 4.934844 4.592067 34 H 3.027504 2.593440 4.473202 2.436167 2.791704 35 H 6.177088 2.685076 4.493459 6.018629 6.373158 36 H 3.736255 5.599152 3.081590 3.328980 4.061161 37 H 2.447565 6.565718 8.114249 5.294482 6.158442 38 H 4.437496 8.159089 9.405727 7.228052 8.158506 39 H 6.783936 9.927509 11.114548 9.500312 10.454309 40 H 7.123340 8.932441 8.899913 9.047121 9.983319 41 H 4.914789 6.885821 6.623639 6.595584 7.520141 42 H 5.282725 6.498347 2.261616 3.352193 3.519843 43 H 4.706713 6.984701 3.837682 2.603982 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626931 6.153013 0.000000 10 N 15.695694 14.242928 13.680452 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426469 12 C 1.320973 2.200158 1.341864 7.203077 14.611035 13 C 3.610250 2.432011 1.452469 4.904819 12.355811 14 C 4.483245 2.877786 2.440268 3.780552 11.381953 15 C 4.944242 3.761570 3.296687 3.595023 10.954704 16 C 5.571995 4.258209 4.221735 4.006214 11.083926 17 C 6.199388 5.243065 5.179153 4.761553 11.246915 18 C 6.495418 5.925318 5.559358 4.991117 11.046828 19 C 5.731925 5.409002 4.778856 4.963907 11.294014 20 C 4.797389 4.301403 3.553930 4.493529 11.409607 21 C 5.792055 4.344409 3.768661 2.407138 9.950657 22 C 7.092976 5.399506 5.050172 1.301007 8.877005 23 C 9.195569 7.254745 7.183069 2.305865 7.771762 24 C 9.309510 7.570091 7.258346 1.376535 6.867229 25 C 10.638435 8.983629 8.586475 2.458066 5.391642 26 C 11.814018 10.040134 9.743611 3.736211 4.832338 27 C 13.049085 11.342759 10.980062 4.875279 3.509521 28 C 13.227799 11.695886 11.193098 5.073892 2.595351 29 C 12.196357 10.810363 10.208177 4.226504 3.511739 30 C 10.869148 9.437165 8.868934 2.842949 4.834747 31 C 14.587527 13.102578 12.563678 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182869 33 H 2.148062 3.228302 2.130206 7.348936 14.530967 34 H 5.852320 4.215807 4.461138 4.132513 11.218785 35 H 7.544700 7.008492 6.639012 5.379324 10.710087 36 H 6.048346 4.892943 4.047940 2.562493 9.713033 37 H 10.054410 8.032044 8.076293 3.348298 7.734671 38 H 11.853197 9.949986 9.785378 4.090181 5.634100 39 H 13.958148 12.179168 11.879121 5.838689 3.489160 40 H 12.516018 11.288035 10.588496 4.859935 3.492937 41 H 10.093396 8.813113 8.148603 2.472997 5.652677 42 H 3.932063 3.306639 2.066921 4.959696 12.149507 43 H 4.155089 2.788916 2.084427 5.109013 12.443538 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615563 1.517726 0.000000 15 C 4.686844 4.132753 2.686097 1.563381 0.000000 16 C 5.084478 5.053721 3.897172 2.591248 1.483586 17 C 5.847898 5.775399 4.999215 3.828873 2.455606 18 C 6.439374 5.931844 5.313709 4.368638 2.813880 19 C 5.895250 5.007908 4.508552 3.878459 2.422866 20 C 4.925099 3.926906 3.180542 2.682216 1.473387 21 C 5.491762 4.803322 2.599231 1.472408 1.580950 22 C 6.619234 6.183610 3.883943 2.623135 2.681554 23 C 8.507468 8.410338 6.087212 4.796354 4.887138 24 C 8.804581 8.387381 6.040897 4.837710 4.725720 25 C 10.205468 9.659039 7.320160 6.190959 5.956583 26 C 11.289886 10.874754 8.486787 7.335916 7.195352 27 C 12.582512 12.067855 9.693377 8.585901 8.363911 28 C 12.895330 12.180145 9.884496 8.852863 8.488326 29 C 11.965406 11.114252 8.908442 7.936702 7.474130 30 C 10.600760 9.810967 7.582514 6.567888 6.143260 31 C 14.292704 13.517299 11.244700 10.247859 9.844486 32 H 1.080122 3.133693 4.462259 4.879609 5.460919 33 H 3.147863 1.079565 2.879457 4.061535 4.428823 34 H 5.126843 5.450697 4.160451 2.760790 2.222188 35 H 7.508981 6.985557 6.339663 5.355439 3.795520 36 H 5.968711 4.908461 2.759576 2.182834 2.211310 37 H 9.279250 9.333675 7.032227 5.738466 5.863268 38 H 11.217924 10.984781 8.575633 7.390835 7.389213 39 H 13.433980 13.003531 10.601068 9.479398 9.313284 40 H 12.393764 11.396973 9.300600 8.416583 7.856911 41 H 9.925058 9.005144 6.882747 5.942482 5.413602 42 H 4.143624 2.666275 1.086811 2.174709 2.892604 43 H 3.900791 3.178351 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640671 3.723979 4.034372 3.615482 2.644892 22 C 3.105655 4.125757 4.617387 4.556163 3.865312 23 C 4.750407 5.575484 6.279818 6.589981 6.129371 24 C 4.831538 5.532028 5.924122 6.115322 5.739769 25 C 6.072896 6.588041 6.783608 7.001571 6.786410 26 C 7.186099 7.701020 8.006853 8.321066 8.112603 27 C 8.377335 8.780952 8.950120 9.267997 9.160104 28 C 8.614259 8.901199 8.841510 9.081822 9.078186 29 C 7.718752 7.966580 7.758152 7.896268 7.921129 30 C 6.409052 6.761139 6.653609 6.767107 6.688992 31 C 9.972571 10.183834 10.038344 10.283349 10.352306 32 H 5.621806 6.317620 7.038475 6.644144 5.774739 33 H 5.519313 6.145104 6.051986 4.955773 3.927664 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480369 4.375905 4.345901 3.672895 2.713337 37 H 5.576504 6.345838 7.138279 7.554671 7.138181 38 H 7.280646 7.885891 8.374832 8.740757 8.453078 39 H 9.261312 9.674453 9.915081 10.283259 10.167942 40 H 8.182018 8.328580 7.933690 7.997174 8.113849 41 H 5.817740 6.132842 5.871351 5.859771 5.798995 42 H 4.297554 5.239021 5.254832 4.244339 2.943748 43 H 4.685359 5.886941 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721804 3.032781 2.509038 1.399992 27 C 7.276744 5.973673 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213379 4.271899 2.796292 29 C 6.484771 5.518025 4.950556 3.764155 2.421229 30 C 5.125490 4.133101 3.767884 2.484989 1.399533 31 C 8.825627 7.727408 6.625285 5.707725 4.232134 32 H 6.319297 7.334488 9.050978 9.470184 10.900876 33 H 5.016724 6.466797 8.799948 8.614412 9.790488 34 H 2.972919 3.099928 4.335894 4.720445 6.054353 35 H 4.843403 5.226918 6.636034 6.188649 6.854030 36 H 1.085254 2.125797 4.475725 3.903580 4.937004 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288767 4.841724 2.741824 2.737995 2.161347 39 H 8.219629 6.866917 5.077290 4.655016 3.405061 40 H 6.945128 6.153842 5.890047 4.632145 3.404444 41 H 4.471615 3.735332 4.030226 2.674308 2.145395 42 H 2.759438 4.155591 6.491566 6.216423 7.363224 43 H 3.069491 4.100689 6.082484 6.126110 7.404707 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722770 32 H 11.926448 13.246250 13.629264 12.750257 11.375220 33 H 11.061284 12.185228 12.180852 11.044586 9.796904 34 H 7.023938 8.288257 8.698311 7.945544 6.616993 35 H 8.030747 8.851929 8.650700 7.577577 6.605668 36 H 6.242944 7.309332 7.307137 6.232012 4.945363 37 H 2.926785 4.257242 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608572 9.725889 9.766393 8.692752 7.427745 43 H 8.476844 9.696913 9.971581 9.082857 7.770754 31 32 33 34 35 31 C 0.000000 32 H 15.040164 0.000000 33 H 13.469721 4.162744 0.000000 34 H 10.087974 5.528104 6.065106 0.000000 35 H 9.758261 8.079753 7.050463 4.189703 0.000000 36 H 8.624449 6.893187 4.890317 3.982095 5.083989 37 H 6.627248 9.743397 9.777980 5.035199 7.434758 38 H 4.584661 11.783580 11.266727 6.958203 8.471056 39 H 2.673483 14.059859 13.158248 9.092015 9.804511 40 H 2.675254 13.221493 11.231831 8.530791 7.677396 41 H 4.599849 10.745025 8.923159 6.177807 5.855908 42 H 11.072882 5.192953 2.573866 4.775424 6.225497 43 H 11.332259 4.806736 3.537300 4.764082 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584407 2.284646 0.000000 39 H 8.301350 4.713438 2.456808 0.000000 40 H 6.560943 6.321022 4.954261 4.298536 0.000000 41 H 4.160460 4.771177 4.292827 4.954337 2.479759 42 H 2.499285 7.500280 8.826228 10.684112 8.967527 43 H 3.207751 6.965526 8.488106 10.552136 9.535284 41 42 43 41 H 0.000000 42 H 6.627398 0.000000 43 H 7.165605 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237911 0.0641719 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9903930942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9563095562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000010 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2422 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001145 -0.000000202 0.000000164 2 9 -0.000000266 -0.000001898 0.000000024 3 9 -0.000001112 0.000000673 -0.000000148 4 8 0.000000911 0.000000362 0.000000060 5 1 0.000001065 0.000000385 0.000000130 6 7 0.000000066 0.000001175 -0.000000042 7 7 0.000000748 0.000000817 0.000000085 8 7 0.000000259 0.000001189 -0.000000050 9 7 0.000000091 0.000000041 0.000000060 10 7 -0.000000780 -0.000000793 -0.000000028 11 6 0.000000495 0.000000938 0.000000052 12 6 -0.000000296 0.000001498 -0.000000061 13 6 0.000000120 0.000001266 -0.000000017 14 6 0.000000398 0.000000805 0.000000036 15 6 -0.000000442 -0.000000116 -0.000000147 16 6 0.000000029 -0.000000709 -0.000000006 17 6 -0.000000494 -0.000001184 -0.000000050 18 6 -0.000001255 -0.000001214 -0.000000140 19 6 -0.000001401 -0.000000295 -0.000000175 20 6 -0.000000930 -0.000000002 -0.000000050 21 6 -0.000000020 0.000000404 0.000000118 22 6 0.000000475 0.000000061 -0.000000018 23 6 0.000001089 -0.000000478 0.000000160 24 6 0.000000496 -0.000000270 0.000000069 25 6 0.000000208 -0.000000391 0.000000066 26 6 0.000000681 -0.000000619 0.000000129 27 6 0.000000458 -0.000000598 0.000000152 28 6 -0.000000305 -0.000000599 0.000000011 29 6 -0.000000833 -0.000000428 -0.000000010 30 6 -0.000000534 -0.000000262 -0.000000048 31 6 -0.000000509 -0.000000814 -0.000000245 32 1 0.000000942 0.000000667 0.000000105 33 1 -0.000000720 0.000001663 -0.000000159 34 1 0.000000526 -0.000000794 0.000000102 35 1 -0.000001527 -0.000001478 -0.000000142 36 1 -0.000000399 0.000000787 -0.000000090 37 1 0.000001515 -0.000000713 0.000000221 38 1 0.000001263 -0.000000690 0.000000175 39 1 0.000000808 -0.000000876 0.000000120 40 1 -0.000001327 -0.000000330 -0.000000179 41 1 -0.000000859 -0.000000107 -0.000000128 42 1 -0.000000353 0.000001478 -0.000000105 43 1 0.000000574 0.000001650 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000070 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= 1.91D-11 DEPred=-6.30D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.33370662D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30882 0.69118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.407510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669606 5.269907 7.278507 2 9 0 -1.115088 8.032205 3.890024 3 9 0 3.891418 9.710669 3.949322 4 8 0 3.114494 5.648242 4.846607 5 1 0 3.310381 5.419890 3.916265 6 7 0 5.280747 7.424255 0.936298 7 7 0 4.419015 6.009518 2.463414 8 7 0 4.982839 7.078439 3.075632 9 7 0 2.048259 7.513486 8.466229 10 7 0 -0.476433 9.384240 15.405856 11 6 0 4.621221 6.267889 1.183402 12 6 0 5.485252 7.908087 2.148343 13 6 0 4.947664 7.189116 4.523451 14 6 0 3.542168 6.942817 5.040570 15 6 0 2.431934 8.037992 4.930431 16 6 0 1.069223 7.566258 4.581842 17 6 0 0.118719 8.445177 4.214025 18 6 0 0.358920 9.865676 4.401180 19 6 0 1.646239 10.254504 4.347298 20 6 0 2.669023 9.406415 4.438417 21 6 0 3.080911 7.565687 6.292473 22 6 0 2.302099 6.892496 7.351529 23 6 0 1.021415 5.485219 8.851899 24 6 0 1.322238 6.728940 9.333542 25 6 0 0.937319 7.281649 10.646632 26 6 0 0.398990 6.469724 11.652095 27 6 0 0.031693 7.005755 12.875766 28 6 0 0.204894 8.373585 13.114521 29 6 0 0.748776 9.193469 12.120315 30 6 0 1.110782 8.647281 10.898926 31 6 0 -0.171962 8.933133 14.382009 32 1 0 4.280303 5.596850 0.408713 33 1 0 5.976180 8.836681 2.397667 34 1 0 0.844819 6.509516 4.642431 35 1 0 -0.460521 10.489149 4.752922 36 1 0 3.714641 8.343852 6.705538 37 1 0 0.453354 4.697113 9.323798 38 1 0 0.273897 5.404863 11.488632 39 1 0 -0.383111 6.370478 13.650075 40 1 0 0.883655 10.252696 12.308026 41 1 0 1.533047 9.275189 10.123541 42 1 0 5.318227 8.173754 4.796086 43 1 0 5.597753 6.424136 4.956750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183302 0.000000 3 F 5.978318 5.280706 0.000000 4 O 2.853940 4.948504 4.232262 0.000000 5 H 3.744236 5.139032 4.330068 0.977780 0.000000 6 N 7.609545 7.071124 4.029421 4.810134 4.096343 7 N 5.593871 6.062407 4.023034 2.740786 1.920289 8 N 5.649111 6.225561 2.980465 2.944915 2.500913 9 N 2.566653 5.587261 5.350449 4.209234 5.165101 10 N 9.358794 11.612505 12.265270 11.762235 12.730543 11 C 6.845312 6.583604 4.476121 4.009147 3.147371 12 C 6.916482 6.827396 3.005517 4.243586 3.747898 13 C 4.692479 6.153778 2.793476 2.416450 2.485867 14 C 3.363552 4.919406 2.995630 1.377117 1.907117 15 C 3.709029 3.696463 2.427039 2.486729 2.941881 16 C 3.592448 2.338148 3.600467 2.816384 3.173748 17 C 4.677461 1.340821 3.988082 4.147008 4.407690 18 C 5.578351 2.407405 3.564652 5.057504 5.358291 19 C 5.782624 3.573883 2.344135 4.860322 5.131146 20 C 5.116213 4.063088 1.351309 3.806432 4.071408 21 C 2.869608 4.857552 3.278449 2.401718 3.209901 22 C 1.743036 4.995810 4.695002 2.912522 3.871207 23 C 1.715247 5.972603 7.080014 4.522158 5.440966 24 C 2.544133 6.104994 6.669424 4.951027 5.917197 25 C 3.990941 7.101230 7.712379 6.406902 7.375324 26 C 4.709809 8.061237 9.057235 7.373158 8.331952 27 C 6.084836 9.116593 10.094327 8.707117 9.671474 28 C 6.770322 9.324712 9.968908 9.178870 10.147723 29 C 6.299632 8.518229 8.769768 8.430426 9.386594 30 C 4.982607 7.379535 7.560406 7.045542 8.000740 31 C 8.201850 10.572744 11.223038 10.607318 11.575897 32 H 7.356405 6.867366 5.441567 4.588754 3.643486 33 H 7.422335 7.291117 2.741847 4.934845 4.592068 34 H 3.027507 2.593440 4.473204 2.436167 2.791701 35 H 6.177095 2.685075 4.493459 6.018629 6.373153 36 H 3.736254 5.599154 3.081585 3.328980 4.061161 37 H 2.447565 6.565725 8.114248 5.294483 6.158443 38 H 4.437496 8.159108 9.405723 7.228051 8.158505 39 H 6.783936 9.927524 11.114544 9.500311 10.454308 40 H 7.123340 8.932431 8.899908 9.047122 9.983320 41 H 4.914789 6.885809 6.623635 6.595585 7.520141 42 H 5.282724 6.498347 2.261615 3.352193 3.519844 43 H 4.706712 6.984699 3.837680 2.603980 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626930 6.153013 0.000000 10 N 15.695693 14.242927 13.680453 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823760 15.426468 12 C 1.320973 2.200158 1.341864 7.203077 14.611036 13 C 3.610250 2.432011 1.452469 4.904820 12.355813 14 C 4.483245 2.877784 2.440268 3.780552 11.381953 15 C 4.944240 3.761566 3.296686 3.595022 10.954703 16 C 5.571992 4.258202 4.221732 4.006215 11.083925 17 C 6.199380 5.243055 5.179148 4.761556 11.246916 18 C 6.495408 5.925308 5.559353 4.991121 11.046831 19 C 5.731918 5.408994 4.778852 4.963909 11.294016 20 C 4.797385 4.301398 3.553928 4.493528 11.409605 21 C 5.792054 4.344408 3.768661 2.407138 9.950658 22 C 7.092976 5.399505 5.050172 1.301007 8.877005 23 C 9.195570 7.254745 7.183069 2.305865 7.771761 24 C 9.309509 7.570090 7.258346 1.376535 6.867229 25 C 10.638434 8.983628 8.586475 2.458066 5.391642 26 C 11.814017 10.040133 9.743609 3.736210 4.832338 27 C 13.049084 11.342758 10.980061 4.875278 3.509521 28 C 13.227798 11.695885 11.193098 5.073892 2.595351 29 C 12.196357 10.810363 10.208180 4.226505 3.511739 30 C 10.869147 9.437164 8.868936 2.842951 4.834747 31 C 14.587526 13.102577 12.563679 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577825 16.182867 33 H 2.148062 3.228302 2.130206 7.348936 14.530968 34 H 5.852318 4.215803 4.461137 4.132512 11.218782 35 H 7.544690 7.008482 6.639007 5.379331 10.710092 36 H 6.048345 4.892942 4.047940 2.562493 9.713035 37 H 10.054411 8.032045 8.076293 3.348298 7.734669 38 H 11.853196 9.949984 9.785375 4.090179 5.634100 39 H 13.958147 12.179167 11.879119 5.838688 3.489160 40 H 12.516018 11.288035 10.588499 4.859936 3.492937 41 H 10.093396 8.813114 8.148607 2.472999 5.652677 42 H 3.932063 3.306639 2.066921 4.959697 12.149509 43 H 4.155089 2.788917 2.084427 5.109015 12.443544 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615563 1.517726 0.000000 15 C 4.686840 4.132752 2.686098 1.563381 0.000000 16 C 5.084471 5.053719 3.897171 2.591248 1.483586 17 C 5.847887 5.775395 4.999214 3.828873 2.455606 18 C 6.439362 5.931839 5.313708 4.368637 2.813880 19 C 5.895240 5.007904 4.508552 3.878459 2.422867 20 C 4.925093 3.926904 3.180542 2.682216 1.473387 21 C 5.491761 4.803322 2.599232 1.472408 1.580950 22 C 6.619233 6.183610 3.883944 2.623135 2.681554 23 C 8.507468 8.410338 6.087212 4.796354 4.887138 24 C 8.804580 8.387381 6.040897 4.837710 4.725720 25 C 10.205467 9.659039 7.320161 6.190959 5.956583 26 C 11.289885 10.874753 8.486785 7.335915 7.195352 27 C 12.582511 12.067854 9.693376 8.585901 8.363911 28 C 12.895328 12.180145 9.884498 8.852863 8.488325 29 C 11.965404 11.114254 8.908447 7.936704 7.474127 30 C 10.600759 9.810968 7.582518 6.567890 6.143257 31 C 14.292703 13.517300 11.244702 10.247859 9.844485 32 H 1.080122 3.133693 4.462259 4.879608 5.460914 33 H 3.147863 1.079565 2.879457 4.061535 4.428824 34 H 5.126839 5.450697 4.160451 2.760790 2.222188 35 H 7.508969 6.985551 6.339663 5.355439 3.795520 36 H 5.968709 4.908460 2.759576 2.182834 2.211310 37 H 9.279250 9.333675 7.032227 5.738467 5.863269 38 H 11.217923 10.984778 8.575628 7.390832 7.389215 39 H 13.433979 13.003529 10.601065 9.479397 9.313285 40 H 12.393762 11.396975 9.300607 8.416585 7.856907 41 H 9.925056 9.005147 6.882754 5.942484 5.413598 42 H 4.143624 2.666275 1.086811 2.174709 2.892606 43 H 3.900792 3.178351 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640671 3.723981 4.034374 3.615484 2.644892 22 C 3.105657 4.125761 4.617391 4.556166 3.865312 23 C 4.750410 5.575490 6.279825 6.589986 6.129372 24 C 4.831539 5.532033 5.924128 6.115325 5.739769 25 C 6.072896 6.588045 6.783613 7.001574 6.786409 26 C 7.186103 7.701030 8.006864 8.321073 8.112604 27 C 8.377338 8.780960 8.950129 9.268003 9.160105 28 C 8.614258 8.901201 8.841514 9.081824 9.078185 29 C 7.718748 7.966576 7.758150 7.896266 7.921126 30 C 6.409047 6.761135 6.653607 6.767105 6.688989 31 C 9.972571 10.183836 10.038347 10.283351 10.352305 32 H 5.621798 6.317606 7.038460 6.644132 5.774732 33 H 5.519314 6.145103 6.051984 4.955772 3.927665 34 H 1.082004 2.111288 3.399723 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480369 4.375907 4.345903 3.672897 2.713336 37 H 5.576507 6.345845 7.138286 7.554675 7.138183 38 H 7.280653 7.885905 8.374846 8.740766 8.453080 39 H 9.261318 9.674464 9.915093 10.283267 10.167943 40 H 8.182011 8.328572 7.933684 7.997170 8.113844 41 H 5.817731 6.132832 5.871342 5.859765 5.798990 42 H 4.297555 5.239022 5.254834 4.244340 2.943749 43 H 4.685358 5.886940 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276744 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825627 7.727408 6.625284 5.707725 4.232133 32 H 6.319295 7.334486 9.050978 9.470182 10.900875 33 H 5.016724 6.466798 8.799949 8.614413 9.790488 34 H 2.972919 3.099928 4.335895 4.720445 6.054351 35 H 4.843407 5.226924 6.636042 6.188657 6.854037 36 H 1.085254 2.125797 4.475725 3.903580 4.937004 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288765 4.841723 2.741825 2.737994 2.161347 39 H 8.219628 6.866916 5.077290 4.655015 3.405061 40 H 6.945130 6.153844 5.890045 4.632145 3.404444 41 H 4.471617 3.735333 4.030225 2.674308 2.145395 42 H 2.759438 4.155591 6.491566 6.216423 7.363225 43 H 3.069493 4.100690 6.082485 6.126111 7.404710 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722770 32 H 11.926448 13.246249 13.629262 12.750254 11.375217 33 H 11.061283 12.185228 12.180853 11.044589 9.796907 34 H 7.023940 8.288258 8.698308 7.945538 6.616986 35 H 8.030761 8.851943 8.650707 7.577576 6.605667 36 H 6.242942 7.309331 7.307138 6.232015 4.945367 37 H 2.926786 4.257242 5.286565 5.303301 4.303146 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608570 9.725887 9.766395 8.692757 7.427750 43 H 8.476843 9.696913 9.971585 9.082866 7.770762 31 32 33 34 35 31 C 0.000000 32 H 15.040162 0.000000 33 H 13.469723 4.162744 0.000000 34 H 10.087971 5.528099 6.065108 0.000000 35 H 9.758267 8.079737 7.050461 4.189702 0.000000 36 H 8.624450 6.893185 4.890317 3.982095 5.083993 37 H 6.627247 9.743398 9.777981 5.035200 7.434767 38 H 4.584661 11.783580 11.266723 6.958209 8.471075 39 H 2.673483 14.059858 13.158246 9.092018 9.804528 40 H 2.675254 13.221489 11.231836 8.530783 7.677389 41 H 4.599849 10.745021 8.923164 6.177797 5.855899 42 H 11.072884 5.192953 2.573867 4.775424 6.225499 43 H 11.332264 4.806737 3.537299 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584403 2.284649 0.000000 39 H 8.301347 4.713439 2.456809 0.000000 40 H 6.560948 6.321020 4.954261 4.298536 0.000000 41 H 4.160467 4.771175 4.292827 4.954337 2.479759 42 H 2.499286 7.500279 8.826222 10.684109 8.967534 43 H 3.207753 6.965526 8.488100 10.552133 9.535295 41 42 43 41 H 0.000000 42 H 6.627407 0.000000 43 H 7.165617 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237913 0.0641719 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9904609203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9563773779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000004 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1802 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2633 620. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001180 -0.000000208 0.000000138 2 9 -0.000000318 -0.000001893 0.000000013 3 9 -0.000001157 0.000000689 -0.000000166 4 8 0.000000951 0.000000374 0.000000102 5 1 0.000001074 0.000000386 0.000000121 6 7 0.000000005 0.000001193 -0.000000016 7 7 0.000000767 0.000000791 0.000000041 8 7 0.000000233 0.000001238 0.000000004 9 7 0.000000084 0.000000009 0.000000040 10 7 -0.000000761 -0.000000816 -0.000000047 11 6 0.000000584 0.000000896 0.000000039 12 6 -0.000000309 0.000001485 -0.000000112 13 6 0.000000109 0.000001277 -0.000000001 14 6 0.000000317 0.000000739 -0.000000007 15 6 -0.000000383 -0.000000098 -0.000000118 16 6 0.000000012 -0.000000681 0.000000013 17 6 -0.000000396 -0.000001297 0.000000005 18 6 -0.000001303 -0.000001120 -0.000000120 19 6 -0.000001417 -0.000000305 -0.000000177 20 6 -0.000000858 -0.000000037 -0.000000064 21 6 -0.000000032 0.000000417 0.000000036 22 6 0.000000402 0.000000091 0.000000019 23 6 0.000001107 -0.000000462 0.000000151 24 6 0.000000486 -0.000000237 0.000000093 25 6 0.000000214 -0.000000383 0.000000038 26 6 0.000000627 -0.000000586 0.000000091 27 6 0.000000389 -0.000000682 0.000000086 28 6 -0.000000275 -0.000000611 -0.000000050 29 6 -0.000000721 -0.000000410 -0.000000055 30 6 -0.000000473 -0.000000296 -0.000000023 31 6 -0.000000571 -0.000000728 -0.000000093 32 1 0.000000956 0.000000665 0.000000114 33 1 -0.000000740 0.000001669 -0.000000148 34 1 0.000000533 -0.000000766 0.000000082 35 1 -0.000001529 -0.000001486 -0.000000130 36 1 -0.000000390 0.000000793 -0.000000078 37 1 0.000001518 -0.000000734 0.000000226 38 1 0.000001185 -0.000000681 0.000000164 39 1 0.000000733 -0.000000871 0.000000116 40 1 -0.000001260 -0.000000330 -0.000000142 41 1 -0.000000805 -0.000000120 -0.000000093 42 1 -0.000000346 0.000001484 -0.000000099 43 1 0.000000578 0.000001642 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000680 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 0.000000051 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= -1.64D-11 DEPred=-1.41D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.69959885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86642 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 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0.00002 0.00002 -2.00775 D59 -0.21183 -0.00000 0.00000 0.00001 0.00001 -0.21182 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00001 -0.00001 -0.05912 D63 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 0.00000 0.00000 -2.82558 D68 0.51322 0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 0.00000 0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74619 0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 0.00000 0.00000 -0.00001 -0.00001 -0.25979 D75 -0.08776 -0.00000 0.00000 -0.00003 -0.00003 -0.08779 D76 3.03935 -0.00000 0.00000 -0.00003 -0.00003 3.03932 D77 1.24048 -0.00000 0.00000 -0.00003 -0.00003 1.24045 D78 -1.91559 -0.00000 0.00000 -0.00003 -0.00003 -1.91562 D79 -2.70080 -0.00000 0.00000 -0.00003 -0.00003 -2.70083 D80 0.42632 -0.00000 0.00000 -0.00003 -0.00003 0.42629 D81 0.00953 0.00000 0.00000 0.00000 0.00000 0.00953 D82 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D83 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D85 -2.95314 -0.00000 0.00000 -0.00001 -0.00001 -2.95315 D86 0.18918 -0.00000 0.00000 -0.00001 -0.00001 0.18916 D87 0.19992 -0.00000 0.00000 -0.00001 -0.00001 0.19991 D88 -2.94094 -0.00000 0.00000 -0.00002 -0.00002 -2.94096 D89 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02304 -0.00000 0.00000 -0.00000 -0.00000 0.02304 D91 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.442705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669548 5.269935 7.278481 2 9 0 -1.115103 8.032187 3.889987 3 9 0 3.891387 9.710682 3.949295 4 8 0 3.114495 5.648252 4.846610 5 1 0 3.310407 5.419887 3.916276 6 7 0 5.280785 7.424230 0.936314 7 7 0 4.419076 6.009491 2.463441 8 7 0 4.982856 7.078441 3.075650 9 7 0 2.048240 7.513496 8.466224 10 7 0 -0.476349 9.384211 15.405898 11 6 0 4.621294 6.267846 1.183429 12 6 0 5.485256 7.908089 2.148354 13 6 0 4.947655 7.189141 4.523467 14 6 0 3.542155 6.942832 5.040568 15 6 0 2.431914 8.037997 4.930410 16 6 0 1.069209 7.566253 4.581811 17 6 0 0.118699 8.445166 4.213996 18 6 0 0.358889 9.865667 4.401159 19 6 0 1.646206 10.254503 4.347280 20 6 0 2.668996 9.406420 4.438396 21 6 0 3.080880 7.565705 6.292463 22 6 0 2.302065 6.892514 7.351516 23 6 0 1.021366 5.485241 8.851877 24 6 0 1.322212 6.728953 9.333533 25 6 0 0.937312 7.281652 10.646631 26 6 0 0.398964 6.469728 11.652085 27 6 0 0.031690 7.005751 12.875766 28 6 0 0.204933 8.373571 13.114542 29 6 0 0.748832 9.193455 12.120345 30 6 0 1.110816 8.647276 10.898946 31 6 0 -0.171899 8.933111 14.382042 32 1 0 4.280410 5.596782 0.408746 33 1 0 5.976151 8.836703 2.397670 34 1 0 0.844814 6.509508 4.642390 35 1 0 -0.460556 10.489133 4.752904 36 1 0 3.714599 8.343877 6.705531 37 1 0 0.453298 4.697138 9.323771 38 1 0 0.273838 5.404873 11.488606 39 1 0 -0.383128 6.370474 13.650068 40 1 0 0.883743 10.252676 12.308072 41 1 0 1.533094 9.275184 10.123568 42 1 0 5.318201 8.173788 4.796092 43 1 0 5.597749 6.424176 4.956787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183262 0.000000 3 F 5.978317 5.280701 0.000000 4 O 2.853943 4.948512 4.232266 0.000000 5 H 3.744239 5.139060 4.330075 0.977780 0.000000 6 N 7.609540 7.071151 4.029435 4.810127 4.096334 7 N 5.593877 6.062464 4.023063 2.740788 1.920289 8 N 5.649114 6.225583 2.980479 2.944913 2.500908 9 N 2.566653 5.587282 5.350464 4.209233 5.165103 10 N 9.358795 11.612587 12.265294 11.762232 12.730545 11 C 6.845312 6.583662 4.476148 4.009144 3.147366 12 C 6.916479 6.827402 3.005520 4.243578 3.747888 13 C 4.692488 6.153785 2.793483 2.416451 2.485865 14 C 3.363554 4.919409 2.995636 1.377117 1.907118 15 C 3.709017 3.696464 2.427040 2.486729 2.941890 16 C 3.592424 2.338148 3.600464 2.816388 3.173766 17 C 4.677423 1.340821 3.988078 4.147014 4.407715 18 C 5.578311 2.407405 3.564652 5.057507 5.358314 19 C 5.782594 3.573882 2.344135 4.860324 5.131163 20 C 5.116199 4.063087 1.351308 3.806434 4.071421 21 C 2.869608 4.857547 3.278457 2.401718 3.209904 22 C 1.743036 4.995805 4.695010 2.912522 3.871209 23 C 1.715247 5.972586 7.080020 4.522159 5.440968 24 C 2.544133 6.105007 6.669437 4.951027 5.917199 25 C 3.990941 7.101264 7.712396 6.406900 7.375326 26 C 4.709809 8.061256 9.057250 7.373156 8.331951 27 C 6.084837 9.116629 10.094345 8.707114 9.671474 28 C 6.770323 9.324776 9.968930 9.178868 10.147725 29 C 6.299633 8.518309 8.769791 8.430424 9.386599 30 C 4.982608 7.379604 7.560427 7.045541 8.000745 31 C 8.201851 10.572819 11.223061 10.607315 11.575899 32 H 7.356405 6.867445 5.441599 4.588752 3.643483 33 H 7.422330 7.291100 2.741829 4.934836 4.592057 34 H 3.027491 2.593441 4.473198 2.436169 2.791713 35 H 6.177046 2.685078 4.493459 6.018629 6.373175 36 H 3.736258 5.599148 3.081598 3.328980 4.061161 37 H 2.447565 6.565702 8.114252 5.294484 6.158445 38 H 4.437496 8.159102 9.405736 7.228048 8.158502 39 H 6.783936 9.927551 11.114561 9.500308 10.454306 40 H 7.123341 8.932531 8.899934 9.047120 9.983325 41 H 4.914790 6.885893 6.623658 6.595586 7.520148 42 H 5.282734 6.498344 2.261617 3.352194 3.519841 43 H 4.706729 6.984707 3.837686 2.603986 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626937 6.153010 0.000000 10 N 15.695699 14.242932 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823769 15.426481 12 C 1.320973 2.200158 1.341864 7.203073 14.611028 13 C 3.610250 2.432011 1.452469 4.904809 12.355786 14 C 4.483244 2.877794 2.440268 3.780550 11.381949 15 C 4.944246 3.761593 3.296693 3.595037 10.954731 16 C 5.572001 4.258240 4.221743 4.006238 11.083978 17 C 6.199407 5.243110 5.179169 4.761573 11.246980 18 C 6.495447 5.925367 5.559377 4.991129 11.046886 19 C 5.731954 5.409047 4.778875 4.963914 11.294054 20 C 4.797405 4.301437 3.553943 4.493540 11.409636 21 C 5.792057 4.344419 3.768663 2.407137 9.950655 22 C 7.092976 5.399513 5.050172 1.301007 8.877004 23 C 9.195568 7.254749 7.183069 2.305865 7.771763 24 C 9.309511 7.570096 7.258343 1.376535 6.867229 25 C 10.638437 8.983634 8.586470 2.458066 5.391642 26 C 11.814017 10.040134 9.743605 3.736211 4.832338 27 C 13.049086 11.342760 10.980055 4.875278 3.509521 28 C 13.227803 11.695889 11.193090 5.073891 2.595351 29 C 12.196364 10.810371 10.208171 4.226503 3.511739 30 C 10.869154 9.437173 8.868929 2.842949 4.834747 31 C 14.587531 13.102581 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577840 16.182890 33 H 2.148062 3.228302 2.130206 7.348926 14.530951 34 H 5.852312 4.215826 4.461138 4.132545 11.218845 35 H 7.544732 7.008541 6.639031 5.379332 10.710153 36 H 6.048351 4.892951 4.047942 2.562485 9.713019 37 H 10.054407 8.032048 8.076294 3.348298 7.734672 38 H 11.853193 9.949983 9.785372 4.090182 5.634100 39 H 13.958146 12.179166 11.879113 5.838689 3.489160 40 H 12.516028 11.288045 10.588489 4.859934 3.492937 41 H 10.093406 8.813126 8.148600 2.472996 5.652677 42 H 3.932063 3.306640 2.066921 4.959687 12.149482 43 H 4.155090 2.788907 2.084426 5.108990 12.443488 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061732 3.615558 1.517726 0.000000 15 C 4.686863 4.132748 2.686096 1.563379 0.000000 16 C 5.084503 5.053715 3.897174 2.591249 1.483586 17 C 5.847942 5.775401 4.999219 3.828875 2.455606 18 C 6.439426 5.931853 5.313712 4.368638 2.813880 19 C 5.895298 5.007918 4.508554 3.878458 2.422865 20 C 4.925132 3.926908 3.180543 2.682217 1.473387 21 C 5.491770 4.803320 2.599230 1.472408 1.580950 22 C 6.619239 6.183606 3.883941 2.623135 2.681557 23 C 8.507470 8.410334 6.087212 4.796356 4.887138 24 C 8.804587 8.387377 6.040889 4.837710 4.725730 25 C 10.205475 9.659034 7.320147 6.190958 5.956600 26 C 11.289889 10.874748 8.486775 7.335914 7.195365 27 C 12.582516 12.067848 9.693361 8.585899 8.363928 28 C 12.895340 12.180138 9.884476 8.852860 8.488350 29 C 11.965421 11.114247 8.908420 7.936700 7.474157 30 C 10.600774 9.810962 7.582495 6.567887 6.143285 31 C 14.292715 13.517292 11.244677 10.247855 9.844512 32 H 1.080122 3.133693 4.462259 4.879615 5.460944 33 H 3.147863 1.079564 2.879458 4.061526 4.428805 34 H 5.126852 5.450683 4.160451 2.760791 2.222188 35 H 7.509035 6.985567 6.339664 5.355436 3.795519 36 H 5.968719 4.908461 2.759573 2.182834 2.211311 37 H 9.279251 9.333671 7.032229 5.738468 5.863266 38 H 11.217922 10.984775 8.575625 7.390833 7.389220 39 H 13.433982 13.003523 10.601053 9.479395 9.313299 40 H 12.393782 11.396968 9.300576 8.416581 7.856942 41 H 9.925077 9.005141 6.882727 5.942481 5.413631 42 H 4.143625 2.666275 1.086811 2.174709 2.892599 43 H 3.900786 3.178356 1.093416 2.121671 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640672 3.723975 4.034363 3.615474 2.644890 22 C 3.105659 4.125754 4.617377 4.556155 3.865311 23 C 4.750406 5.575474 6.279801 6.589967 6.129368 24 C 4.831556 5.532042 5.924126 6.115324 5.739776 25 C 6.072927 6.588072 6.783629 7.001585 6.786424 26 C 7.186123 7.701044 8.006868 8.321076 8.112615 27 C 8.377368 8.780988 8.950147 9.268016 9.160121 28 C 8.614304 8.901252 8.841555 9.081853 9.078210 29 C 7.718803 7.966641 7.758206 7.896305 7.921157 30 C 6.409098 6.761191 6.653653 6.767137 6.689016 31 C 9.972621 10.183894 10.038397 10.283385 10.352333 32 H 5.621842 6.317679 7.038542 6.644204 5.774780 33 H 5.519293 6.145087 6.051973 4.955761 3.927648 34 H 1.082004 2.111288 3.399724 3.841133 3.429483 35 H 3.303435 2.191748 1.088082 2.158246 3.326451 36 H 3.480369 4.375900 4.345890 3.672885 2.713335 37 H 5.576500 6.345824 7.138257 7.554654 7.138176 38 H 7.280659 7.885899 8.374833 8.740757 8.453084 39 H 9.261342 9.674484 9.915104 10.283274 10.167956 40 H 8.182076 8.328652 7.933758 7.997222 8.113882 41 H 5.817791 6.132901 5.871404 5.859808 5.799024 42 H 4.297551 5.239017 5.254827 4.244332 2.943742 43 H 4.685362 5.886945 6.292713 5.536930 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721805 3.032782 2.509038 1.399992 27 C 7.276743 5.973673 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213380 4.271899 2.796292 29 C 6.484769 5.518025 4.950557 3.764155 2.421229 30 C 5.125489 4.133101 3.767884 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232134 32 H 6.319308 7.334496 9.050982 9.470194 10.900890 33 H 5.016716 6.466790 8.799942 8.614404 9.790478 34 H 2.972925 3.099941 4.335905 4.720475 6.054393 35 H 4.843391 5.226903 6.636008 6.188649 6.854049 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288767 4.841725 2.741824 2.737995 2.161347 39 H 8.219628 6.866917 5.077290 4.655016 3.405061 40 H 6.945126 6.153842 5.890047 4.632145 3.404444 41 H 4.471613 3.735332 4.030227 2.674308 2.145395 42 H 2.759437 4.155590 6.491568 6.216417 7.363212 43 H 3.069486 4.100683 6.082483 6.126092 7.404678 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926456 13.246260 13.629282 12.750281 11.375243 33 H 11.061275 12.185217 12.180838 11.044572 9.796891 34 H 7.023973 8.288299 8.698364 7.945602 6.617046 35 H 8.030759 8.851957 8.650749 7.577638 6.605716 36 H 6.242938 7.309323 7.307125 6.231996 4.945349 37 H 2.926786 4.257243 5.286567 5.303305 4.303149 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870964 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608562 9.725874 9.766373 8.692729 7.427726 43 H 8.476819 9.696879 9.971538 9.082812 7.770714 31 32 33 34 35 31 C 0.000000 32 H 15.040184 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088031 5.528122 6.065083 0.000000 35 H 9.758320 8.079825 7.050451 4.189704 0.000000 36 H 8.624435 6.893198 4.890313 3.982101 5.083974 37 H 6.627250 9.743399 9.777975 5.035206 7.434727 38 H 4.584660 11.783580 11.266719 6.958226 8.471052 39 H 2.673483 14.059865 13.158237 9.092053 9.804533 40 H 2.675254 13.221523 11.231815 8.530856 7.677474 41 H 4.599849 10.745053 8.923146 6.177864 5.855966 42 H 11.072858 5.192955 2.573866 4.775421 6.225490 43 H 11.332211 4.806729 3.537309 4.764086 7.298527 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584406 2.284646 0.000000 39 H 8.301343 4.713439 2.456808 0.000000 40 H 6.560924 6.321024 4.954261 4.298536 0.000000 41 H 4.160442 4.771178 4.292827 4.954337 2.479759 42 H 2.499284 7.500284 8.826224 10.684099 8.967499 43 H 3.207742 6.965528 8.488090 10.552104 9.535232 41 42 43 41 H 0.000000 42 H 6.627375 0.000000 43 H 7.165563 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890036335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549201360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000038 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2477 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2498 2426. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001204 -0.000000206 0.000000204 2 9 -0.000000207 -0.000001897 0.000000049 3 9 -0.000001122 0.000000650 -0.000000135 4 8 0.000000850 0.000000337 0.000000066 5 1 0.000001088 0.000000376 0.000000082 6 7 0.000000133 0.000001131 0.000000032 7 7 0.000000743 0.000000818 0.000000182 8 7 0.000000191 0.000001144 -0.000000128 9 7 -0.000000037 0.000000131 0.000000016 10 7 -0.000000806 -0.000000787 -0.000000078 11 6 0.000000409 0.000001061 0.000000013 12 6 -0.000000222 0.000001515 -0.000000065 13 6 0.000000192 0.000001224 -0.000000021 14 6 0.000000535 0.000000774 0.000000023 15 6 -0.000000606 -0.000000045 -0.000000020 16 6 0.000000134 -0.000000769 -0.000000047 17 6 -0.000000649 -0.000001076 -0.000000114 18 6 -0.000001223 -0.000001330 -0.000000118 19 6 -0.000001318 -0.000000311 -0.000000214 20 6 -0.000000942 0.000000121 -0.000000127 21 6 -0.000000044 0.000000417 0.000000128 22 6 0.000000543 -0.000000029 0.000000013 23 6 0.000001126 -0.000000492 0.000000240 24 6 0.000000490 -0.000000307 0.000000037 25 6 0.000000232 -0.000000400 0.000000041 26 6 0.000000686 -0.000000630 0.000000125 27 6 0.000000395 -0.000000693 0.000000098 28 6 -0.000000336 -0.000000599 0.000000022 29 6 -0.000000766 -0.000000401 -0.000000079 30 6 -0.000000497 -0.000000259 -0.000000095 31 6 -0.000000521 -0.000000767 -0.000000061 32 1 0.000000893 0.000000668 0.000000090 33 1 -0.000000713 0.000001654 -0.000000180 34 1 0.000000485 -0.000000851 0.000000140 35 1 -0.000001543 -0.000001453 -0.000000146 36 1 -0.000000399 0.000000797 -0.000000083 37 1 0.000001533 -0.000000703 0.000000216 38 1 0.000001244 -0.000000683 0.000000151 39 1 0.000000768 -0.000000866 0.000000122 40 1 -0.000001312 -0.000000299 -0.000000159 41 1 -0.000000821 -0.000000120 -0.000000103 42 1 -0.000000347 0.000001490 -0.000000116 43 1 0.000000556 0.000001669 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000062 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= -3.64D-12 DEPred=-2.44D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-8.21195409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079917D-03 Quartic linear search produced a step of -0.43415. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 0.00000 -0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 -0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 -0.00000 0.00000 2.04469 R28 2.74534 -0.00000 -0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 0.00000 0.00000 2.51670 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 2.09498 A7 2.27942 -0.00000 -0.00000 0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 -0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 -0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 -0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 -0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 -0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 -0.00000 0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 -0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 -0.00000 -0.00000 -0.00000 2.01315 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.284805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669555 5.269930 7.278487 2 9 0 -1.115094 8.032197 3.889978 3 9 0 3.891404 9.710677 3.949311 4 8 0 3.114490 5.648250 4.846610 5 1 0 3.310395 5.419888 3.916274 6 7 0 5.280776 7.424237 0.936314 7 7 0 4.419055 6.009499 2.463435 8 7 0 4.982851 7.078438 3.075648 9 7 0 2.048242 7.513494 8.466226 10 7 0 -0.476366 9.384214 15.405892 11 6 0 4.621270 6.267861 1.183423 12 6 0 5.485258 7.908086 2.148356 13 6 0 4.947657 7.189130 4.523466 14 6 0 3.542157 6.942827 5.040570 15 6 0 2.431919 8.037997 4.930415 16 6 0 1.069214 7.566257 4.581814 17 6 0 0.118709 8.445173 4.213991 18 6 0 0.358903 9.865673 4.401151 19 6 0 1.646221 10.254505 4.347277 20 6 0 2.669007 9.406419 4.438401 21 6 0 3.080885 7.565701 6.292466 22 6 0 2.302069 6.892510 7.351520 23 6 0 1.021373 5.485237 8.851883 24 6 0 1.322216 6.728950 9.333536 25 6 0 0.937314 7.281651 10.646634 26 6 0 0.398988 6.469723 11.652096 27 6 0 0.031709 7.005747 12.875775 28 6 0 0.204925 8.373573 13.114540 29 6 0 0.748802 9.193461 12.120335 30 6 0 1.110791 8.647280 10.898938 31 6 0 -0.171912 8.933113 14.382038 32 1 0 4.280374 5.596806 0.408737 33 1 0 5.976165 8.836692 2.397675 34 1 0 0.844814 6.509514 4.642396 35 1 0 -0.460542 10.489143 4.752888 36 1 0 3.714607 8.343870 6.705534 37 1 0 0.453305 4.697134 9.323778 38 1 0 0.273884 5.404864 11.488625 39 1 0 -0.383091 6.370467 13.650084 40 1 0 0.883692 10.252686 12.308054 41 1 0 1.533053 9.275191 10.123553 42 1 0 5.318210 8.173772 4.796095 43 1 0 5.597746 6.424158 4.956779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183279 0.000000 3 F 5.978316 5.280703 0.000000 4 O 2.853943 4.948507 4.232264 0.000000 5 H 3.744238 5.139046 4.330073 0.977780 0.000000 6 N 7.609541 7.071131 4.029431 4.810129 4.096337 7 N 5.593875 6.062436 4.023053 2.740787 1.920289 8 N 5.649113 6.225569 2.980474 2.944914 2.500909 9 N 2.566653 5.587289 5.350456 4.209233 5.165102 10 N 9.358794 11.612588 12.265286 11.762233 12.730545 11 C 6.845311 6.583630 4.476139 4.009145 3.147368 12 C 6.916480 6.827392 3.005519 4.243581 3.747891 13 C 4.692486 6.153780 2.793479 2.416451 2.485865 14 C 3.363554 4.919407 2.995632 1.377117 1.907118 15 C 3.709021 3.696463 2.427039 2.486728 2.941886 16 C 3.592433 2.338148 3.600465 2.816385 3.173757 17 C 4.677439 1.340821 3.988080 4.147010 4.407703 18 C 5.578327 2.407405 3.564652 5.057505 5.358303 19 C 5.782606 3.573883 2.344135 4.860323 5.131156 20 C 5.116203 4.063087 1.351308 3.806432 4.071415 21 C 2.869608 4.857551 3.278451 2.401717 3.209903 22 C 1.743036 4.995814 4.695005 2.912522 3.871208 23 C 1.715247 5.972604 7.080016 4.522159 5.440968 24 C 2.544133 6.105019 6.669430 4.951027 5.917198 25 C 3.990941 7.101273 7.712389 6.406900 7.375325 26 C 4.709809 8.061280 9.057243 7.373154 8.331950 27 C 6.084836 9.116649 10.094337 8.707113 9.671473 28 C 6.770322 9.324780 9.968922 9.178868 10.147724 29 C 6.299632 8.518299 8.769783 8.430425 9.386598 30 C 4.982607 7.379593 7.560419 7.045542 8.000744 31 C 8.201850 10.572822 11.223053 10.607316 11.575898 32 H 7.356405 6.867404 5.441589 4.588752 3.643484 33 H 7.422332 7.291100 2.741834 4.934839 4.592061 34 H 3.027497 2.593440 4.473201 2.436167 2.791707 35 H 6.177066 2.685077 4.493459 6.018628 6.373165 36 H 3.736258 5.599152 3.081588 3.328980 4.061161 37 H 2.447565 6.565721 8.114249 5.294484 6.158445 38 H 4.437495 8.159140 9.405728 7.228045 8.158500 39 H 6.783936 9.927579 11.114554 9.500306 10.454305 40 H 7.123340 8.932508 8.899926 9.047122 9.983325 41 H 4.914789 6.885867 6.623649 6.595588 7.520148 42 H 5.282732 6.498345 2.261614 3.352193 3.519842 43 H 4.706724 6.984702 3.837682 2.603984 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626934 6.153010 0.000000 10 N 15.695697 14.242930 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320973 2.200158 1.341864 7.203073 14.611030 13 C 3.610250 2.432011 1.452469 4.904812 12.355793 14 C 4.483244 2.877790 2.440268 3.780550 11.381950 15 C 4.944242 3.761582 3.296690 3.595035 10.954728 16 C 5.571992 4.258222 4.221736 4.006238 11.083973 17 C 6.199388 5.243084 5.179157 4.761579 11.246980 18 C 6.495424 5.925340 5.559364 4.991138 11.046892 19 C 5.731935 5.409024 4.778864 4.963921 11.294058 20 C 4.797395 4.301421 3.553936 4.493539 11.409633 21 C 5.792055 4.344415 3.768662 2.407137 9.950656 22 C 7.092975 5.399510 5.050172 1.301007 8.877004 23 C 9.195568 7.254747 7.183069 2.305865 7.771761 24 C 9.309509 7.570093 7.258343 1.376535 6.867229 25 C 10.638435 8.983631 8.586471 2.458066 5.391642 26 C 11.814015 10.040131 9.743602 3.736210 4.832338 27 C 13.049083 11.342757 10.980053 4.875278 3.509521 28 C 13.227801 11.695887 11.193092 5.073892 2.595351 29 C 12.196363 10.810369 10.208175 4.226505 3.511739 30 C 10.869153 9.437171 8.868933 2.842951 4.834747 31 C 14.587529 13.102579 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182883 33 H 2.148062 3.228302 2.130206 7.348929 14.530955 34 H 5.852310 4.215814 4.461135 4.132541 11.218835 35 H 7.544708 7.008514 6.639018 5.379346 10.710164 36 H 6.048348 4.892948 4.047941 2.562486 9.713022 37 H 10.054409 8.032047 8.076294 3.348298 7.734670 38 H 11.853190 9.949978 9.785366 4.090178 5.634100 39 H 13.958144 12.179163 11.879110 5.838687 3.489160 40 H 12.516027 11.288044 10.588496 4.859937 3.492937 41 H 10.093405 8.813124 8.148607 2.473000 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149489 43 H 4.155090 2.788910 2.084426 5.108997 12.443502 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615559 1.517726 0.000000 15 C 4.686852 4.132748 2.686097 1.563380 0.000000 16 C 5.084485 5.053712 3.897172 2.591249 1.483586 17 C 5.847913 5.775392 4.999216 3.828874 2.455606 18 C 6.439394 5.931841 5.313709 4.368637 2.813880 19 C 5.895271 5.007908 4.508553 3.878458 2.422866 20 C 4.925115 3.926904 3.180543 2.682216 1.473387 21 C 5.491766 4.803320 2.599231 1.472408 1.580951 22 C 6.619236 6.183607 3.883942 2.623135 2.681557 23 C 8.507469 8.410335 6.087212 4.796356 4.887140 24 C 8.804584 8.387377 6.040891 4.837710 4.725730 25 C 10.205472 9.659034 7.320150 6.190958 5.956598 26 C 11.289886 10.874746 8.486772 7.335913 7.195366 27 C 12.582513 12.067847 9.693360 8.585898 8.363928 28 C 12.895336 12.180139 9.884481 8.852861 8.488347 29 C 11.965416 11.114251 8.908431 7.936703 7.474151 30 C 10.600770 9.810966 7.582505 6.567889 6.143279 31 C 14.292711 13.517293 11.244683 10.247856 9.844509 32 H 1.080122 3.133693 4.462259 4.879612 5.460930 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126842 5.450685 4.160450 2.760790 2.222188 35 H 7.509002 6.985555 6.339663 5.355437 3.795519 36 H 5.968715 4.908460 2.759576 2.182834 2.211311 37 H 9.279251 9.333673 7.032229 5.738468 5.863269 38 H 11.217919 10.984769 8.575616 7.390829 7.389224 39 H 13.433979 13.003520 10.601049 9.479393 9.313301 40 H 12.393777 11.396974 9.300591 8.416585 7.856934 41 H 9.925071 9.005147 6.882743 5.942486 5.413622 42 H 4.143625 2.666274 1.086811 2.174709 2.892603 43 H 3.900788 3.178355 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345839 0.000000 20 C 2.442560 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723979 4.034369 3.615479 2.644890 22 C 3.105663 4.125762 4.617388 4.556163 3.865312 23 C 4.750414 5.575488 6.279818 6.589979 6.129371 24 C 4.831559 5.532052 5.924140 6.115333 5.739776 25 C 6.072927 6.588080 6.783641 7.001593 6.786424 26 C 7.186132 7.701063 8.006891 8.321091 8.112618 27 C 8.377373 8.781003 8.950167 9.268029 9.160122 28 C 8.614301 8.901255 8.841563 9.081858 9.078208 29 C 7.718793 7.966633 7.758202 7.896303 7.921152 30 C 6.409087 6.761183 6.653650 6.767135 6.689011 31 C 9.972617 10.183896 10.038403 10.283390 10.352330 32 H 5.621819 6.317642 7.038503 6.644172 5.774759 33 H 5.519297 6.145087 6.051971 4.955760 3.927652 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375904 4.345896 3.672890 2.713333 37 H 5.576508 6.345839 7.138275 7.554667 7.138180 38 H 7.280674 7.885928 8.374864 8.740777 8.453089 39 H 9.261352 9.674506 9.915130 10.283291 10.167960 40 H 8.182060 8.328635 7.933744 7.997213 8.113873 41 H 5.817772 6.132881 5.871387 5.859797 5.799014 42 H 4.297553 5.239019 5.254830 4.244336 2.943746 43 H 4.685359 5.886942 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727408 6.625284 5.707725 4.232133 32 H 6.319303 7.334492 9.050981 9.470189 10.900884 33 H 5.016719 6.466792 8.799944 8.614406 9.790480 34 H 2.972924 3.099940 4.335908 4.720472 6.054388 35 H 4.843400 5.226918 6.636031 6.188668 6.854067 36 H 1.085254 2.125795 4.475724 3.903575 4.936996 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288762 4.841721 2.741825 2.737994 2.161346 39 H 8.219626 6.866916 5.077291 4.655015 3.405061 40 H 6.945130 6.153844 5.890045 4.632145 3.404444 41 H 4.471618 3.735335 4.030225 2.674308 2.145395 42 H 2.759439 4.155590 6.491567 6.216418 7.363215 43 H 3.069490 4.100685 6.082483 6.126096 7.404685 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926452 13.246256 13.629275 12.750272 11.375234 33 H 11.061273 12.185217 12.180842 11.044579 9.796898 34 H 7.023976 8.288300 8.698356 7.945587 6.617031 35 H 8.030791 8.851985 8.650763 7.577637 6.605715 36 H 6.242935 7.309322 7.307128 6.232004 4.945357 37 H 2.926787 4.257243 5.286565 5.303301 4.303146 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608558 9.725873 9.766378 8.692741 7.427737 43 H 8.476817 9.696881 9.971550 9.082831 7.770733 31 32 33 34 35 31 C 0.000000 32 H 15.040177 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088022 5.528108 6.065089 0.000000 35 H 9.758333 8.079783 7.050449 4.189703 0.000000 36 H 8.624439 6.893192 4.890314 3.982099 5.083983 37 H 6.627247 9.743399 9.777977 5.035210 7.434751 38 H 4.584661 11.783578 11.266713 6.958237 8.471093 39 H 2.673483 14.059862 13.158234 9.092058 9.804570 40 H 2.675254 13.221512 11.231826 8.530835 7.677460 41 H 4.599849 10.745042 8.923157 6.177841 5.855949 42 H 11.072864 5.192954 2.573866 4.775422 6.225495 43 H 11.332224 4.806731 3.537306 4.764083 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584397 2.284652 0.000000 39 H 8.301339 4.713440 2.456809 0.000000 40 H 6.560936 6.321019 4.954261 4.298536 0.000000 41 H 4.160456 4.771174 4.292826 4.954337 2.479759 42 H 2.499286 7.500282 8.826213 10.684094 8.967516 43 H 3.207749 6.965527 8.488078 10.552101 9.535259 41 42 43 41 H 0.000000 42 H 6.627394 0.000000 43 H 7.165590 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892532180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551697085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000003 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3037 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2494 1746. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001197 -0.000000216 0.000000141 2 9 -0.000000277 -0.000001885 0.000000031 3 9 -0.000001033 0.000000732 -0.000000207 4 8 0.000000965 0.000000408 0.000000168 5 1 0.000001083 0.000000382 0.000000084 6 7 -0.000000045 0.000001156 -0.000000016 7 7 0.000000776 0.000000811 0.000000039 8 7 0.000000178 0.000001229 0.000000065 9 7 0.000000092 0.000000055 -0.000000002 10 7 -0.000000780 -0.000000788 0.000000014 11 6 0.000000621 0.000000918 -0.000000025 12 6 -0.000000255 0.000001483 -0.000000131 13 6 0.000000101 0.000001269 0.000000012 14 6 0.000000342 0.000000635 -0.000000036 15 6 -0.000000363 -0.000000110 0.000000054 16 6 0.000000008 -0.000000713 -0.000000021 17 6 -0.000000422 -0.000001174 -0.000000031 18 6 -0.000001223 -0.000001086 -0.000000075 19 6 -0.000001629 -0.000000406 -0.000000188 20 6 -0.000000964 0.000000035 -0.000000068 21 6 -0.000000027 0.000000433 -0.000000108 22 6 0.000000391 0.000000095 0.000000078 23 6 0.000001095 -0.000000538 0.000000162 24 6 0.000000489 -0.000000232 0.000000048 25 6 0.000000215 -0.000000401 0.000000036 26 6 0.000000573 -0.000000622 0.000000189 27 6 0.000000379 -0.000000519 0.000000087 28 6 -0.000000329 -0.000000497 0.000000145 29 6 -0.000000770 -0.000000535 0.000000105 30 6 -0.000000446 -0.000000181 0.000000017 31 6 -0.000000454 -0.000000904 -0.000000491 32 1 0.000000959 0.000000660 0.000000126 33 1 -0.000000739 0.000001699 -0.000000146 34 1 0.000000515 -0.000000791 0.000000107 35 1 -0.000001476 -0.000001534 -0.000000153 36 1 -0.000000384 0.000000771 -0.000000068 37 1 0.000001522 -0.000000726 0.000000220 38 1 0.000001151 -0.000000670 0.000000138 39 1 0.000000715 -0.000000862 0.000000054 40 1 -0.000001222 -0.000000375 -0.000000166 41 1 -0.000000768 -0.000000137 -0.000000089 42 1 -0.000000337 0.000001479 -0.000000095 43 1 0.000000576 0.000001651 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000088 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= -6.73D-11 DEPred=-2.28D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.81039466D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42568 0.57432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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0.00000 0.00000 0.00000 -0.00184 D109 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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 0.000015 0.000004 NO Predicted change in Energy=-2.665997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669569 5.269926 7.278491 2 9 0 -1.115097 8.032186 3.889992 3 9 0 3.891396 9.710679 3.949307 4 8 0 3.114496 5.648250 4.846610 5 1 0 3.310400 5.419888 3.916274 6 7 0 5.280772 7.424241 0.936310 7 7 0 4.419057 6.009501 2.463433 8 7 0 4.982850 7.078442 3.075645 9 7 0 2.048244 7.513493 8.466226 10 7 0 -0.476372 9.384220 15.405887 11 6 0 4.621270 6.267862 1.183421 12 6 0 5.485254 7.908091 2.148351 13 6 0 4.947658 7.189135 4.523463 14 6 0 3.542159 6.942828 5.040569 15 6 0 2.431919 8.037996 4.930417 16 6 0 1.069214 7.566253 4.581821 17 6 0 0.118705 8.445165 4.214000 18 6 0 0.358896 9.865667 4.401157 19 6 0 1.646213 10.254501 4.347280 20 6 0 2.669002 9.406418 4.438402 21 6 0 3.080889 7.565701 6.292466 22 6 0 2.302076 6.892509 7.351521 23 6 0 1.021384 5.485233 8.851886 24 6 0 1.322220 6.728949 9.333537 25 6 0 0.937315 7.281651 10.646632 26 6 0 0.398963 6.469729 11.652086 27 6 0 0.031683 7.005755 12.875764 28 6 0 0.204922 8.373576 13.114537 29 6 0 0.748825 9.193458 12.120341 30 6 0 1.110814 8.647276 10.898944 31 6 0 -0.171916 8.933118 14.382033 32 1 0 4.280376 5.596806 0.408736 33 1 0 5.976159 8.836698 2.397669 34 1 0 0.844816 6.509508 4.642406 35 1 0 -0.460550 10.489134 4.752897 36 1 0 3.714611 8.343871 6.705533 37 1 0 0.453320 4.697128 9.323782 38 1 0 0.273839 5.404873 11.488609 39 1 0 -0.383138 6.370479 13.650065 40 1 0 0.883733 10.252679 12.308065 41 1 0 1.533095 9.275183 10.123566 42 1 0 5.318209 8.173779 4.796092 43 1 0 5.597750 6.424165 4.956776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183279 0.000000 3 F 5.978317 5.280703 0.000000 4 O 2.853942 4.948507 4.232264 0.000000 5 H 3.744238 5.139048 4.330073 0.977780 0.000000 6 N 7.609541 7.071137 4.029432 4.810130 4.096337 7 N 5.593875 6.062440 4.023054 2.740787 1.920289 8 N 5.649113 6.225572 2.980475 2.944914 2.500909 9 N 2.566653 5.587280 5.350457 4.209233 5.165102 10 N 9.358795 11.612571 12.265284 11.762232 12.730544 11 C 6.845312 6.583637 4.476140 4.009145 3.147368 12 C 6.916480 6.827396 3.005520 4.243581 3.747891 13 C 4.692484 6.153781 2.793480 2.416451 2.485865 14 C 3.363553 4.919407 2.995633 1.377117 1.907118 15 C 3.709021 3.696464 2.427039 2.486729 2.941888 16 C 3.592433 2.338148 3.600465 2.816386 3.173760 17 C 4.677439 1.340821 3.988080 4.147011 4.407705 18 C 5.578328 2.407405 3.564652 5.057506 5.358305 19 C 5.782607 3.573882 2.344135 4.860323 5.131157 20 C 5.116204 4.063087 1.351309 3.806433 4.071417 21 C 2.869608 4.857550 3.278452 2.401718 3.209903 22 C 1.743036 4.995810 4.695006 2.912522 3.871208 23 C 1.715247 5.972597 7.080017 4.522159 5.440967 24 C 2.544133 6.105008 6.669431 4.951027 5.917198 25 C 3.990942 7.101260 7.712389 6.406900 7.375325 26 C 4.709809 8.061251 9.057243 7.373157 8.331952 27 C 6.084837 9.116620 10.094337 8.707115 9.671474 28 C 6.770323 9.324765 9.968921 9.178869 10.147724 29 C 6.299633 8.518298 8.769781 8.430424 9.386597 30 C 4.982608 7.379596 7.560418 7.045540 8.000743 31 C 8.201851 10.572805 11.223051 10.607316 11.575898 32 H 7.356405 6.867411 5.441590 4.588753 3.643484 33 H 7.422331 7.291103 2.741835 4.934839 4.592061 34 H 3.027496 2.593440 4.473201 2.436167 2.791710 35 H 6.177068 2.685076 4.493459 6.018629 6.373167 36 H 3.736257 5.599152 3.081591 3.328980 4.061161 37 H 2.447565 6.565716 8.114249 5.294483 6.158444 38 H 4.437496 8.159099 9.405730 7.228050 8.158504 39 H 6.783936 9.927541 11.114553 9.500309 10.454307 40 H 7.123341 8.932518 8.899923 9.047120 9.983323 41 H 4.914790 6.885885 6.623648 6.595584 7.520145 42 H 5.282730 6.498345 2.261615 3.352193 3.519842 43 H 4.706722 6.984703 3.837684 2.603984 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626935 6.153011 0.000000 10 N 15.695696 14.242929 13.680444 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320973 2.200158 1.341864 7.203074 14.611029 13 C 3.610250 2.432011 1.452469 4.904813 12.355794 14 C 4.483244 2.877791 2.440268 3.780551 11.381950 15 C 4.944244 3.761584 3.296691 3.595032 10.954722 16 C 5.571996 4.258226 4.221738 4.006231 11.083963 17 C 6.199393 5.243088 5.179159 4.761572 11.246967 18 C 6.495428 5.925343 5.559366 4.991132 11.046879 19 C 5.731938 5.409027 4.778865 4.963917 11.294049 20 C 4.797397 4.301423 3.553938 4.493537 11.409627 21 C 5.792056 4.344415 3.768662 2.407138 9.950655 22 C 7.092975 5.399510 5.050172 1.301007 8.877004 23 C 9.195568 7.254747 7.183069 2.305865 7.771763 24 C 9.309510 7.570094 7.258344 1.376535 6.867229 25 C 10.638436 8.983632 8.586472 2.458066 5.391642 26 C 11.814017 10.040135 9.743608 3.736212 4.832338 27 C 13.049085 11.342760 10.980058 4.875279 3.509521 28 C 13.227800 11.695888 11.193092 5.073891 2.595351 29 C 12.196361 10.810367 10.208172 4.226503 3.511739 30 C 10.869151 9.437169 8.868929 2.842948 4.834747 31 C 14.587528 13.102579 12.563671 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182882 33 H 2.148062 3.228302 2.130206 7.348929 14.530955 34 H 5.852314 4.215818 4.461138 4.132533 11.218825 35 H 7.544712 7.008517 6.639021 5.379340 10.710149 36 H 6.048348 4.892948 4.047941 2.562488 9.713023 37 H 10.054408 8.032047 8.076293 3.348298 7.734672 38 H 11.853195 9.949985 9.785376 4.090182 5.634099 39 H 13.958147 12.179167 11.879116 5.838689 3.489160 40 H 12.516023 11.288040 10.588490 4.859933 3.492937 41 H 10.093401 8.813120 8.148599 2.472995 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149489 43 H 4.155090 2.788910 2.084426 5.108998 12.443504 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615560 1.517726 0.000000 15 C 4.686855 4.132749 2.686097 1.563380 0.000000 16 C 5.084491 5.053715 3.897172 2.591248 1.483586 17 C 5.847919 5.775396 4.999217 3.828874 2.455606 18 C 6.439399 5.931845 5.313710 4.368638 2.813880 19 C 5.895275 5.007910 4.508553 3.878459 2.422866 20 C 4.925118 3.926906 3.180543 2.682217 1.473387 21 C 5.491767 4.803321 2.599231 1.472408 1.580950 22 C 6.619237 6.183607 3.883942 2.623135 2.681556 23 C 8.507469 8.410335 6.087212 4.796355 4.887138 24 C 8.804585 8.387378 6.040892 4.837710 4.725727 25 C 10.205472 9.659035 7.320151 6.190958 5.956594 26 C 11.289888 10.874751 8.486780 7.335916 7.195360 27 C 12.582515 12.067851 9.693367 8.585900 8.363922 28 C 12.895336 12.180140 9.884483 8.852861 8.488342 29 C 11.965415 11.114247 8.908426 7.936700 7.474149 30 C 10.600769 9.810963 7.582500 6.567887 6.143277 31 C 14.292711 13.517293 11.244684 10.247856 9.844503 32 H 1.080122 3.133693 4.462259 4.879613 5.460934 33 H 3.147863 1.079564 2.879458 4.061529 4.428812 34 H 5.126848 5.450688 4.160451 2.760790 2.222188 35 H 7.509007 6.985558 6.339664 5.355438 3.795520 36 H 5.968716 4.908461 2.759574 2.182834 2.211311 37 H 9.279250 9.333672 7.032228 5.738467 5.863268 38 H 11.217923 10.984778 8.575630 7.390835 7.389217 39 H 13.433981 13.003526 10.601059 9.479397 9.313293 40 H 12.393775 11.396967 9.300582 8.416581 7.856933 41 H 9.925069 9.005140 6.882731 5.942480 5.413623 42 H 4.143625 2.666275 1.086811 2.174709 2.892602 43 H 3.900788 3.178355 1.093416 2.121670 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723979 4.034370 3.615480 2.644891 22 C 3.105659 4.125759 4.617387 4.556162 3.865312 23 C 4.750409 5.575483 6.279815 6.589977 6.129370 24 C 4.831552 5.532044 5.924134 6.115329 5.739774 25 C 6.072918 6.588069 6.783632 7.001587 6.786421 26 C 7.186115 7.701041 8.006870 8.321078 8.112612 27 C 8.377358 8.780981 8.950146 9.268015 9.160116 28 C 8.614291 8.901243 8.841551 9.081850 9.078203 29 C 7.718790 7.966632 7.758202 7.896302 7.921150 30 C 6.409087 6.761184 6.653653 6.767136 6.689010 31 C 9.972607 10.183882 10.038391 10.283381 10.352325 32 H 5.621825 6.317649 7.038508 6.644175 5.774762 33 H 5.519299 6.145089 6.051973 4.955762 3.927653 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326450 36 H 3.480369 4.375904 4.345898 3.672892 2.713336 37 H 5.576504 6.345835 7.138273 7.554665 7.138179 38 H 7.280653 7.885898 8.374836 8.740760 8.453082 39 H 9.261332 9.674477 9.915102 10.283274 10.167951 40 H 8.182062 8.328641 7.933752 7.997217 8.113873 41 H 5.817780 6.132895 5.871403 5.859807 5.799017 42 H 4.297553 5.239019 5.254830 4.244336 2.943746 43 H 4.685360 5.886942 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092570 4.721805 3.032781 2.509038 1.399992 27 C 7.276744 5.973673 4.413965 3.780143 2.421841 28 C 7.447449 6.309038 5.213380 4.271899 2.796292 29 C 6.484769 5.518024 4.950557 3.764155 2.421229 30 C 5.125489 4.133101 3.767885 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232133 32 H 6.319304 7.334492 9.050981 9.470190 10.900885 33 H 5.016719 6.466792 8.799944 8.614407 9.790481 34 H 2.972922 3.099936 4.335901 4.720464 6.054379 35 H 4.843400 5.226917 6.636028 6.188661 6.854057 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288768 4.841725 2.741823 2.737995 2.161347 39 H 8.219629 6.866917 5.077290 4.655016 3.405061 40 H 6.945126 6.153842 5.890048 4.632145 3.404444 41 H 4.471613 3.735331 4.030228 2.674308 2.145395 42 H 2.759438 4.155590 6.491567 6.216419 7.363216 43 H 3.069489 4.100685 6.082483 6.126098 7.404688 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926453 13.246256 13.629275 12.750272 11.375234 33 H 11.061279 12.185221 12.180842 11.044575 9.796894 34 H 7.023958 8.288283 8.698346 7.945584 6.617029 35 H 8.030766 8.851960 8.650750 7.577638 6.605720 36 H 6.242941 7.309327 7.307129 6.232000 4.945352 37 H 2.926785 4.257242 5.286568 5.303305 4.303150 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608567 9.725880 9.766379 8.692735 7.427730 43 H 8.476829 9.696892 9.971553 9.082825 7.770726 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088011 5.528115 6.065091 0.000000 35 H 9.758318 8.079788 7.050451 4.189703 0.000000 36 H 8.624439 6.893193 4.890314 3.982098 5.083986 37 H 6.627250 9.743399 9.777977 5.035204 7.434749 38 H 4.584660 11.783580 11.266724 6.958214 8.471060 39 H 2.673483 14.059862 13.158241 9.092037 9.804536 40 H 2.675253 13.221511 11.231818 8.530837 7.677472 41 H 4.599849 10.745042 8.923148 6.177848 5.855970 42 H 11.072865 5.192954 2.573867 4.775422 6.225495 43 H 11.332227 4.806731 3.537306 4.764083 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584408 2.284643 0.000000 39 H 8.301346 4.713438 2.456808 0.000000 40 H 6.560928 6.321025 4.954261 4.298536 0.000000 41 H 4.160445 4.771180 4.292827 4.954337 2.479759 42 H 2.499285 7.500281 8.826228 10.684105 8.967505 43 H 3.207746 6.965526 8.488099 10.552118 9.535247 41 42 43 41 H 0.000000 42 H 6.627380 0.000000 43 H 7.165574 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893802525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552967456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000023 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001157 -0.000000228 0.000000196 2 9 -0.000000289 -0.000001907 0.000000032 3 9 -0.000001148 0.000000625 -0.000000140 4 8 0.000000907 0.000000324 0.000000041 5 1 0.000001045 0.000000387 0.000000107 6 7 0.000000114 0.000001169 -0.000000066 7 7 0.000000770 0.000000824 0.000000123 8 7 0.000000213 0.000001181 -0.000000102 9 7 0.000000036 0.000000061 0.000000102 10 7 -0.000000781 -0.000000804 -0.000000073 11 6 0.000000405 0.000000969 0.000000077 12 6 -0.000000274 0.000001477 0.000000006 13 6 0.000000139 0.000001261 -0.000000044 14 6 0.000000508 0.000000845 -0.000000025 15 6 -0.000000479 -0.000000139 -0.000000056 16 6 0.000000029 -0.000000712 -0.000000030 17 6 -0.000000503 -0.000001188 -0.000000065 18 6 -0.000001221 -0.000001211 -0.000000135 19 6 -0.000001369 -0.000000349 -0.000000197 20 6 -0.000000884 0.000000108 -0.000000091 21 6 -0.000000055 0.000000419 0.000000128 22 6 0.000000462 0.000000039 -0.000000038 23 6 0.000001109 -0.000000412 0.000000188 24 6 0.000000477 -0.000000305 0.000000086 25 6 0.000000222 -0.000000392 0.000000045 26 6 0.000000688 -0.000000600 0.000000053 27 6 0.000000410 -0.000000734 0.000000082 28 6 -0.000000299 -0.000000622 -0.000000041 29 6 -0.000000743 -0.000000363 -0.000000119 30 6 -0.000000495 -0.000000328 -0.000000086 31 6 -0.000000584 -0.000000701 0.000000031 32 1 0.000000937 0.000000664 0.000000085 33 1 -0.000000722 0.000001681 -0.000000161 34 1 0.000000513 -0.000000823 0.000000101 35 1 -0.000001541 -0.000001468 -0.000000120 36 1 -0.000000379 0.000000817 -0.000000081 37 1 0.000001533 -0.000000722 0.000000220 38 1 0.000001236 -0.000000685 0.000000173 39 1 0.000000762 -0.000000888 0.000000146 40 1 -0.000001301 -0.000000293 -0.000000154 41 1 -0.000000831 -0.000000110 -0.000000105 42 1 -0.000000362 0.000001495 -0.000000104 43 1 0.000000587 0.000001641 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000046 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= 5.50D-11 DEPred=-2.67D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.33903957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -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 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.576753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669544 5.269931 7.278487 2 9 0 -1.115085 8.032201 3.889953 3 9 0 3.891416 9.710674 3.949329 4 8 0 3.114484 5.648249 4.846610 5 1 0 3.310387 5.419889 3.916273 6 7 0 5.280776 7.424243 0.936318 7 7 0 4.419047 6.009504 2.463434 8 7 0 4.982849 7.078437 3.075651 9 7 0 2.048240 7.513492 8.466229 10 7 0 -0.476358 9.384212 15.405898 11 6 0 4.621263 6.267869 1.183423 12 6 0 5.485260 7.908086 2.148362 13 6 0 4.947656 7.189123 4.523469 14 6 0 3.542155 6.942825 5.040572 15 6 0 2.431919 8.037996 4.930416 16 6 0 1.069216 7.566259 4.581807 17 6 0 0.118715 8.445176 4.213973 18 6 0 0.358911 9.865676 4.401131 19 6 0 1.646230 10.254507 4.347268 20 6 0 2.669014 9.406418 4.438404 21 6 0 3.080882 7.565698 6.292468 22 6 0 2.302065 6.892509 7.351521 23 6 0 1.021364 5.485239 8.851884 24 6 0 1.322212 6.728950 9.333538 25 6 0 0.937313 7.281651 10.646636 26 6 0 0.399009 6.469718 11.652107 27 6 0 0.031731 7.005742 12.875786 28 6 0 0.204928 8.373571 13.114544 29 6 0 0.748784 9.193464 12.120331 30 6 0 1.110771 8.647283 10.898933 31 6 0 -0.171906 8.933112 14.382043 32 1 0 4.280363 5.596820 0.408735 33 1 0 5.976173 8.836688 2.397685 34 1 0 0.844812 6.509516 4.642392 35 1 0 -0.460536 10.489148 4.752860 36 1 0 3.714604 8.343867 6.705537 37 1 0 0.453291 4.697139 9.323779 38 1 0 0.273922 5.404857 11.488641 39 1 0 -0.383052 6.370459 13.650102 40 1 0 0.883660 10.252692 12.308044 41 1 0 1.533017 9.275198 10.123542 42 1 0 5.318214 8.173763 4.796103 43 1 0 5.597742 6.424146 4.956780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183287 0.000000 3 F 5.978312 5.280706 0.000000 4 O 2.853945 4.948503 4.232262 0.000000 5 H 3.744241 5.139034 4.330072 0.977780 0.000000 6 N 7.609544 7.071111 4.029432 4.810131 4.096339 7 N 5.593878 6.062415 4.023051 2.740787 1.920290 8 N 5.649116 6.225557 2.980472 2.944914 2.500911 9 N 2.566653 5.587306 5.350448 4.209234 5.165103 10 N 9.358793 11.612618 12.265276 11.762233 12.730545 11 C 6.845314 6.583605 4.476138 4.009145 3.147369 12 C 6.916483 6.827379 3.005519 4.243582 3.747894 13 C 4.692488 6.153776 2.793475 2.416451 2.485866 14 C 3.363556 4.919405 2.995628 1.377117 1.907118 15 C 3.709022 3.696463 2.427038 2.486727 2.941883 16 C 3.592437 2.338147 3.600467 2.816382 3.173750 17 C 4.677446 1.340821 3.988082 4.147007 4.407692 18 C 5.578334 2.407405 3.564652 5.057502 5.358294 19 C 5.782611 3.573884 2.344135 4.860322 5.131150 20 C 5.116204 4.063087 1.351309 3.806431 4.071412 21 C 2.869609 4.857555 3.278444 2.401717 3.209902 22 C 1.743036 4.995825 4.694998 2.912523 3.871208 23 C 1.715247 5.972620 7.080011 4.522162 5.440970 24 C 2.544132 6.105039 6.669423 4.951028 5.917199 25 C 3.990941 7.101298 7.712380 6.406901 7.375326 26 C 4.709808 8.061319 9.057235 7.373154 8.331950 27 C 6.084836 9.116688 10.094329 8.707114 9.671473 28 C 6.770321 9.324808 9.968913 9.178869 10.147725 29 C 6.299632 8.518313 8.769773 8.430427 9.386599 30 C 4.982606 7.379604 7.560409 7.045544 8.000745 31 C 8.201849 10.572851 11.223044 10.607316 11.575899 32 H 7.356408 6.867374 5.441589 4.588753 3.643485 33 H 7.422334 7.291091 2.741835 4.934840 4.592063 34 H 3.027499 2.593440 4.473203 2.436165 2.791701 35 H 6.177076 2.685076 4.493459 6.018627 6.373156 36 H 3.736258 5.599156 3.081576 3.328980 4.061161 37 H 2.447566 6.565737 8.114244 5.294488 6.158448 38 H 4.437495 8.159187 9.405720 7.228043 8.158499 39 H 6.783936 9.927626 11.114545 9.500306 10.454305 40 H 7.123339 8.932514 8.899916 9.047125 9.983326 41 H 4.914788 6.885864 6.623639 6.595590 7.520149 42 H 5.282733 6.498345 2.261609 3.352193 3.519843 43 H 4.706727 6.984698 3.837678 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153009 0.000000 10 N 15.695694 14.242929 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203072 14.611026 13 C 3.610250 2.432011 1.452469 4.904812 12.355792 14 C 4.483243 2.877789 2.440267 3.780551 11.381950 15 C 4.944238 3.761576 3.296687 3.595037 10.954730 16 C 5.571983 4.258211 4.221730 4.006246 11.083984 17 C 6.199370 5.243066 5.179146 4.761594 11.247003 18 C 6.495404 5.925322 5.559353 4.991154 11.046917 19 C 5.731919 5.409011 4.778855 4.963931 11.294073 20 C 4.797388 4.301413 3.553931 4.493540 11.409635 21 C 5.792054 4.344413 3.768662 2.407137 9.950656 22 C 7.092975 5.399510 5.050172 1.301007 8.877004 23 C 9.195570 7.254750 7.183071 2.305865 7.771760 24 C 9.309509 7.570093 7.258343 1.376535 6.867228 25 C 10.638434 8.983631 8.586470 2.458066 5.391642 26 C 11.814013 10.040130 9.743599 3.736208 4.832338 27 C 13.049081 11.342756 10.980050 4.875276 3.509521 28 C 13.227798 11.695887 11.193091 5.073892 2.595351 29 C 12.196361 10.810369 10.208177 4.226506 3.511739 30 C 10.869152 9.437172 8.868935 2.842953 4.834747 31 C 14.587527 13.102578 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182881 33 H 2.148062 3.228303 2.130206 7.348927 14.530951 34 H 5.852306 4.215807 4.461132 4.132545 11.218842 35 H 7.544686 7.008496 6.639007 5.379367 10.710199 36 H 6.048345 4.892946 4.047941 2.562485 9.713021 37 H 10.054412 8.032051 8.076297 3.348298 7.734667 38 H 11.853186 9.949976 9.785360 4.090174 5.634101 39 H 13.958141 12.179161 11.879105 5.838686 3.489160 40 H 12.516026 11.288044 10.588499 4.859939 3.492936 41 H 10.093404 8.813125 8.148611 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959688 12.149486 43 H 4.155090 2.788910 2.084426 5.108999 12.443502 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686846 4.132746 2.686098 1.563380 0.000000 16 C 5.084473 5.053706 3.897170 2.591248 1.483585 17 C 5.847891 5.775380 4.999213 3.828872 2.455605 18 C 6.439371 5.931828 5.313707 4.368636 2.813880 19 C 5.895253 5.007897 4.508551 3.878458 2.422868 20 C 4.925106 3.926899 3.180542 2.682214 1.473387 21 C 5.491764 4.803320 2.599233 1.472408 1.580951 22 C 6.619236 6.183607 3.883943 2.623135 2.681558 23 C 8.507472 8.410337 6.087213 4.796357 4.887142 24 C 8.804584 8.387376 6.040891 4.837710 4.725732 25 C 10.205471 9.659033 7.320149 6.190958 5.956600 26 C 11.289885 10.874742 8.486767 7.335911 7.195370 27 C 12.582512 12.067843 9.693356 8.585896 8.363933 28 C 12.895334 12.180137 9.884481 8.852861 8.488349 29 C 11.965414 11.114250 8.908435 7.936704 7.474151 30 C 10.600768 9.810966 7.582510 6.567891 6.143278 31 C 14.292709 13.517291 11.244682 10.247856 9.844511 32 H 1.080122 3.133693 4.462259 4.879611 5.460924 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126835 5.450683 4.160449 2.760790 2.222187 35 H 7.508978 6.985541 6.339663 5.355438 3.795519 36 H 5.968712 4.908459 2.759577 2.182834 2.211310 37 H 9.279255 9.333675 7.032231 5.738470 5.863270 38 H 11.217918 10.984763 8.575606 7.390824 7.389229 39 H 13.433978 13.003515 10.601041 9.479391 9.313306 40 H 12.393775 11.396975 9.300598 8.416588 7.856932 41 H 9.925070 9.005149 6.882752 5.942489 5.413618 42 H 4.143624 2.666274 1.086811 2.174709 2.892606 43 H 3.900788 3.178354 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723984 4.034375 3.615484 2.644890 22 C 3.105668 4.125772 4.617399 4.556170 3.865313 23 C 4.750421 5.575502 6.279831 6.589988 6.129372 24 C 4.831567 5.532068 5.924157 6.115343 5.739777 25 C 6.072936 6.588099 6.783662 7.001605 6.786425 26 C 7.186148 7.701093 8.006921 8.321109 8.112622 27 C 8.377389 8.781033 8.950198 9.268047 9.160127 28 C 8.614311 8.901277 8.841587 9.081872 9.078210 29 C 7.718796 7.966644 7.758216 7.896311 7.921151 30 C 6.409089 6.761191 6.653661 6.767141 6.689009 31 C 9.972627 10.183918 10.038428 10.283405 10.352333 32 H 5.621805 6.317617 7.038476 6.644152 5.774749 33 H 5.519294 6.145079 6.051962 4.955753 3.927649 34 H 1.082004 2.111288 3.399722 3.841136 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375908 4.345902 3.672894 2.713331 37 H 5.576515 6.345852 7.138287 7.554674 7.138181 38 H 7.280695 7.885964 8.374899 8.740798 8.453094 39 H 9.261371 9.674541 9.915166 10.283313 10.167966 40 H 8.182059 8.328639 7.933752 7.997216 8.113871 41 H 5.817767 6.132878 5.871386 5.859796 5.799008 42 H 4.297554 5.239020 5.254832 4.244339 2.943748 43 H 4.685357 5.886939 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721802 3.032783 2.509037 1.399992 27 C 7.276740 5.973671 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484773 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825626 7.727408 6.625283 5.707724 4.232133 32 H 6.319300 7.334491 9.050984 9.470190 10.900884 33 H 5.016719 6.466792 8.799945 8.614405 9.790478 34 H 2.972924 3.099943 4.335912 4.720478 6.054395 35 H 4.843408 5.226932 6.636048 6.188691 6.854095 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482444 1.080043 2.209836 2.943456 38 H 6.288758 4.841718 2.741827 2.737993 2.161346 39 H 8.219623 6.866914 5.077291 4.655015 3.405061 40 H 6.945133 6.153846 5.890043 4.632145 3.404443 41 H 4.471622 3.735337 4.030222 2.674308 2.145395 42 H 2.759440 4.155590 6.491567 6.216416 7.363213 43 H 3.069493 4.100687 6.082485 6.126098 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926453 13.246257 13.629275 12.750270 11.375232 33 H 11.061267 12.185211 12.180838 11.044579 9.796899 34 H 7.023989 8.288312 8.698363 7.945588 6.617030 35 H 8.030831 8.852027 8.650796 7.577657 6.605732 36 H 6.242929 7.309317 7.307126 6.232006 4.945360 37 H 2.926789 4.257243 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725865 9.766375 8.692744 7.427741 43 H 8.476810 9.696876 9.971551 9.082840 7.770742 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088029 5.528100 6.065089 0.000000 35 H 9.758367 8.079754 7.050439 4.189702 0.000000 36 H 8.624437 6.893190 4.890312 3.982099 5.083992 37 H 6.627245 9.743404 9.777979 5.035214 7.434767 38 H 4.584661 11.783580 11.266704 6.958255 8.471139 39 H 2.673483 14.059864 13.158226 9.092074 9.804618 40 H 2.675253 13.221509 11.231829 8.530831 7.677472 41 H 4.599849 10.745039 8.923161 6.177833 5.855951 42 H 11.072862 5.192954 2.573867 4.775423 6.225498 43 H 11.332225 4.806731 3.537306 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284659 0.000000 39 H 8.301332 4.713442 2.456810 0.000000 40 H 6.560941 6.321014 4.954261 4.298536 0.000000 41 H 4.160464 4.771169 4.292826 4.954337 2.479760 42 H 2.499287 7.500283 8.826199 10.684083 8.967523 43 H 3.207753 6.965530 8.488064 10.552091 9.535272 41 42 43 41 H 0.000000 42 H 6.627404 0.000000 43 H 7.165607 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891124403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550289287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000038 0.000029 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1677. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001247 -0.000000204 0.000000119 2 9 -0.000000280 -0.000001856 0.000000006 3 9 -0.000001107 0.000000778 -0.000000185 4 8 0.000001026 0.000000438 0.000000259 5 1 0.000001108 0.000000406 0.000000088 6 7 -0.000000181 0.000001247 -0.000000019 7 7 0.000000704 0.000000952 -0.000000003 8 7 0.000000195 0.000001233 0.000000131 9 7 0.000000113 0.000000050 -0.000000080 10 7 -0.000000781 -0.000000823 -0.000000073 11 6 0.000000759 0.000000825 -0.000000043 12 6 -0.000000183 0.000001327 -0.000000151 13 6 0.000000165 0.000001328 -0.000000002 14 6 0.000000151 0.000000234 0.000000018 15 6 -0.000000056 0.000000254 0.000000073 16 6 -0.000000025 -0.000000769 0.000000106 17 6 -0.000000472 -0.000001287 0.000000027 18 6 -0.000001140 -0.000000896 -0.000000114 19 6 -0.000001525 -0.000000608 -0.000000138 20 6 -0.000001148 0.000000088 -0.000000153 21 6 -0.000000006 0.000000485 -0.000000285 22 6 0.000000294 0.000000129 0.000000123 23 6 0.000001125 -0.000000546 0.000000141 24 6 0.000000464 -0.000000270 0.000000072 25 6 0.000000222 -0.000000418 0.000000030 26 6 0.000000644 -0.000000611 0.000000175 27 6 0.000000422 -0.000000766 0.000000017 28 6 -0.000000308 -0.000000548 0.000000047 29 6 -0.000000743 -0.000000421 -0.000000082 30 6 -0.000000472 -0.000000199 -0.000000015 31 6 -0.000000552 -0.000000727 -0.000000120 32 1 0.000000890 0.000000688 0.000000111 33 1 -0.000000704 0.000001669 -0.000000134 34 1 0.000000513 -0.000000805 0.000000094 35 1 -0.000001538 -0.000001532 -0.000000185 36 1 -0.000000420 0.000000746 -0.000000066 37 1 0.000001545 -0.000000723 0.000000208 38 1 0.000001178 -0.000000655 0.000000186 39 1 0.000000731 -0.000000873 0.000000109 40 1 -0.000001274 -0.000000320 -0.000000153 41 1 -0.000000815 -0.000000122 -0.000000087 42 1 -0.000000306 0.000001453 -0.000000083 43 1 0.000000543 0.000001646 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001856 RMS 0.000000684 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 0.000000048 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= -4.87D-11 DEPred=-1.58D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.51882728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01314 0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 0.00000 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2.10078 A63 2.07418 -0.00000 0.00000 -0.00000 -0.00000 2.07418 A64 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A65 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A66 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A68 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A69 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A70 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A73 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 0.00000 0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A76 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.00923 0.00000 0.00000 -0.00000 -0.00000 0.00923 D2 3.13708 0.00000 0.00000 -0.00000 -0.00000 3.13708 D3 -0.01017 -0.00000 0.00000 0.00000 0.00000 -0.01017 D4 3.12033 -0.00000 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1.24047 D78 -1.91562 0.00000 0.00000 0.00001 0.00001 -1.91560 D79 -2.70083 0.00000 0.00000 0.00001 0.00001 -2.70081 D80 0.42629 0.00000 0.00000 0.00001 0.00001 0.42630 D81 0.00954 -0.00000 0.00000 -0.00000 -0.00000 0.00953 D82 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D83 -3.11980 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D85 -2.95311 -0.00000 0.00000 -0.00003 -0.00003 -2.95314 D86 0.18920 -0.00000 0.00000 -0.00002 -0.00002 0.18918 D87 0.19995 -0.00000 0.00000 -0.00003 -0.00003 0.19993 D88 -2.94092 -0.00000 0.00000 -0.00003 -0.00003 -2.94094 D89 -3.13175 0.00000 0.00000 -0.00000 -0.00000 -3.13175 D90 0.02304 -0.00000 0.00000 -0.00000 -0.00000 0.02304 D91 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000016 0.000004 NO Predicted change in Energy=-4.641134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669572 5.269922 7.278496 2 9 0 -1.115087 8.032195 3.889976 3 9 0 3.891412 9.710675 3.949325 4 8 0 3.114490 5.648248 4.846611 5 1 0 3.310389 5.419889 3.916273 6 7 0 5.280764 7.424247 0.936311 7 7 0 4.419039 6.009508 2.463429 8 7 0 4.982846 7.078439 3.075645 9 7 0 2.048246 7.513492 8.466229 10 7 0 -0.476382 9.384221 15.405885 11 6 0 4.621250 6.267875 1.183417 12 6 0 5.485255 7.908088 2.148355 13 6 0 4.947658 7.189124 4.523464 14 6 0 3.542159 6.942824 5.040572 15 6 0 2.431922 8.037996 4.930421 16 6 0 1.069217 7.566257 4.581821 17 6 0 0.118714 8.445172 4.213990 18 6 0 0.358909 9.865672 4.401143 19 6 0 1.646227 10.254504 4.347274 20 6 0 2.669012 9.406418 4.438407 21 6 0 3.080892 7.565697 6.292469 22 6 0 2.302078 6.892506 7.351524 23 6 0 1.021387 5.485231 8.851891 24 6 0 1.322222 6.728947 9.333540 25 6 0 0.937315 7.281650 10.646635 26 6 0 0.398988 6.469723 11.652098 27 6 0 0.031704 7.005750 12.875774 28 6 0 0.204917 8.373576 13.114537 29 6 0 0.748796 9.193462 12.120332 30 6 0 1.110789 8.647280 10.898937 31 6 0 -0.171923 8.933118 14.382032 32 1 0 4.280345 5.596828 0.408729 33 1 0 5.976172 8.836689 2.397676 34 1 0 0.844815 6.509514 4.642410 35 1 0 -0.460538 10.489144 4.752873 36 1 0 3.714616 8.343865 6.705536 37 1 0 0.453322 4.697126 9.323787 38 1 0 0.273886 5.404864 11.488628 39 1 0 -0.383098 6.370470 13.650083 40 1 0 0.883684 10.252688 12.308049 41 1 0 1.533052 9.275190 10.123552 42 1 0 5.318217 8.173764 4.796097 43 1 0 5.597746 6.424147 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978314 5.280706 0.000000 4 O 2.853942 4.948502 4.232262 0.000000 5 H 3.744238 5.139034 4.330072 0.977780 0.000000 6 N 7.609542 7.071114 4.029429 4.810132 4.096340 7 N 5.593874 6.062413 4.023047 2.740787 1.920289 8 N 5.649113 6.225558 2.980471 2.944915 2.500911 9 N 2.566653 5.587290 5.350449 4.209233 5.165102 10 N 9.358794 11.612583 12.265275 11.762233 12.730544 11 C 6.845312 6.583605 4.476134 4.009146 3.147369 12 C 6.916481 6.827384 3.005520 4.243583 3.747895 13 C 4.692482 6.153776 2.793476 2.416450 2.485865 14 C 3.363553 4.919405 2.995629 1.377117 1.907118 15 C 3.709025 3.696463 2.427038 2.486729 2.941884 16 C 3.592441 2.338148 3.600467 2.816383 3.173752 17 C 4.677453 1.340821 3.988082 4.147007 4.407693 18 C 5.578343 2.407405 3.564652 5.057503 5.358295 19 C 5.782618 3.573883 2.344135 4.860322 5.131150 20 C 5.116208 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857554 3.278445 2.401717 3.209902 22 C 1.743036 4.995820 4.695000 2.912522 3.871207 23 C 1.715247 5.972616 7.080012 4.522159 5.440967 24 C 2.544133 6.105024 6.669424 4.951027 5.917197 25 C 3.990941 7.101275 7.712381 6.406900 7.375324 26 C 4.709809 8.061282 9.057235 7.373156 8.331950 27 C 6.084836 9.116649 10.094329 8.707114 9.671473 28 C 6.770322 9.324778 9.968912 9.178869 10.147723 29 C 6.299633 8.518296 8.769772 8.430425 9.386597 30 C 4.982607 7.379592 7.560409 7.045542 8.000743 31 C 8.201850 10.572817 11.223043 10.607316 11.575898 32 H 7.356405 6.867371 5.441583 4.588753 3.643485 33 H 7.422333 7.291099 2.741840 4.934842 4.592064 34 H 3.027501 2.593440 4.473204 2.436165 2.791704 35 H 6.177088 2.685075 4.493459 6.018628 6.373157 36 H 3.736256 5.599156 3.081579 3.328980 4.061161 37 H 2.447565 6.565736 8.114246 5.294483 6.158444 38 H 4.437495 8.159144 9.405722 7.228047 8.158502 39 H 6.783936 9.927579 11.114545 9.500308 10.454306 40 H 7.123340 8.932504 8.899914 9.047122 9.983323 41 H 4.914789 6.885866 6.623639 6.595587 7.520145 42 H 5.282728 6.498346 2.261612 3.352193 3.519842 43 H 4.706718 6.984697 3.837679 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153011 0.000000 10 N 15.695694 14.242928 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426472 12 C 1.320973 2.200158 1.341864 7.203074 14.611030 13 C 3.610250 2.432011 1.452469 4.904814 12.355798 14 C 4.483244 2.877788 2.440268 3.780551 11.381951 15 C 4.944239 3.761575 3.296688 3.595031 10.954720 16 C 5.571987 4.258210 4.221732 4.006233 11.083963 17 C 6.199373 5.243063 5.179147 4.761581 11.246976 18 C 6.495404 5.925318 5.559353 4.991146 11.046894 19 C 5.731918 5.409006 4.778855 4.963926 11.294058 20 C 4.797387 4.301409 3.553931 4.493537 11.409627 21 C 5.792053 4.344412 3.768661 2.407138 9.950656 22 C 7.092974 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771761 24 C 9.309509 7.570092 7.258344 1.376535 6.867229 25 C 10.638434 8.983630 8.586472 2.458066 5.391642 26 C 11.814015 10.040131 9.743604 3.736210 4.832338 27 C 13.049083 11.342757 10.980055 4.875278 3.509521 28 C 13.227798 11.695886 11.193093 5.073892 2.595351 29 C 12.196359 10.810366 10.208176 4.226505 3.511739 30 C 10.869150 9.437168 8.868933 2.842951 4.834747 31 C 14.587526 13.102578 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182876 33 H 2.148062 3.228302 2.130206 7.348931 14.530958 34 H 5.852312 4.215808 4.461135 4.132530 11.218819 35 H 7.544686 7.008492 6.639008 5.379360 10.710172 36 H 6.048345 4.892945 4.047940 2.562488 9.713026 37 H 10.054409 8.032047 8.076294 3.348298 7.734670 38 H 11.853191 9.949980 9.785369 4.090179 5.634100 39 H 13.958144 12.179164 11.879112 5.838688 3.489160 40 H 12.516022 11.288040 10.588496 4.859936 3.492936 41 H 10.093400 8.813120 8.148606 2.473000 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149493 43 H 4.155090 2.788912 2.084426 5.109004 12.443514 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615561 1.517726 0.000000 15 C 4.686846 4.132749 2.686098 1.563381 0.000000 16 C 5.084474 5.053711 3.897171 2.591247 1.483585 17 C 5.847890 5.775385 4.999213 3.828872 2.455606 18 C 6.439368 5.931831 5.313708 4.368638 2.813880 19 C 5.895249 5.007899 4.508552 3.878459 2.422867 20 C 4.925103 3.926901 3.180543 2.682216 1.473386 21 C 5.491763 4.803320 2.599232 1.472408 1.580950 22 C 6.619234 6.183608 3.883942 2.623135 2.681557 23 C 8.507469 8.410336 6.087211 4.796355 4.887141 24 C 8.804582 8.387378 6.040893 4.837710 4.725727 25 C 10.205469 9.659035 7.320153 6.190958 5.956594 26 C 11.289885 10.874748 8.486776 7.335913 7.195362 27 C 12.582512 12.067849 9.693365 8.585898 8.363923 28 C 12.895332 12.180140 9.884486 8.852861 8.488340 29 C 11.965411 11.114250 8.908435 7.936703 7.474144 30 C 10.600765 9.810966 7.582509 6.567889 6.143273 31 C 14.292707 13.517294 11.244688 10.247857 9.844502 32 H 1.080122 3.133693 4.462259 4.879610 5.460922 33 H 3.147863 1.079564 2.879458 4.061531 4.428816 34 H 5.126839 5.450689 4.160450 2.760789 2.222188 35 H 7.508974 6.985544 6.339664 5.355440 3.795521 36 H 5.968711 4.908459 2.759576 2.182834 2.211310 37 H 9.279251 9.333674 7.032227 5.738467 5.863270 38 H 11.217920 10.984772 8.575620 7.390830 7.389221 39 H 13.433978 13.003522 10.601054 9.479394 9.313296 40 H 12.393771 11.396973 9.300595 8.416585 7.856926 41 H 9.925065 9.005146 6.882746 5.942485 5.413615 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034377 3.615486 2.644891 22 C 3.105663 4.125769 4.617399 4.556171 3.865313 23 C 4.750416 5.575499 6.279833 6.589990 6.129373 24 C 4.831556 5.532057 5.924151 6.115340 5.739775 25 C 6.072921 6.588081 6.783649 7.001598 6.786421 26 C 7.186126 7.701065 8.006899 8.321096 8.112615 27 C 8.377366 8.781003 8.950173 9.268032 9.160119 28 C 8.614292 8.901253 8.841567 9.081860 9.078203 29 C 7.718783 7.966630 7.758206 7.896305 7.921146 30 C 6.409079 6.761182 6.653656 6.767138 6.689006 31 C 9.972607 10.183892 10.038406 10.283390 10.352325 32 H 5.621805 6.317614 7.038470 6.644145 5.774744 33 H 5.519301 6.145087 6.051969 4.955759 3.927655 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345906 3.672898 2.713334 37 H 5.576512 6.345852 7.138292 7.554678 7.138183 38 H 7.280671 7.885932 8.374873 8.740783 8.453088 39 H 9.261345 9.674506 9.915136 10.283295 10.167956 40 H 8.182049 8.328630 7.933746 7.997213 8.113867 41 H 5.817764 6.132879 5.871393 5.859800 5.799009 42 H 4.297555 5.239021 5.254834 4.244341 2.943750 43 H 4.685357 5.886939 6.292712 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721803 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319298 7.334489 9.050980 9.470186 10.900880 33 H 5.016720 6.466794 8.799946 8.614408 9.790482 34 H 2.972921 3.099935 4.335904 4.720463 6.054376 35 H 4.843410 5.226934 6.636053 6.188685 6.854082 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288763 4.841722 2.741825 2.737994 2.161346 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945130 6.153844 5.890046 4.632145 3.404443 41 H 4.471618 3.735334 4.030225 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216419 7.363217 43 H 3.069492 4.100687 6.082482 6.126101 7.404693 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926450 13.246253 13.629270 12.750265 11.375227 33 H 11.061276 12.185219 12.180844 11.044581 9.796900 34 H 7.023964 8.288286 8.698341 7.945572 6.617017 35 H 8.030805 8.851998 8.650774 7.577647 6.605727 36 H 6.242937 7.309325 7.307131 6.232007 4.945360 37 H 2.926787 4.257242 5.286565 5.303301 4.303147 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608561 9.725876 9.766382 8.692745 7.427740 43 H 8.476825 9.696891 9.971561 9.082842 7.770742 31 32 33 34 35 31 C 0.000000 32 H 15.040171 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088006 5.528102 6.065096 0.000000 35 H 9.758342 8.079747 7.050446 4.189702 0.000000 36 H 8.624442 6.893188 4.890314 3.982096 5.083997 37 H 6.627247 9.743399 9.777978 5.035207 7.434775 38 H 4.584661 11.783579 11.266716 6.958227 8.471109 39 H 2.673483 14.059860 13.158237 9.092045 9.804582 40 H 2.675253 13.221503 11.231828 8.530819 7.677469 41 H 4.599849 10.745034 8.923158 6.177827 5.855961 42 H 11.072869 5.192954 2.573867 4.775424 6.225501 43 H 11.332236 4.806733 3.537305 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584400 2.284650 0.000000 39 H 8.301342 4.713439 2.456809 0.000000 40 H 6.560939 6.321020 4.954261 4.298536 0.000000 41 H 4.160459 4.771175 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826215 10.684097 8.967521 43 H 3.207752 6.965525 8.488085 10.552111 9.535271 41 42 43 41 H 0.000000 42 H 6.627397 0.000000 43 H 7.165599 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894883946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9554048795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000030 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2832. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2500 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001163 -0.000000259 0.000000112 2 9 -0.000000271 -0.000001900 0.000000041 3 9 -0.000001091 0.000000700 -0.000000175 4 8 0.000000959 0.000000326 0.000000142 5 1 0.000001060 0.000000397 0.000000044 6 7 0.000000016 0.000001182 0.000000061 7 7 0.000000697 0.000000718 0.000000030 8 7 0.000000198 0.000001258 -0.000000034 9 7 0.000000057 -0.000000079 0.000000098 10 7 -0.000000768 -0.000000814 -0.000000068 11 6 0.000000573 0.000000976 0.000000061 12 6 -0.000000252 0.000001469 -0.000000201 13 6 0.000000142 0.000001253 0.000000007 14 6 0.000000387 0.000000710 -0.000000029 15 6 -0.000000343 -0.000000204 0.000000017 16 6 -0.000000161 -0.000000642 -0.000000046 17 6 -0.000000360 -0.000001164 -0.000000038 18 6 -0.000001335 -0.000001233 -0.000000096 19 6 -0.000001520 -0.000000290 -0.000000162 20 6 -0.000000818 0.000000094 -0.000000124 21 6 -0.000000049 0.000000414 0.000000019 22 6 0.000000337 0.000000129 0.000000099 23 6 0.000001104 -0.000000360 0.000000157 24 6 0.000000547 -0.000000195 0.000000064 25 6 0.000000236 -0.000000357 0.000000013 26 6 0.000000691 -0.000000565 0.000000037 27 6 0.000000430 -0.000000747 0.000000105 28 6 -0.000000271 -0.000000643 -0.000000092 29 6 -0.000000733 -0.000000369 -0.000000167 30 6 -0.000000507 -0.000000363 -0.000000060 31 6 -0.000000611 -0.000000676 0.000000060 32 1 0.000000945 0.000000662 0.000000110 33 1 -0.000000738 0.000001674 -0.000000131 34 1 0.000000535 -0.000000834 0.000000093 35 1 -0.000001485 -0.000001505 -0.000000145 36 1 -0.000000351 0.000000842 -0.000000065 37 1 0.000001508 -0.000000754 0.000000219 38 1 0.000001234 -0.000000709 0.000000196 39 1 0.000000780 -0.000000895 0.000000158 40 1 -0.000001320 -0.000000292 -0.000000156 41 1 -0.000000870 -0.000000114 -0.000000101 42 1 -0.000000345 0.000001539 -0.000000085 43 1 0.000000600 0.000001619 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000052 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.73D-11 DEPred=-4.64D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.28856553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079917D-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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 -0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10732 A26 2.03320 0.00000 0.00000 0.00000 0.00000 2.03320 A27 2.16502 -0.00000 0.00000 -0.00000 -0.00000 2.16502 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07658 0.00000 0.00000 0.00001 0.00001 2.07658 A30 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A32 2.08046 -0.00000 0.00000 0.00000 0.00000 2.08046 A33 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A34 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A35 2.07651 -0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 0.00000 0.00000 -0.00000 -0.00000 2.07897 A37 2.02138 0.00000 0.00000 0.00000 0.00000 2.02138 A38 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 -0.00000 2.17457 A40 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A41 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 A42 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A43 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A44 2.19205 0.00000 0.00000 0.00000 0.00000 2.19205 A45 2.03087 -0.00000 0.00000 -0.00000 -0.00000 2.03086 A46 2.13825 0.00000 0.00000 0.00001 0.00001 2.13825 A47 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.99262 -0.00000 0.00000 -0.00000 -0.00000 1.99262 A50 2.19643 0.00000 0.00000 0.00000 0.00000 2.19643 A51 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A52 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A53 2.10360 -0.00000 0.00000 0.00000 0.00000 2.10361 A54 2.24668 0.00000 0.00000 -0.00000 -0.00000 2.24668 A55 1.99604 -0.00000 0.00000 0.00000 0.00000 1.99604 A56 2.07685 -0.00000 0.00000 0.00000 0.00000 2.07685 A57 2.21024 0.00000 0.00000 -0.00000 -0.00000 2.21024 A58 2.12013 0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A60 2.07612 0.00000 0.00000 0.00000 0.00000 2.07612 A61 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10815 A62 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10077 A63 2.07418 -0.00000 0.00000 0.00000 0.00000 2.07418 A64 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A65 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A66 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A69 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 -0.00000 0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A74 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A75 2.09910 -0.00000 0.00000 0.00000 0.00000 2.09910 A76 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.00923 -0.00000 0.00000 0.00000 0.00000 0.00923 D2 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D3 -0.01017 0.00000 0.00000 -0.00000 -0.00000 -0.01017 D4 3.12033 0.00000 0.00000 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1.20929 D23 2.26473 -0.00000 0.00000 -0.00001 -0.00001 2.26471 D24 0.11660 -0.00000 0.00000 -0.00001 -0.00001 0.11659 D25 -1.95785 -0.00000 0.00000 -0.00001 -0.00001 -1.95786 D26 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D27 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D28 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D29 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D30 1.16318 -0.00000 0.00000 -0.00000 -0.00000 1.16318 D31 -1.34205 -0.00000 0.00000 0.00000 0.00000 -1.34205 D32 -2.64665 -0.00000 0.00000 -0.00000 -0.00000 -2.64665 D33 -3.01364 -0.00000 0.00000 -0.00000 -0.00000 -3.01364 D34 0.76432 -0.00000 0.00000 0.00000 0.00000 0.76432 D35 -0.54029 0.00000 0.00000 -0.00000 -0.00000 -0.54029 D36 -0.91366 -0.00000 0.00000 -0.00000 -0.00000 -0.91367 D37 2.86429 -0.00000 0.00000 0.00000 0.00000 2.86429 D38 1.55969 -0.00000 0.00000 -0.00000 -0.00000 1.55969 D39 -0.03917 -0.00000 0.00000 -0.00001 -0.00001 -0.03917 D40 -2.58645 -0.00000 0.00000 -0.00001 -0.00001 -2.58645 D41 2.45280 -0.00000 0.00000 -0.00001 -0.00001 2.45279 D42 -0.09448 -0.00000 0.00000 -0.00001 -0.00001 -0.09449 D43 0.07567 0.00000 0.00000 0.00001 0.00001 0.07568 D44 2.66493 0.00000 0.00000 0.00001 0.00001 2.66494 D45 -2.38681 0.00000 0.00000 0.00001 0.00001 -2.38681 D46 0.20245 0.00000 0.00000 0.00001 0.00001 0.20245 D47 -2.91672 0.00000 0.00000 -0.00000 -0.00000 -2.91673 D48 0.24201 0.00000 0.00000 -0.00000 -0.00000 0.24200 D49 -0.29673 -0.00000 0.00000 -0.00000 -0.00000 -0.29673 D50 2.86200 -0.00000 0.00000 -0.00000 -0.00000 2.86200 D51 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25249 D52 -0.87196 -0.00000 0.00000 -0.00001 -0.00001 -0.87196 D53 0.09777 0.00000 0.00000 0.00000 0.00000 0.09777 D54 3.10833 0.00000 0.00000 0.00000 0.00000 3.10834 D55 -2.47553 -0.00000 0.00000 -0.00000 -0.00000 -2.47553 D56 0.53504 0.00000 0.00000 0.00000 0.00000 0.53504 D57 1.26485 -0.00000 0.00000 -0.00000 -0.00000 1.26485 D58 -2.00777 -0.00000 0.00000 0.00000 0.00000 -2.00777 D59 -0.21183 0.00000 0.00000 -0.00000 -0.00000 -0.21183 D60 -2.55727 0.00000 0.00000 -0.00000 -0.00000 -2.55727 D61 2.28633 0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 -0.00000 -0.00000 -0.19985 D65 -0.02311 0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 -0.00000 -0.00000 2.92439 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 -0.00000 0.00000 -0.00000 -0.00000 0.51322 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 -0.00000 0.00000 0.00000 0.00000 2.74620 D74 -0.25978 -0.00000 0.00000 0.00000 0.00000 -0.25978 D75 -0.08778 -0.00000 0.00000 -0.00004 -0.00004 -0.08781 D76 3.03934 -0.00000 0.00000 -0.00004 -0.00004 3.03930 D77 1.24047 0.00000 0.00000 -0.00003 -0.00003 1.24043 D78 -1.91560 -0.00000 0.00000 -0.00003 -0.00003 -1.91564 D79 -2.70081 0.00000 0.00000 -0.00003 -0.00003 -2.70085 D80 0.42630 -0.00000 0.00000 -0.00003 -0.00003 0.42627 D81 0.00953 -0.00000 0.00000 0.00000 0.00000 0.00954 D82 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D83 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11980 D84 0.01077 0.00000 0.00000 0.00000 0.00000 0.01078 D85 -2.95314 0.00000 0.00000 0.00008 0.00008 -2.95306 D86 0.18918 0.00000 0.00000 0.00008 0.00008 0.18926 D87 0.19993 0.00000 0.00000 0.00008 0.00008 0.20001 D88 -2.94094 0.00000 0.00000 0.00008 0.00008 -2.94086 D89 -3.13175 -0.00000 0.00000 0.00000 0.00000 -3.13175 D90 0.02304 0.00000 0.00000 0.00001 0.00001 0.02305 D91 0.00912 -0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 0.00001 0.00001 -3.11926 D93 3.13366 0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.913317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669487 5.269950 7.278470 2 9 0 -1.115079 8.032216 3.889896 3 9 0 3.891427 9.710677 3.949342 4 8 0 3.114470 5.648252 4.846610 5 1 0 3.310383 5.419889 3.916276 6 7 0 5.280797 7.424231 0.936334 7 7 0 4.419065 6.009491 2.463448 8 7 0 4.982856 7.078429 3.075666 9 7 0 2.048226 7.513495 8.466228 10 7 0 -0.476307 9.384190 15.405928 11 6 0 4.621289 6.267855 1.183438 12 6 0 5.485268 7.908079 2.148378 13 6 0 4.947650 7.189119 4.523484 14 6 0 3.542144 6.942827 5.040574 15 6 0 2.431911 8.038000 4.930404 16 6 0 1.069212 7.566268 4.581777 17 6 0 0.118719 8.445187 4.213933 18 6 0 0.358916 9.865686 4.401097 19 6 0 1.646236 10.254515 4.347251 20 6 0 2.669016 9.406423 4.438399 21 6 0 3.080860 7.565702 6.292465 22 6 0 2.302036 6.892516 7.351514 23 6 0 1.021318 5.485256 8.851872 24 6 0 1.322190 6.728958 9.333535 25 6 0 0.937307 7.281653 10.646640 26 6 0 0.399055 6.469707 11.652127 27 6 0 0.031792 7.005725 12.875814 28 6 0 0.204951 8.373560 13.114561 29 6 0 0.748756 9.193466 12.120331 30 6 0 1.110729 8.647291 10.898926 31 6 0 -0.171867 8.933094 14.382067 32 1 0 4.280400 5.596800 0.408748 33 1 0 5.976173 8.836686 2.397702 34 1 0 0.844804 6.509525 4.642358 35 1 0 -0.460534 10.489159 4.752816 36 1 0 3.714580 8.343872 6.705537 37 1 0 0.453231 4.697163 9.323762 38 1 0 0.274003 5.404840 11.488670 39 1 0 -0.382949 6.370431 13.650144 40 1 0 0.883603 10.252699 12.308036 41 1 0 1.532937 9.275215 10.123522 42 1 0 5.318209 8.173759 4.796118 43 1 0 5.597730 6.424142 4.956801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183277 0.000000 3 F 5.978308 5.280707 0.000000 4 O 2.853950 4.948502 4.232263 0.000000 5 H 3.744245 5.139033 4.330077 0.977780 0.000000 6 N 7.609545 7.071096 4.029442 4.810128 4.096336 7 N 5.593884 6.062419 4.023066 2.740789 1.920291 8 N 5.649122 6.225551 2.980479 2.944914 2.500910 9 N 2.566653 5.587342 5.350444 4.209233 5.165104 10 N 9.358792 11.612703 12.265278 11.762233 12.730547 11 C 6.845317 6.583601 4.476154 4.009144 3.147368 12 C 6.916484 6.827362 3.005521 4.243579 3.747890 13 C 4.692496 6.153774 2.793474 2.416451 2.485865 14 C 3.363561 4.919405 2.995626 1.377117 1.907119 15 C 3.709017 3.696462 2.427038 2.486726 2.941883 16 C 3.592431 2.338147 3.600467 2.816381 3.173749 17 C 4.677436 1.340821 3.988082 4.147005 4.407692 18 C 5.578321 2.407405 3.564652 5.057500 5.358295 19 C 5.782602 3.573884 2.344136 4.860322 5.131154 20 C 5.116197 4.063087 1.351309 3.806430 4.071415 21 C 2.869609 4.857559 3.278438 2.401716 3.209902 22 C 1.743036 4.995837 4.694994 2.912523 3.871209 23 C 1.715247 5.972638 7.080007 4.522165 5.440974 24 C 2.544132 6.105077 6.669419 4.951029 5.917201 25 C 3.990940 7.101353 7.712378 6.406901 7.375327 26 C 4.709808 8.061407 9.057231 7.373149 8.331947 27 C 6.084835 9.116783 10.094327 8.707110 9.671472 28 C 6.770319 9.324883 9.968913 9.178868 10.147726 29 C 6.299630 8.518359 8.769774 8.430430 9.386604 30 C 4.982604 7.379637 7.560409 7.045548 8.000750 31 C 8.201848 10.572932 11.223045 10.607316 11.575901 32 H 7.356411 6.867375 5.441607 4.588753 3.643485 33 H 7.422334 7.291068 2.741827 4.934836 4.592059 34 H 3.027497 2.593440 4.473204 2.436163 2.791698 35 H 6.177060 2.685075 4.493459 6.018624 6.373156 36 H 3.736262 5.599157 3.081564 3.328980 4.061161 37 H 2.447567 6.565751 8.114240 5.294493 6.158454 38 H 4.437494 8.159291 9.405714 7.228033 8.158492 39 H 6.783935 9.927738 11.114544 9.500300 10.454302 40 H 7.123337 8.932544 8.899918 9.047131 9.983334 41 H 4.914785 6.885864 6.623639 6.595598 7.520157 42 H 5.282741 6.498343 2.261604 3.352193 3.519842 43 H 4.706739 6.984697 3.837676 2.603983 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626936 6.153007 0.000000 10 N 15.695695 14.242930 13.680437 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426479 12 C 1.320973 2.200159 1.341864 7.203067 14.611020 13 C 3.610250 2.432010 1.452469 4.904805 12.355778 14 C 4.483241 2.877792 2.440267 3.780550 11.381949 15 C 4.944234 3.761583 3.296687 3.595048 10.954751 16 C 5.571973 4.258215 4.221726 4.006272 11.084030 17 C 6.199359 5.243071 5.179142 4.761624 11.247068 18 C 6.495398 5.925330 5.559352 4.991179 11.046979 19 C 5.731918 5.409023 4.778858 4.963946 11.294113 20 C 4.797389 4.301424 3.553934 4.493547 11.409656 21 C 5.792052 4.344417 3.768663 2.407136 9.950656 22 C 7.092973 5.399513 5.050172 1.301008 8.877005 23 C 9.195571 7.254755 7.183073 2.305865 7.771758 24 C 9.309508 7.570096 7.258341 1.376534 6.867228 25 C 10.638433 8.983633 8.586467 2.458066 5.391641 26 C 11.814006 10.040125 9.743586 3.736203 4.832338 27 C 13.049076 11.342752 10.980037 4.875273 3.509521 28 C 13.227798 11.695888 11.193085 5.073892 2.595351 29 C 12.196366 10.810377 10.208180 4.226510 3.511739 30 C 10.869157 9.437180 8.868939 2.842958 4.834747 31 C 14.587527 13.102580 12.563664 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577838 16.182892 33 H 2.148062 3.228303 2.130207 7.348919 14.530940 34 H 5.852292 4.215806 4.461126 4.132574 11.218890 35 H 7.544680 7.008504 6.639007 5.379395 10.710276 36 H 6.048345 4.892949 4.047942 2.562478 9.713012 37 H 10.054414 8.032058 8.076301 3.348298 7.734662 38 H 11.853173 9.949964 9.785338 4.090165 5.634102 39 H 13.958133 12.179154 11.879087 5.838681 3.489160 40 H 12.516035 11.288056 10.588508 4.859945 3.492936 41 H 10.093414 8.813139 8.148624 2.473015 5.652677 42 H 3.932063 3.306640 2.066921 4.959682 12.149470 43 H 4.155091 2.788906 2.084426 5.108987 12.443475 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615556 1.517726 0.000000 15 C 4.686848 4.132739 2.686098 1.563380 0.000000 16 C 5.084470 5.053694 3.897169 2.591248 1.483585 17 C 5.847890 5.775366 4.999211 3.828872 2.455605 18 C 6.439374 5.931817 5.313706 4.368635 2.813879 19 C 5.895262 5.007891 4.508552 3.878458 2.422869 20 C 4.925114 3.926895 3.180542 2.682213 1.473387 21 C 5.491765 4.803317 2.599234 1.472408 1.580952 22 C 6.619237 6.183604 3.883942 2.623136 2.681562 23 C 8.507475 8.410336 6.087215 4.796360 4.887145 24 C 8.804586 8.387372 6.040885 4.837710 4.725741 25 C 10.205474 9.659027 7.320140 6.190957 5.956614 26 C 11.289883 10.874729 8.486745 7.335904 7.195388 27 C 12.582511 12.067830 9.693334 8.585890 8.363953 28 C 12.895338 12.180131 9.884468 8.852859 8.488367 29 C 11.965422 11.114252 8.908434 7.936708 7.474166 30 C 10.600776 9.810969 7.582512 6.567896 6.143290 31 C 14.292714 13.517285 11.244669 10.247855 9.844531 32 H 1.080122 3.133693 4.462258 4.879613 5.460929 33 H 3.147863 1.079564 2.879459 4.061524 4.428800 34 H 5.126828 5.450669 4.160448 2.760791 2.222187 35 H 7.508981 6.985531 6.339662 5.355437 3.795519 36 H 5.968714 4.908457 2.759578 2.182833 2.211310 37 H 9.279260 9.333677 7.032235 5.738475 5.863272 38 H 11.217910 10.984741 8.575573 7.390811 7.389246 39 H 13.433975 13.003498 10.601013 9.479382 9.313329 40 H 12.393787 11.396982 9.300605 8.416596 7.856946 41 H 9.925081 9.005159 6.882768 5.942500 5.413624 42 H 4.143625 2.666274 1.086811 2.174709 2.892607 43 H 3.900786 3.178358 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640678 3.723986 4.034375 3.615483 2.644887 22 C 3.105678 4.125782 4.617404 4.556172 3.865312 23 C 4.750432 5.575514 6.279836 6.589990 6.129372 24 C 4.831592 5.532098 5.924180 6.115356 5.739783 25 C 6.072970 6.588142 6.783699 7.001628 6.786436 26 C 7.186195 7.701159 8.006980 8.321145 8.112638 27 C 8.377440 8.781105 8.950264 9.268088 9.160146 28 C 8.614352 8.901334 8.841640 9.081906 9.078227 29 C 7.718824 7.966680 7.758249 7.896332 7.921163 30 C 6.409111 6.761218 6.653683 6.767154 6.689017 31 C 9.972672 10.183980 10.038488 10.283443 10.352352 32 H 5.621806 6.317621 7.038485 6.644165 5.774761 33 H 5.519277 6.145058 6.051943 4.955738 3.927637 34 H 1.082004 2.111288 3.399722 3.841137 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480373 4.375908 4.345900 3.672889 2.713325 37 H 5.576523 6.345860 7.138288 7.554673 7.138179 38 H 7.280748 7.886040 8.374966 8.740838 8.453110 39 H 9.261429 9.674625 9.915243 10.283362 10.167988 40 H 8.182080 8.328664 7.933773 7.997231 8.113881 41 H 5.817772 6.132879 5.871382 5.859792 5.799010 42 H 4.297553 5.239018 5.254831 4.244339 2.943747 43 H 4.685357 5.886938 6.292711 5.536932 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861516 3.587724 2.540726 1.475755 0.000000 26 C 6.092558 4.721798 3.032785 2.509036 1.399992 27 C 7.276735 5.973668 4.413966 3.780142 2.421841 28 C 7.447448 6.309038 5.213375 4.271897 2.796291 29 C 6.484777 5.518030 4.950548 3.764154 2.421228 30 C 5.125498 4.133107 3.767876 2.484989 1.399533 31 C 8.825625 7.727408 6.625280 5.707724 4.232133 32 H 6.319303 7.334494 9.050989 9.470195 10.900891 33 H 5.016714 6.466787 8.799942 8.614398 9.790469 34 H 2.972929 3.099957 4.335931 4.720507 6.054432 35 H 4.843408 5.226937 6.636053 6.188716 6.854139 36 H 1.085254 2.125794 4.475723 3.903568 4.936987 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288745 4.841710 2.741833 2.737991 2.161345 39 H 8.219616 6.866910 5.077294 4.655015 3.405061 40 H 6.945141 6.153851 5.890037 4.632145 3.404443 41 H 4.471633 3.735344 4.030216 2.674308 2.145395 42 H 2.759441 4.155590 6.491568 6.216411 7.363203 43 H 3.069494 4.100686 6.082486 6.126087 7.404669 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926457 13.246263 13.629283 12.750281 11.375242 33 H 11.061249 12.185193 12.180828 11.044577 9.796899 34 H 7.024041 8.288366 8.698406 7.945618 6.617054 35 H 8.030902 8.852108 8.650862 7.577696 6.605756 36 H 6.242912 7.309301 7.307118 6.232007 4.945363 37 H 2.926795 4.257245 5.286558 5.303288 4.303133 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608526 9.725842 9.766362 8.692743 7.427744 43 H 8.476773 9.696838 9.971527 9.082833 7.770741 31 32 33 34 35 31 C 0.000000 32 H 15.040186 0.000000 33 H 13.469696 4.162744 0.000000 34 H 10.088075 5.528095 6.065072 0.000000 35 H 9.758440 8.079763 7.050421 4.189702 0.000000 36 H 8.624429 6.893192 4.890308 3.982103 5.083990 37 H 6.627240 9.743411 9.777978 5.035229 7.434766 38 H 4.584662 11.783579 11.266677 6.958314 8.471221 39 H 2.673483 14.059868 13.158203 9.092136 9.804713 40 H 2.675253 13.221523 11.231833 8.530854 7.677497 41 H 4.599850 10.745051 8.923169 6.177842 5.855943 42 H 11.072847 5.192954 2.573866 4.775423 6.225498 43 H 11.332199 4.806728 3.537312 4.764081 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584363 2.284678 0.000000 39 H 8.301312 4.713449 2.456811 0.000000 40 H 6.560948 6.321003 4.954262 4.298536 0.000000 41 H 4.160479 4.771157 4.292826 4.954337 2.479760 42 H 2.499289 7.500286 8.826164 10.684052 8.967532 43 H 3.207755 6.965535 8.488013 10.552043 9.535276 41 42 43 41 H 0.000000 42 H 6.627422 0.000000 43 H 7.165624 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237881 0.0641715 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9880725647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9539890695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000097 0.000063 -0.000043 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2334 1567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001353 -0.000000171 0.000000087 2 9 -0.000000223 -0.000001817 -0.000000006 3 9 -0.000001223 0.000000814 -0.000000178 4 8 0.000001089 0.000000477 0.000000329 5 1 0.000001148 0.000000421 0.000000136 6 7 -0.000000328 0.000001283 0.000000020 7 7 0.000000694 0.000001115 0.000000010 8 7 0.000000107 0.000001217 0.000000270 9 7 0.000000152 0.000000093 -0.000000249 10 7 -0.000000792 -0.000000840 -0.000000099 11 6 0.000000946 0.000000789 -0.000000170 12 6 -0.000000104 0.000001208 -0.000000227 13 6 0.000000274 0.000001400 -0.000000000 14 6 -0.000000079 -0.000000305 0.000000067 15 6 0.000000269 0.000000769 0.000000215 16 6 0.000000054 -0.000000913 0.000000217 17 6 -0.000000745 -0.000001367 0.000000062 18 6 -0.000001037 -0.000000649 -0.000000186 19 6 -0.000001304 -0.000000985 -0.000000081 20 6 -0.000001405 0.000000276 -0.000000270 21 6 0.000000052 0.000000559 -0.000000539 22 6 0.000000188 0.000000180 0.000000196 23 6 0.000001148 -0.000000667 0.000000175 24 6 0.000000409 -0.000000326 0.000000034 25 6 0.000000217 -0.000000470 0.000000039 26 6 0.000000609 -0.000000639 0.000000274 27 6 0.000000409 -0.000000842 -0.000000058 28 6 -0.000000345 -0.000000512 0.000000132 29 6 -0.000000716 -0.000000423 -0.000000076 30 6 -0.000000432 -0.000000085 0.000000006 31 6 -0.000000533 -0.000000716 -0.000000141 32 1 0.000000830 0.000000687 0.000000106 33 1 -0.000000693 0.000001659 -0.000000122 34 1 0.000000497 -0.000000847 0.000000108 35 1 -0.000001616 -0.000001525 -0.000000189 36 1 -0.000000459 0.000000665 -0.000000068 37 1 0.000001576 -0.000000688 0.000000180 38 1 0.000001142 -0.000000615 0.000000183 39 1 0.000000704 -0.000000855 0.000000083 40 1 -0.000001260 -0.000000320 -0.000000146 41 1 -0.000000793 -0.000000127 -0.000000079 42 1 -0.000000274 0.000001420 -0.000000075 43 1 0.000000496 0.000001671 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 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 0.000000512 RMS 0.000000123 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= -3.64D-12 DEPred=-3.91D-11 R= 9.30D-02 Trust test= 9.30D-02 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.41978607D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42138 0.57862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 0.00000 2.19116 R16 2.04113 0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 0.00000 2.80357 R24 2.78430 0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 0.00000 -0.00000 2.54327 R30 2.05618 0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 0.00000 -0.00000 2.51671 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 -0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 -0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R43 2.64323 0.00000 -0.00000 0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 -0.00000 0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 -0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00912 D92 -3.11926 -0.00000 -0.00000 0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 -0.00000 0.00000 3.13501 D97 -0.00476 -0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 -0.00000 0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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 0.000029 0.000004 NO Predicted change in Energy=-4.726665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669541 5.269932 7.278487 2 9 0 -1.115082 8.032207 3.889944 3 9 0 3.891422 9.710675 3.949334 4 8 0 3.114480 5.648249 4.846610 5 1 0 3.310384 5.419889 3.916273 6 7 0 5.280775 7.424241 0.936320 7 7 0 4.419045 6.009502 2.463435 8 7 0 4.982849 7.078434 3.075653 9 7 0 2.048238 7.513493 8.466229 10 7 0 -0.476356 9.384208 15.405901 11 6 0 4.621261 6.267868 1.183425 12 6 0 5.485260 7.908083 2.148364 13 6 0 4.947655 7.189120 4.523471 14 6 0 3.542153 6.942825 5.040573 15 6 0 2.431919 8.037999 4.930416 16 6 0 1.069216 7.566263 4.581805 17 6 0 0.118718 8.445181 4.213967 18 6 0 0.358915 9.865680 4.401123 19 6 0 1.646235 10.254510 4.347264 20 6 0 2.669017 9.406420 4.438405 21 6 0 3.080880 7.565698 6.292468 22 6 0 2.302062 6.892510 7.351521 23 6 0 1.021362 5.485240 8.851884 24 6 0 1.322211 6.728951 9.333538 25 6 0 0.937312 7.281651 10.646637 26 6 0 0.399021 6.469715 11.652112 27 6 0 0.031744 7.005738 12.875792 28 6 0 0.204928 8.373569 13.114546 29 6 0 0.748772 9.193465 12.120329 30 6 0 1.110758 8.647285 10.898930 31 6 0 -0.171904 8.933109 14.382046 32 1 0 4.280360 5.596819 0.408736 33 1 0 5.976175 8.836685 2.397687 34 1 0 0.844810 6.509521 4.642392 35 1 0 -0.460533 10.489154 4.752847 36 1 0 3.714604 8.343866 6.705537 37 1 0 0.453289 4.697140 9.323779 38 1 0 0.273944 5.404852 11.488649 39 1 0 -0.383029 6.370452 13.650111 40 1 0 0.883638 10.252694 12.308039 41 1 0 1.532995 9.275202 10.123536 42 1 0 5.318216 8.173759 4.796105 43 1 0 5.597739 6.424141 4.956781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978311 5.280707 0.000000 4 O 2.853944 4.948501 4.232262 0.000000 5 H 3.744240 5.139032 4.330074 0.977780 0.000000 6 N 7.609543 7.071104 4.029434 4.810130 4.096339 7 N 5.593877 6.062411 4.023054 2.740788 1.920289 8 N 5.649115 6.225554 2.980474 2.944914 2.500911 9 N 2.566653 5.587311 5.350446 4.209233 5.165102 10 N 9.358793 11.612629 12.265276 11.762233 12.730545 11 C 6.845313 6.583599 4.476141 4.009145 3.147369 12 C 6.916482 6.827374 3.005520 4.243581 3.747893 13 C 4.692486 6.153774 2.793475 2.416450 2.485865 14 C 3.363555 4.919405 2.995628 1.377117 1.907118 15 C 3.709023 3.696463 2.427038 2.486728 2.941884 16 C 3.592439 2.338147 3.600468 2.816382 3.173750 17 C 4.677450 1.340821 3.988083 4.147006 4.407691 18 C 5.578339 2.407404 3.564652 5.057502 5.358293 19 C 5.782614 3.573884 2.344135 4.860322 5.131151 20 C 5.116205 4.063087 1.351309 3.806431 4.071413 21 C 2.869608 4.857557 3.278442 2.401717 3.209902 22 C 1.743036 4.995828 4.694997 2.912522 3.871208 23 C 1.715247 5.972628 7.080010 4.522160 5.440969 24 C 2.544132 6.105046 6.669421 4.951027 5.917198 25 C 3.990941 7.101307 7.712379 6.406900 7.375325 26 C 4.709808 8.061336 9.057233 7.373152 8.331948 27 C 6.084836 9.116705 10.094328 8.707112 9.671472 28 C 6.770321 9.324818 9.968912 9.178868 10.147724 29 C 6.299631 8.518316 8.769772 8.430427 9.386599 30 C 4.982606 7.379605 7.560408 7.045544 8.000746 31 C 8.201849 10.572861 11.223043 10.607316 11.575899 32 H 7.356406 6.867367 5.441591 4.588753 3.643485 33 H 7.422333 7.291087 2.741836 4.934840 4.592062 34 H 3.027500 2.593440 4.473204 2.436164 2.791702 35 H 6.177082 2.685075 4.493459 6.018627 6.373156 36 H 3.736258 5.599158 3.081572 3.328980 4.061161 37 H 2.447566 6.565746 8.114243 5.294486 6.158447 38 H 4.437495 8.159210 9.405718 7.228040 8.158496 39 H 6.783935 9.927648 11.114544 9.500304 10.454303 40 H 7.123339 8.932512 8.899915 9.047126 9.983327 41 H 4.914788 6.885856 6.623638 6.595592 7.520150 42 H 5.282732 6.498345 2.261609 3.352193 3.519842 43 H 4.706724 6.984696 3.837678 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153009 0.000000 10 N 15.695694 14.242929 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341865 7.203072 14.611027 13 C 3.610250 2.432010 1.452469 4.904811 12.355792 14 C 4.483242 2.877789 2.440267 3.780550 11.381951 15 C 4.944237 3.761577 3.296688 3.595037 10.954731 16 C 5.571980 4.258210 4.221729 4.006247 11.083987 17 C 6.199365 5.243063 5.179144 4.761598 11.247012 18 C 6.495398 5.925319 5.559351 4.991160 11.046929 19 C 5.731915 5.409009 4.778854 4.963935 11.294081 20 C 4.797386 4.301413 3.553932 4.493540 11.409638 21 C 5.792053 4.344413 3.768662 2.407137 9.950657 22 C 7.092974 5.399509 5.050171 1.301007 8.877005 23 C 9.195569 7.254749 7.183070 2.305865 7.771760 24 C 9.309508 7.570093 7.258343 1.376535 6.867228 25 C 10.638433 8.983631 8.586470 2.458066 5.391642 26 C 11.814010 10.040128 9.743596 3.736207 4.832338 27 C 13.049079 11.342754 10.980048 4.875276 3.509521 28 C 13.227798 11.695886 11.193091 5.073892 2.595351 29 C 12.196362 10.810371 10.208179 4.226507 3.511739 30 C 10.869153 9.437173 8.868937 2.842954 4.834747 31 C 14.587527 13.102578 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182881 33 H 2.148062 3.228303 2.130206 7.348927 14.530953 34 H 5.852304 4.215807 4.461132 4.132545 11.218843 35 H 7.544679 7.008493 6.639006 5.379377 10.710215 36 H 6.048345 4.892946 4.047940 2.562485 9.713022 37 H 10.054411 8.032050 8.076296 3.348298 7.734666 38 H 11.853183 9.949972 9.785354 4.090173 5.634101 39 H 13.958139 12.179159 11.879101 5.838685 3.489160 40 H 12.516028 11.288047 10.588503 4.859941 3.492936 41 H 10.093407 8.813128 8.148616 2.473007 5.652677 42 H 3.932063 3.306639 2.066921 4.959688 12.149486 43 H 4.155090 2.788910 2.084426 5.108998 12.443502 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686846 4.132745 2.686099 1.563381 0.000000 16 C 5.084471 5.053704 3.897170 2.591247 1.483585 17 C 5.847886 5.775376 4.999212 3.828872 2.455605 18 C 6.439366 5.931824 5.313707 4.368637 2.813880 19 C 5.895250 5.007894 4.508552 3.878459 2.422868 20 C 4.925105 3.926898 3.180542 2.682215 1.473386 21 C 5.491763 4.803319 2.599233 1.472408 1.580951 22 C 6.619235 6.183606 3.883942 2.623135 2.681559 23 C 8.507470 8.410336 6.087212 4.796356 4.887143 24 C 8.804583 8.387376 6.040890 4.837710 4.725732 25 C 10.205470 9.659032 7.320149 6.190957 5.956601 26 C 11.289883 10.874740 8.486762 7.335909 7.195373 27 C 12.582511 12.067841 9.693352 8.585895 8.363935 28 C 12.895334 12.180137 9.884480 8.852861 8.488350 29 C 11.965415 11.114253 8.908438 7.936706 7.474151 30 C 10.600769 9.810968 7.582513 6.567893 6.143278 31 C 14.292709 13.517291 11.244682 10.247856 9.844512 32 H 1.080122 3.133693 4.462259 4.879610 5.460923 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126834 5.450682 4.160449 2.760790 2.222187 35 H 7.508972 6.985536 6.339664 5.355440 3.795520 36 H 5.968712 4.908458 2.759577 2.182833 2.211310 37 H 9.279253 9.333674 7.032229 5.738470 5.863272 38 H 11.217915 10.984758 8.575599 7.390821 7.389231 39 H 13.433976 13.003512 10.601036 9.479389 9.313309 40 H 12.393777 11.396979 9.300603 8.416591 7.856932 41 H 9.925071 9.005154 6.882759 5.942492 5.413616 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900788 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723985 4.034378 3.615486 2.644890 22 C 3.105669 4.125776 4.617403 4.556173 3.865313 23 C 4.750424 5.575508 6.279838 6.589993 6.129374 24 C 4.831570 5.532074 5.924165 6.115349 5.739779 25 C 6.072939 6.588106 6.783671 7.001611 6.786427 26 C 7.186154 7.701106 8.006936 8.321119 8.112625 27 C 8.377396 8.781046 8.950214 9.268058 9.160130 28 C 8.614314 8.901285 8.841598 9.081880 9.078213 29 C 7.718796 7.966646 7.758221 7.896315 7.921152 30 C 6.409088 6.761192 6.653665 6.767144 6.689009 31 C 9.972630 10.183926 10.038440 10.283413 10.352336 32 H 5.621803 6.317611 7.038470 6.644148 5.774748 33 H 5.519292 6.145075 6.051958 4.955750 3.927648 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375910 4.345905 3.672896 2.713331 37 H 5.576518 6.345859 7.138295 7.554679 7.138183 38 H 7.280704 7.885981 8.374917 8.740809 8.453098 39 H 9.261380 9.674557 9.915184 10.283325 10.167970 40 H 8.182056 8.328638 7.933753 7.997218 8.113871 41 H 5.817761 6.132872 5.871383 5.859794 5.799007 42 H 4.297555 5.239020 5.254834 4.244341 2.943749 43 H 4.685357 5.886938 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032783 2.509037 1.399992 27 C 7.276740 5.973670 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727408 6.625282 5.707724 4.232133 32 H 6.319299 7.334490 9.050982 9.470188 10.900883 33 H 5.016718 6.466792 8.799944 8.614404 9.790477 34 H 2.972923 3.099942 4.335914 4.720478 6.054395 35 H 4.843411 5.226939 6.636059 6.188702 6.854109 36 H 1.085254 2.125795 4.475724 3.903573 4.936995 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288755 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735339 4.030221 2.674308 2.145395 42 H 2.759440 4.155590 6.491566 6.216416 7.363212 43 H 3.069493 4.100687 6.082482 6.126096 7.404685 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926452 13.246255 13.629274 12.750270 11.375232 33 H 11.061265 12.185209 12.180839 11.044582 9.796902 34 H 7.023993 8.288316 8.698363 7.945585 6.617026 35 H 8.030851 8.852048 8.650812 7.577665 6.605738 36 H 6.242927 7.309315 7.307127 6.232010 4.945363 37 H 2.926790 4.257243 5.286562 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725862 9.766376 8.692748 7.427745 43 H 8.476803 9.696870 9.971550 9.082843 7.770746 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088029 5.528099 6.065088 0.000000 35 H 9.758383 8.079747 7.050435 4.189702 0.000000 36 H 8.624438 6.893189 4.890312 3.982098 5.083997 37 H 6.627244 9.743402 9.777978 5.035215 7.434777 38 H 4.584661 11.783577 11.266699 6.958262 8.471164 39 H 2.673483 14.059862 13.158223 9.092081 9.804643 40 H 2.675253 13.221509 11.231834 8.530826 7.677475 41 H 4.599849 10.745039 8.923166 6.177826 5.855948 42 H 11.072862 5.192954 2.573867 4.775424 6.225501 43 H 11.332224 4.806731 3.537308 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584383 2.284663 0.000000 39 H 8.301329 4.713443 2.456810 0.000000 40 H 6.560946 6.321012 4.954261 4.298536 0.000000 41 H 4.160471 4.771167 4.292826 4.954337 2.479760 42 H 2.499287 7.500281 8.826192 10.684078 8.967530 43 H 3.207754 6.965527 8.488052 10.552083 9.535279 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165615 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237893 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889574507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548739424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000057 -0.000036 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2656 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2249 2158. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001225 -0.000000198 0.000000137 2 9 -0.000000310 -0.000001880 0.000000019 3 9 -0.000001155 0.000000742 -0.000000175 4 8 0.000001040 0.000000396 0.000000163 5 1 0.000001071 0.000000408 0.000000120 6 7 -0.000000084 0.000001281 -0.000000069 7 7 0.000000750 0.000000975 0.000000041 8 7 0.000000143 0.000001216 -0.000000017 9 7 0.000000125 0.000000031 0.000000014 10 7 -0.000000779 -0.000000816 -0.000000059 11 6 0.000000630 0.000000789 0.000000047 12 6 -0.000000197 0.000001339 0.000000003 13 6 0.000000192 0.000001314 -0.000000042 14 6 0.000000189 0.000000398 -0.000000050 15 6 -0.000000152 0.000000104 0.000000037 16 6 -0.000000028 -0.000000744 0.000000089 17 6 -0.000000442 -0.000001312 -0.000000008 18 6 -0.000001231 -0.000000968 -0.000000121 19 6 -0.000001390 -0.000000560 -0.000000138 20 6 -0.000001045 0.000000137 -0.000000163 21 6 -0.000000009 0.000000458 -0.000000146 22 6 0.000000269 0.000000090 0.000000041 23 6 0.000001126 -0.000000449 0.000000131 24 6 0.000000449 -0.000000318 0.000000106 25 6 0.000000229 -0.000000392 0.000000038 26 6 0.000000650 -0.000000580 0.000000123 27 6 0.000000428 -0.000000714 0.000000060 28 6 -0.000000295 -0.000000603 -0.000000015 29 6 -0.000000746 -0.000000411 -0.000000089 30 6 -0.000000480 -0.000000263 -0.000000007 31 6 -0.000000568 -0.000000724 -0.000000094 32 1 0.000000916 0.000000668 0.000000083 33 1 -0.000000727 0.000001678 -0.000000145 34 1 0.000000527 -0.000000789 0.000000086 35 1 -0.000001549 -0.000001500 -0.000000144 36 1 -0.000000370 0.000000792 -0.000000055 37 1 0.000001532 -0.000000728 0.000000206 38 1 0.000001206 -0.000000682 0.000000191 39 1 0.000000763 -0.000000882 0.000000125 40 1 -0.000001301 -0.000000312 -0.000000162 41 1 -0.000000843 -0.000000106 -0.000000111 42 1 -0.000000332 0.000001477 -0.000000080 43 1 0.000000571 0.000001641 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000028 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.18D-11 DEPred=-4.73D-11 R=-2.50D-01 Trust test=-2.50D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-7.46148123D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 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2.58369 R35 2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 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-2.00777 D59 -0.21183 0.00000 0.00000 -0.00000 -0.00000 -0.21183 D60 -2.55727 0.00000 0.00000 -0.00000 -0.00000 -2.55727 D61 2.28633 0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 -0.00000 -0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 -0.00000 -0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 -0.00000 -0.00000 -2.82559 D68 0.51322 0.00000 0.00000 -0.00000 -0.00000 0.51322 D69 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 -0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 0.00000 0.00000 0.00000 0.00000 2.74620 D74 -0.25978 -0.00000 0.00000 0.00000 0.00000 -0.25978 D75 -0.08779 0.00000 0.00000 -0.00000 -0.00000 -0.08779 D76 3.03932 -0.00000 0.00000 -0.00000 -0.00000 3.03932 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-0.00000 -0.00000 -0.00723 D96 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.220691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669530 5.269935 7.278484 2 9 0 -1.115080 8.032214 3.889937 3 9 0 3.891427 9.710674 3.949338 4 8 0 3.114477 5.648249 4.846609 5 1 0 3.310381 5.419889 3.916272 6 7 0 5.280778 7.424239 0.936322 7 7 0 4.419046 6.009500 2.463436 8 7 0 4.982850 7.078432 3.075655 9 7 0 2.048237 7.513492 8.466229 10 7 0 -0.476351 9.384206 15.405904 11 6 0 4.621262 6.267867 1.183426 12 6 0 5.485263 7.908081 2.148366 13 6 0 4.947655 7.189117 4.523473 14 6 0 3.542152 6.942824 5.040573 15 6 0 2.431919 8.037999 4.930415 16 6 0 1.069216 7.566266 4.581801 17 6 0 0.118720 8.445185 4.213962 18 6 0 0.358919 9.865684 4.401120 19 6 0 1.646240 10.254513 4.347264 20 6 0 2.669020 9.406421 4.438405 21 6 0 3.080878 7.565697 6.292468 22 6 0 2.302058 6.892510 7.351520 23 6 0 1.021353 5.485243 8.851882 24 6 0 1.322207 6.728952 9.333538 25 6 0 0.937311 7.281651 10.646637 26 6 0 0.399036 6.469711 11.652118 27 6 0 0.031761 7.005734 12.875799 28 6 0 0.204930 8.373568 13.114548 29 6 0 0.748758 9.193467 12.120324 30 6 0 1.110743 8.647288 10.898925 31 6 0 -0.171901 8.933106 14.382048 32 1 0 4.280362 5.596819 0.408736 33 1 0 5.976177 8.836682 2.397690 34 1 0 0.844809 6.509524 4.642387 35 1 0 -0.460528 10.489159 4.752844 36 1 0 3.714602 8.343864 6.705538 37 1 0 0.453275 4.697145 9.323775 38 1 0 0.273973 5.404846 11.488659 39 1 0 -0.382999 6.370445 13.650123 40 1 0 0.883613 10.252699 12.308031 41 1 0 1.532967 9.275208 10.123527 42 1 0 5.318216 8.173755 4.796108 43 1 0 5.597736 6.424137 4.956783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183289 0.000000 3 F 5.978311 5.280707 0.000000 4 O 2.853946 4.948501 4.232262 0.000000 5 H 3.744241 5.139031 4.330074 0.977780 0.000000 6 N 7.609544 7.071101 4.029435 4.810130 4.096339 7 N 5.593879 6.062411 4.023055 2.740788 1.920290 8 N 5.649117 6.225553 2.980474 2.944914 2.500911 9 N 2.566653 5.587316 5.350445 4.209233 5.165103 10 N 9.358792 11.612638 12.265275 11.762233 12.730545 11 C 6.845314 6.583597 4.476142 4.009145 3.147369 12 C 6.916483 6.827372 3.005520 4.243581 3.747893 13 C 4.692488 6.153774 2.793474 2.416450 2.485865 14 C 3.363557 4.919405 2.995627 1.377117 1.907118 15 C 3.709022 3.696462 2.427038 2.486727 2.941883 16 C 3.592438 2.338147 3.600468 2.816382 3.173749 17 C 4.677448 1.340821 3.988083 4.147005 4.407691 18 C 5.578336 2.407404 3.564652 5.057502 5.358293 19 C 5.782612 3.573884 2.344135 4.860322 5.131150 20 C 5.116203 4.063087 1.351309 3.806431 4.071413 21 C 2.869609 4.857557 3.278441 2.401717 3.209902 22 C 1.743036 4.995830 4.694996 2.912522 3.871208 23 C 1.715247 5.972630 7.080009 4.522162 5.440971 24 C 2.544132 6.105051 6.669420 4.951028 5.917199 25 C 3.990940 7.101314 7.712378 6.406901 7.375326 26 C 4.709808 8.061353 9.057232 7.373152 8.331948 27 C 6.084836 9.116722 10.094327 8.707111 9.671472 28 C 6.770320 9.324827 9.968911 9.178869 10.147724 29 C 6.299631 8.518314 8.769771 8.430429 9.386600 30 C 4.982605 7.379602 7.560407 7.045546 8.000747 31 C 8.201848 10.572870 11.223043 10.607316 11.575899 32 H 7.356408 6.867366 5.441593 4.588753 3.643485 33 H 7.422334 7.291084 2.741835 4.934839 4.592062 34 H 3.027499 2.593440 4.473204 2.436164 2.791701 35 H 6.177079 2.685075 4.493459 6.018626 6.373155 36 H 3.736259 5.599158 3.081570 3.328980 4.061161 37 H 2.447566 6.565746 8.114243 5.294488 6.158449 38 H 4.437495 8.159235 9.405716 7.228038 8.158495 39 H 6.783936 9.927671 11.114543 9.500303 10.454303 40 H 7.123338 8.932504 8.899915 9.047128 9.983329 41 H 4.914787 6.885843 6.623637 6.595594 7.520152 42 H 5.282733 6.498345 2.261608 3.352193 3.519842 43 H 4.706727 6.984696 3.837677 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153009 0.000000 10 N 15.695694 14.242929 13.680443 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203071 14.611026 13 C 3.610250 2.432010 1.452469 4.904811 12.355791 14 C 4.483242 2.877789 2.440267 3.780550 11.381951 15 C 4.944236 3.761577 3.296688 3.595038 10.954734 16 C 5.571978 4.258210 4.221728 4.006251 11.083992 17 C 6.199363 5.243062 5.179143 4.761603 11.247019 18 C 6.495396 5.925319 5.559350 4.991164 11.046935 19 C 5.731914 5.409010 4.778854 4.963937 11.294085 20 C 4.797386 4.301414 3.553932 4.493541 11.409640 21 C 5.792052 4.344413 3.768662 2.407137 9.950657 22 C 7.092974 5.399510 5.050172 1.301007 8.877005 23 C 9.195570 7.254750 7.183071 2.305865 7.771759 24 C 9.309508 7.570093 7.258343 1.376535 6.867228 25 C 10.638433 8.983631 8.586470 2.458066 5.391641 26 C 11.814009 10.040127 9.743593 3.736205 4.832338 27 C 13.049078 11.342753 10.980045 4.875275 3.509521 28 C 13.227798 11.695887 11.193090 5.073892 2.595351 29 C 12.196363 10.810372 10.208181 4.226509 3.511739 30 C 10.869154 9.437175 8.868939 2.842956 4.834747 31 C 14.587527 13.102579 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182882 33 H 2.148062 3.228303 2.130206 7.348925 14.530951 34 H 5.852303 4.215806 4.461131 4.132549 11.218848 35 H 7.544678 7.008493 6.639005 5.379380 10.710223 36 H 6.048344 4.892946 4.047941 2.562484 9.713021 37 H 10.054412 8.032052 8.076297 3.348298 7.734665 38 H 11.853180 9.949969 9.785349 4.090170 5.634101 39 H 13.958137 12.179157 11.879097 5.838683 3.489160 40 H 12.516030 11.288049 10.588507 4.859943 3.492936 41 H 10.093408 8.813131 8.148620 2.473010 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149485 43 H 4.155090 2.788909 2.084426 5.108997 12.443499 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615558 1.517726 0.000000 15 C 4.686845 4.132744 2.686099 1.563381 0.000000 16 C 5.084470 5.053703 3.897170 2.591247 1.483585 17 C 5.847885 5.775374 4.999211 3.828872 2.455605 18 C 6.439365 5.931822 5.313707 4.368637 2.813880 19 C 5.895250 5.007892 4.508552 3.878459 2.422868 20 C 4.925105 3.926897 3.180542 2.682214 1.473386 21 C 5.491763 4.803319 2.599233 1.472408 1.580951 22 C 6.619235 6.183606 3.883942 2.623135 2.681559 23 C 8.507472 8.410336 6.087213 4.796357 4.887143 24 C 8.804583 8.387375 6.040889 4.837710 4.725734 25 C 10.205471 9.659031 7.320148 6.190958 5.956603 26 C 11.289883 10.874737 8.486758 7.335907 7.195376 27 C 12.582510 12.067838 9.693348 8.585894 8.363938 28 C 12.895334 12.180136 9.884479 8.852861 8.488352 29 C 11.965416 11.114254 8.908440 7.936707 7.474151 30 C 10.600770 9.810970 7.582516 6.567894 6.143277 31 C 14.292710 13.517290 11.244681 10.247857 9.844515 32 H 1.080122 3.133693 4.462259 4.879611 5.460923 33 H 3.147863 1.079564 2.879458 4.061528 4.428809 34 H 5.126833 5.450680 4.160449 2.760790 2.222187 35 H 7.508971 6.985535 6.339663 5.355439 3.795520 36 H 5.968712 4.908458 2.759577 2.182833 2.211310 37 H 9.279255 9.333675 7.032231 5.738471 5.863272 38 H 11.217913 10.984753 8.575590 7.390818 7.389235 39 H 13.433975 13.003508 10.601030 9.479387 9.313314 40 H 12.393778 11.396982 9.300608 8.416593 7.856931 41 H 9.925073 9.005157 6.882766 5.942495 5.413613 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900788 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723985 4.034377 3.615486 2.644889 22 C 3.105671 4.125777 4.617404 4.556173 3.865313 23 C 4.750425 5.575509 6.279838 6.589993 6.129373 24 C 4.831573 5.532079 5.924168 6.115350 5.739779 25 C 6.072944 6.588112 6.783675 7.001614 6.786428 26 C 7.186164 7.701119 8.006948 8.321126 8.112628 27 C 8.377405 8.781059 8.950225 9.268065 9.160133 28 C 8.614319 8.901291 8.841603 9.081883 9.078214 29 C 7.718796 7.966645 7.758219 7.896313 7.921151 30 C 6.409087 6.761190 6.653661 6.767141 6.689008 31 C 9.972636 10.183933 10.038446 10.283416 10.352337 32 H 5.621802 6.317611 7.038470 6.644149 5.774749 33 H 5.519290 6.145073 6.051956 4.955748 3.927647 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375909 4.345905 3.672895 2.713330 37 H 5.576518 6.345859 7.138294 7.554678 7.138182 38 H 7.280717 7.885999 8.374933 8.740819 8.453102 39 H 9.261392 9.674575 9.915200 10.283335 10.167975 40 H 8.182053 8.328632 7.933745 7.997213 8.113869 41 H 5.817754 6.132861 5.871370 5.859785 5.799003 42 H 4.297554 5.239020 5.254833 4.244341 2.943749 43 H 4.685357 5.886938 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032784 2.509037 1.399992 27 C 7.276738 5.973670 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213376 4.271897 2.796291 29 C 6.484776 5.518029 4.950551 3.764155 2.421228 30 C 5.125497 4.133106 3.767878 2.484989 1.399533 31 C 8.825626 7.727408 6.625281 5.707724 4.232133 32 H 6.319300 7.334491 9.050984 9.470190 10.900884 33 H 5.016718 6.466791 8.799944 8.614403 9.790476 34 H 2.972924 3.099945 4.335916 4.720482 6.054400 35 H 4.843411 5.226939 6.636058 6.188705 6.854113 36 H 1.085254 2.125795 4.475724 3.903573 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288752 4.841714 2.741831 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945138 6.153849 5.890040 4.632145 3.404443 41 H 4.471629 3.735341 4.030219 2.674308 2.145395 42 H 2.759440 4.155590 6.491567 6.216415 7.363211 43 H 3.069493 4.100687 6.082483 6.126095 7.404683 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926453 13.246257 13.629275 12.750271 11.375233 33 H 11.061261 12.185205 12.180837 11.044583 9.796903 34 H 7.024004 8.288326 8.698368 7.945585 6.617026 35 H 8.030865 8.852062 8.650818 7.577662 6.605733 36 H 6.242923 7.309312 7.307126 6.232012 4.945366 37 H 2.926792 4.257244 5.286560 5.303292 4.303137 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608541 9.725857 9.766374 8.692750 7.427748 43 H 8.476796 9.696863 9.971548 9.082847 7.770751 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088035 5.528097 6.065086 0.000000 35 H 9.758390 8.079747 7.050433 4.189702 0.000000 36 H 8.624437 6.893189 4.890311 3.982099 5.083996 37 H 6.627242 9.743405 9.777979 5.035217 7.434775 38 H 4.584662 11.783578 11.266692 6.958277 8.471183 39 H 2.673483 14.059864 13.158217 9.092093 9.804662 40 H 2.675253 13.221510 11.231837 8.530824 7.677466 41 H 4.599849 10.745040 8.923170 6.177820 5.855932 42 H 11.072861 5.192954 2.573867 4.775424 6.225501 43 H 11.332222 4.806731 3.537308 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584376 2.284669 0.000000 39 H 8.301324 4.713446 2.456810 0.000000 40 H 6.560951 6.321008 4.954261 4.298536 0.000000 41 H 4.160478 4.771163 4.292826 4.954337 2.479760 42 H 2.499288 7.500283 8.826182 10.684071 8.967536 43 H 3.207755 6.965529 8.488040 10.552072 9.535286 41 42 43 41 H 0.000000 42 H 6.627420 0.000000 43 H 7.165626 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888720124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547885034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000016 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2483 1674. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001286 -0.000000224 0.000000145 2 9 -0.000000249 -0.000001858 0.000000025 3 9 -0.000001213 0.000000743 -0.000000169 4 8 0.000001042 0.000000381 0.000000184 5 1 0.000001084 0.000000422 0.000000139 6 7 -0.000000151 0.000001279 -0.000000053 7 7 0.000000729 0.000000992 0.000000037 8 7 0.000000120 0.000001196 0.000000055 9 7 0.000000094 0.000000067 -0.000000153 10 7 -0.000000800 -0.000000805 -0.000000047 11 6 0.000000747 0.000000822 0.000000006 12 6 -0.000000183 0.000001289 -0.000000104 13 6 0.000000233 0.000001332 -0.000000022 14 6 0.000000113 0.000000194 0.000000054 15 6 0.000000018 0.000000332 0.000000075 16 6 -0.000000070 -0.000000762 0.000000090 17 6 -0.000000581 -0.000001307 0.000000010 18 6 -0.000001144 -0.000000909 -0.000000121 19 6 -0.000001386 -0.000000660 -0.000000138 20 6 -0.000001110 0.000000203 -0.000000221 21 6 0.000000050 0.000000473 -0.000000179 22 6 0.000000238 0.000000162 0.000000123 23 6 0.000001144 -0.000000530 0.000000131 24 6 0.000000465 -0.000000305 0.000000048 25 6 0.000000227 -0.000000396 0.000000037 26 6 0.000000592 -0.000000619 0.000000203 27 6 0.000000387 -0.000000604 0.000000049 28 6 -0.000000333 -0.000000552 0.000000104 29 6 -0.000000754 -0.000000484 0.000000050 30 6 -0.000000430 -0.000000188 0.000000000 31 6 -0.000000489 -0.000000819 -0.000000308 32 1 0.000000883 0.000000682 0.000000087 33 1 -0.000000713 0.000001681 -0.000000135 34 1 0.000000509 -0.000000862 0.000000088 35 1 -0.000001566 -0.000001506 -0.000000159 36 1 -0.000000416 0.000000745 -0.000000076 37 1 0.000001549 -0.000000733 0.000000215 38 1 0.000001145 -0.000000668 0.000000155 39 1 0.000000699 -0.000000863 0.000000062 40 1 -0.000001234 -0.000000343 -0.000000158 41 1 -0.000000765 -0.000000131 -0.000000091 42 1 -0.000000316 0.000001482 -0.000000074 43 1 0.000000548 0.000001648 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000077 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= -1.46D-11 DEPred=-2.22D-12 R= 6.55D+00 Trust test= 6.55D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.27881354D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R41 2.64424 -0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 -0.00000 0.00000 0.00001 0.00001 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00440 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 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0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D99 3.12383 0.00000 0.00000 0.00001 0.00001 3.12384 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00001 0.00001 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-7.332760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669621 5.269908 7.278507 2 9 0 -1.115098 8.032180 3.890036 3 9 0 3.891395 9.710676 3.949301 4 8 0 3.114504 5.648246 4.846611 5 1 0 3.310398 5.419889 3.916271 6 7 0 5.280750 7.424251 0.936296 7 7 0 4.419032 6.009514 2.463420 8 7 0 4.982843 7.078446 3.075633 9 7 0 2.048256 7.513491 8.466227 10 7 0 -0.476422 9.384237 15.405859 11 6 0 4.621238 6.267879 1.183407 12 6 0 5.485248 7.908093 2.148339 13 6 0 4.947663 7.189132 4.523451 14 6 0 3.542168 6.942824 5.040569 15 6 0 2.431928 8.037995 4.930430 16 6 0 1.069218 7.566250 4.581849 17 6 0 0.118706 8.445161 4.214031 18 6 0 0.358898 9.865663 4.401179 19 6 0 1.646215 10.254497 4.347291 20 6 0 2.669005 9.406416 4.438408 21 6 0 3.080909 7.565696 6.292470 22 6 0 2.302101 6.892502 7.351528 23 6 0 1.021427 5.485217 8.851898 24 6 0 1.322240 6.728942 9.333541 25 6 0 0.937320 7.281649 10.646630 26 6 0 0.398938 6.469735 11.652075 27 6 0 0.031644 7.005766 12.875746 28 6 0 0.204899 8.373584 13.114522 29 6 0 0.748831 9.193458 12.120335 30 6 0 1.110834 8.647271 10.898946 31 6 0 -0.171953 8.933132 14.382011 32 1 0 4.280328 5.596831 0.408722 33 1 0 5.976166 8.836694 2.397657 34 1 0 0.844821 6.509507 4.642441 35 1 0 -0.460545 10.489133 4.752921 36 1 0 3.714636 8.343863 6.705534 37 1 0 0.453375 4.697105 9.323798 38 1 0 0.273798 5.404882 11.488595 39 1 0 -0.383201 6.370496 13.650039 40 1 0 0.883751 10.252678 12.308062 41 1 0 1.533137 9.275173 10.123575 42 1 0 5.318218 8.173774 4.796081 43 1 0 5.597757 6.424160 4.956756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183295 0.000000 3 F 5.978320 5.280704 0.000000 4 O 2.853935 4.948506 4.232264 0.000000 5 H 3.744233 5.139044 4.330069 0.977780 0.000000 6 N 7.609539 7.071141 4.029422 4.810133 4.096340 7 N 5.593867 6.062426 4.023039 2.740786 1.920287 8 N 5.649106 6.225572 2.980468 2.944915 2.500910 9 N 2.566652 5.587252 5.350458 4.209233 5.165101 10 N 9.358796 11.612500 12.265281 11.762232 12.730542 11 C 6.845307 6.583628 4.476125 4.009146 3.147369 12 C 6.916478 6.827407 3.005518 4.243584 3.747895 13 C 4.692474 6.153781 2.793480 2.416450 2.485865 14 C 3.363547 4.919406 2.995635 1.377116 1.907117 15 C 3.709027 3.696464 2.427039 2.486731 2.941888 16 C 3.592442 2.338148 3.600466 2.816386 3.173759 17 C 4.677454 1.340821 3.988081 4.147010 4.407701 18 C 5.578349 2.407405 3.564652 5.057507 5.358302 19 C 5.782621 3.573882 2.344135 4.860323 5.131151 20 C 5.116212 4.063087 1.351309 3.806434 4.071413 21 C 2.869607 4.857549 3.278455 2.401718 3.209902 22 C 1.743036 4.995803 4.695008 2.912521 3.871207 23 C 1.715247 5.972591 7.080019 4.522154 5.440962 24 C 2.544133 6.104981 6.669432 4.951025 5.917195 25 C 3.990942 7.101217 7.712389 6.406899 7.375323 26 C 4.709810 8.061190 9.057244 7.373159 8.331952 27 C 6.084837 9.116552 10.094336 8.707117 9.671474 28 C 6.770324 9.324704 9.968919 9.178869 10.147722 29 C 6.299635 8.518253 8.769779 8.430421 9.386593 30 C 4.982609 7.379562 7.560417 7.045537 8.000739 31 C 8.201852 10.572738 11.223048 10.607315 11.575896 32 H 7.356400 6.867394 5.441571 4.588752 3.643484 33 H 7.422331 7.291123 2.741846 4.934844 4.592065 34 H 3.027498 2.593440 4.473203 2.436168 2.791713 35 H 6.177094 2.685076 4.493459 6.018632 6.373164 36 H 3.736253 5.599153 3.081597 3.328980 4.061160 37 H 2.447564 6.565714 8.114252 5.294476 6.158437 38 H 4.437497 8.159034 9.405734 7.228056 8.158508 39 H 6.783936 9.927464 11.114553 9.500312 10.454309 40 H 7.123342 8.932479 8.899919 9.047115 9.983317 41 H 4.914792 6.885869 6.623647 6.595579 7.520139 42 H 5.282721 6.498348 2.261620 3.352193 3.519842 43 H 4.706706 6.984701 3.837685 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626931 6.153013 0.000000 10 N 15.695694 14.242927 13.680451 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426470 12 C 1.320972 2.200158 1.341865 7.203079 14.611036 13 C 3.610250 2.432011 1.452469 4.904819 12.355808 14 C 4.483246 2.877786 2.440268 3.780551 11.381951 15 C 4.944246 3.761576 3.296691 3.595020 10.954702 16 C 5.572003 4.258218 4.221741 4.006207 11.083920 17 C 6.199395 5.243073 5.179159 4.761548 11.246913 18 C 6.495424 5.925325 5.559363 4.991118 11.046833 19 C 5.731930 5.409007 4.778859 4.963909 11.294020 20 C 4.797392 4.301408 3.553933 4.493531 11.409610 21 C 5.792055 4.344410 3.768661 2.407139 9.950656 22 C 7.092975 5.399506 5.050171 1.301007 8.877004 23 C 9.195566 7.254741 7.183066 2.305865 7.771764 24 C 9.309509 7.570089 7.258345 1.376535 6.867229 25 C 10.638435 8.983628 8.586475 2.458066 5.391642 26 C 11.814021 10.040136 9.743616 3.736215 4.832337 27 C 13.049088 11.342761 10.980067 4.875281 3.509520 28 C 13.227800 11.695885 11.193097 5.073892 2.595350 29 C 12.196357 10.810360 10.208172 4.226500 3.511739 30 C 10.869147 9.437162 8.868928 2.842945 4.834746 31 C 14.587527 13.102576 12.563677 6.476204 1.159510 32 H 2.149103 2.100317 3.130675 8.577827 16.182869 33 H 2.148062 3.228302 2.130206 7.348938 14.530968 34 H 5.852327 4.215817 4.461144 4.132503 11.218776 35 H 7.544706 7.008500 6.639017 5.379328 10.710095 36 H 6.048347 4.892943 4.047939 2.562495 9.713033 37 H 10.054405 8.032038 8.076288 3.348298 7.734675 38 H 11.853203 9.949992 9.785390 4.090189 5.634098 39 H 13.958152 12.179171 11.879128 5.838692 3.489159 40 H 12.516016 11.288030 10.588486 4.859929 3.492937 41 H 10.093394 8.813109 8.148593 2.472989 5.652676 42 H 3.932064 3.306639 2.066921 4.959697 12.149505 43 H 4.155089 2.788915 2.084426 5.109010 12.443532 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615564 1.517726 0.000000 15 C 4.686850 4.132756 2.686098 1.563382 0.000000 16 C 5.084488 5.053726 3.897173 2.591248 1.483586 17 C 5.847909 5.775405 4.999217 3.828873 2.455607 18 C 6.439383 5.931849 5.313711 4.368640 2.813882 19 C 5.895256 5.007912 4.508553 3.878460 2.422866 20 C 4.925105 3.926909 3.180544 2.682218 1.473387 21 C 5.491763 4.803323 2.599230 1.472408 1.580948 22 C 6.619234 6.183610 3.883941 2.623134 2.681553 23 C 8.507465 8.410335 6.087208 4.796351 4.887136 24 C 8.804581 8.387381 6.040896 4.837709 4.725718 25 C 10.205468 9.659040 7.320159 6.190958 5.956581 26 C 11.289887 10.874761 8.486796 7.335920 7.195345 27 C 12.582513 12.067861 9.693384 8.585903 8.363905 28 C 12.895331 12.180146 9.884495 8.852862 8.488324 29 C 11.965406 11.114249 8.908432 7.936698 7.474133 30 C 10.600761 9.810964 7.582503 6.567884 6.143264 31 C 14.292705 13.517299 11.244697 10.247857 9.844484 32 H 1.080122 3.133693 4.462259 4.879609 5.460925 33 H 3.147863 1.079564 2.879458 4.061535 4.428824 34 H 5.126854 5.450703 4.160452 2.760788 2.222188 35 H 7.508990 6.985562 6.339666 5.355442 3.795522 36 H 5.968712 4.908462 2.759573 2.182834 2.211310 37 H 9.279244 9.333671 7.032222 5.738462 5.863267 38 H 11.217927 10.984793 8.575651 7.390843 7.389204 39 H 13.433981 13.003539 10.601079 9.479402 9.313275 40 H 12.393763 11.396966 9.300583 8.416577 7.856916 41 H 9.925058 9.005137 6.882727 5.942475 5.413612 42 H 4.143625 2.666276 1.086811 2.174710 2.892604 43 H 3.900791 3.178352 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442561 2.734663 2.355608 1.331782 0.000000 21 C 2.640668 3.723978 4.034374 3.615484 2.644893 22 C 3.105650 4.125754 4.617389 4.556165 3.865313 23 C 4.750401 5.575481 6.279821 6.589983 6.129373 24 C 4.831530 5.532023 5.924124 6.115324 5.739771 25 C 6.072888 6.588036 6.783609 7.001574 6.786412 26 C 7.186078 7.700995 8.006836 8.321057 8.112601 27 C 8.377316 8.780930 8.950105 9.267990 9.160102 28 C 8.614253 8.901196 8.841514 9.081827 9.078189 29 C 7.718759 7.966596 7.758175 7.896286 7.921138 30 C 6.409060 6.761157 6.653635 6.767125 6.689002 31 C 9.972565 10.183831 10.038348 10.283353 10.352309 32 H 5.621817 6.317631 7.038484 6.644150 5.774744 33 H 5.519317 6.145108 6.051990 4.955776 3.927666 34 H 1.082004 2.111288 3.399723 3.841133 3.429484 35 H 3.303435 2.191747 1.088082 2.158246 3.326451 36 H 3.480368 4.375907 4.345907 3.672901 2.713342 37 H 5.576499 6.345837 7.138284 7.554674 7.138183 38 H 7.280615 7.885850 8.374800 8.740739 8.453072 39 H 9.261287 9.674419 9.915055 10.283245 10.167936 40 H 8.182033 8.328610 7.933728 7.997201 8.113861 41 H 5.817763 6.132881 5.871399 5.859805 5.799012 42 H 4.297555 5.239022 5.254834 4.244340 2.943749 43 H 4.685359 5.886942 6.292714 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611258 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540729 1.475755 0.000000 26 C 6.092574 4.721807 3.032780 2.509039 1.399992 27 C 7.276748 5.973675 4.413965 3.780144 2.421841 28 C 7.447450 6.309039 5.213381 4.271899 2.796293 29 C 6.484768 5.518023 4.950560 3.764155 2.421229 30 C 5.125487 4.133099 3.767888 2.484990 1.399533 31 C 8.825626 7.727407 6.625287 5.707725 4.232133 32 H 6.319298 7.334487 9.050973 9.470182 10.900875 33 H 5.016724 6.466797 8.799947 8.614414 9.790490 34 H 2.972915 3.099920 4.335884 4.720434 6.054341 35 H 4.843407 5.226923 6.636040 6.188653 6.854034 36 H 1.085254 2.125797 4.475725 3.903581 4.937005 37 H 4.931703 3.482443 1.080043 2.209837 2.943460 38 H 6.288776 4.841731 2.741819 2.737997 2.161347 39 H 8.219634 6.866920 5.077288 4.655016 3.405061 40 H 6.945122 6.153838 5.890051 4.632145 3.404443 41 H 4.471607 3.735327 4.030232 2.674308 2.145395 42 H 2.759436 4.155590 6.491564 6.216423 7.363225 43 H 3.069489 4.100686 6.082478 6.126106 7.404704 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721128 2.454593 1.435841 2.455767 3.722769 32 H 11.926447 13.246248 13.629264 12.750258 11.375222 33 H 11.061293 12.185236 12.180854 11.044582 9.796900 34 H 7.023913 8.288234 8.698301 7.945547 6.616997 35 H 8.030728 8.851913 8.650707 7.577609 6.605702 36 H 6.242954 7.309340 7.307138 6.232005 4.945355 37 H 2.926782 4.257241 5.286571 5.303311 4.303156 38 H 1.084572 2.132054 3.385496 3.870150 3.400207 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869886 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870288 3.394531 2.146827 1.083420 42 H 8.608583 9.725898 9.766392 8.692741 7.427734 43 H 8.476856 9.696921 9.971576 9.082839 7.770735 31 32 33 34 35 31 C 0.000000 32 H 15.040164 0.000000 33 H 13.469722 4.162744 0.000000 34 H 10.087964 5.528116 6.065110 0.000000 35 H 9.758268 8.079762 7.050466 4.189703 0.000000 36 H 8.624449 6.893188 4.890318 3.982092 5.083996 37 H 6.627253 9.743391 9.777977 5.035189 7.434766 38 H 4.584659 11.783578 11.266743 6.958167 8.471019 39 H 2.673483 14.059856 13.158259 9.091984 9.804481 40 H 2.675253 13.221495 11.231822 8.530802 7.677447 41 H 4.599848 10.745028 8.923149 6.177824 5.855970 42 H 11.072880 5.192954 2.573868 4.775424 6.225499 43 H 11.332252 4.806735 3.537301 4.764082 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584425 2.284632 0.000000 39 H 8.301361 4.713434 2.456807 0.000000 40 H 6.560930 6.321032 4.954260 4.298536 0.000000 41 H 4.160442 4.771187 4.292827 4.954336 2.479759 42 H 2.499283 7.500276 8.826250 10.684127 8.967508 43 H 3.207746 6.965518 8.488133 10.552152 9.535256 41 42 43 41 H 0.000000 42 H 6.627376 0.000000 43 H 7.165573 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237909 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9903145551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9562310327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000115 -0.000079 0.000054 Rot= 1.000000 0.000002 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2334 1567. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2428 2003. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001027 -0.000000307 0.000000312 2 9 -0.000000376 -0.000001998 0.000000056 3 9 -0.000001176 0.000000524 -0.000000105 4 8 0.000000861 0.000000209 -0.000000227 5 1 0.000000930 0.000000371 0.000000167 6 7 0.000000371 0.000001135 -0.000000232 7 7 0.000000867 0.000000726 0.000000203 8 7 0.000000232 0.000001102 -0.000000387 9 7 -0.000000010 0.000000021 0.000000179 10 7 -0.000000755 -0.000000815 -0.000000151 11 6 0.000000123 0.000001037 0.000000308 12 6 -0.000000416 0.000001580 0.000000229 13 6 0.000000100 0.000001152 -0.000000049 14 6 0.000000754 0.000001522 0.000000096 15 6 -0.000000823 -0.000000619 -0.000000288 16 6 -0.000000021 -0.000000562 -0.000000204 17 6 -0.000000357 -0.000000990 -0.000000143 18 6 -0.000001331 -0.000001598 -0.000000078 19 6 -0.000001359 0.000000084 -0.000000266 20 6 -0.000000594 -0.000000030 -0.000000025 21 6 -0.000000003 0.000000307 0.000000588 22 6 0.000000650 0.000000088 -0.000000167 23 6 0.000001066 -0.000000314 0.000000151 24 6 0.000000552 -0.000000284 0.000000080 25 6 0.000000195 -0.000000342 0.000000114 26 6 0.000000723 -0.000000615 -0.000000106 27 6 0.000000380 -0.000000676 0.000000178 28 6 -0.000000240 -0.000000764 -0.000000263 29 6 -0.000000738 -0.000000265 -0.000000112 30 6 -0.000000507 -0.000000501 -0.000000189 31 6 -0.000000687 -0.000000593 0.000000396 32 1 0.000001004 0.000000641 0.000000047 33 1 -0.000000738 0.000001728 -0.000000176 34 1 0.000000526 -0.000000874 0.000000082 35 1 -0.000001490 -0.000001424 -0.000000066 36 1 -0.000000373 0.000000862 -0.000000125 37 1 0.000001502 -0.000000744 0.000000250 38 1 0.000001275 -0.000000721 0.000000155 39 1 0.000000759 -0.000000905 0.000000191 40 1 -0.000001299 -0.000000258 -0.000000138 41 1 -0.000000809 -0.000000094 -0.000000139 42 1 -0.000000428 0.000001554 -0.000000124 43 1 0.000000635 0.000001653 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 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 0.000000533 RMS 0.000000131 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= 7.91D-11 DEPred=-7.33D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.38255974D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52408 0.47592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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-0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.419800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669568 5.269925 7.278492 2 9 0 -1.115093 8.032191 3.889985 3 9 0 3.891404 9.710676 3.949314 4 8 0 3.114493 5.648248 4.846610 5 1 0 3.310394 5.419889 3.916273 6 7 0 5.280770 7.424244 0.936311 7 7 0 4.419048 6.009505 2.463431 8 7 0 4.982848 7.078441 3.075646 9 7 0 2.048245 7.513492 8.466227 10 7 0 -0.476376 9.384220 15.405886 11 6 0 4.621261 6.267869 1.183419 12 6 0 5.485256 7.908089 2.148354 13 6 0 4.947658 7.189129 4.523463 14 6 0 3.542159 6.942826 5.040570 15 6 0 2.431921 8.037996 4.930419 16 6 0 1.069215 7.566255 4.581821 17 6 0 0.118709 8.445169 4.213996 18 6 0 0.358903 9.865670 4.401151 19 6 0 1.646221 10.254503 4.347277 20 6 0 2.669008 9.406418 4.438404 21 6 0 3.080890 7.565698 6.292468 22 6 0 2.302076 6.892508 7.351522 23 6 0 1.021383 5.485233 8.851887 24 6 0 1.322221 6.728948 9.333538 25 6 0 0.937315 7.281651 10.646633 26 6 0 0.398979 6.469725 11.652093 27 6 0 0.031697 7.005752 12.875770 28 6 0 0.204920 8.373576 13.114537 29 6 0 0.748808 9.193461 12.120335 30 6 0 1.110799 8.647278 10.898939 31 6 0 -0.171919 8.933118 14.382033 32 1 0 4.280361 5.596817 0.408732 33 1 0 5.976167 8.836693 2.397674 34 1 0 0.844815 6.509512 4.642408 35 1 0 -0.460543 10.489140 4.752887 36 1 0 3.714614 8.343867 6.705535 37 1 0 0.453318 4.697128 9.323783 38 1 0 0.273868 5.404868 11.488621 39 1 0 -0.383112 6.370473 13.650076 40 1 0 0.883704 10.252685 12.308054 41 1 0 1.533068 9.275187 10.123557 42 1 0 5.318212 8.173771 4.796094 43 1 0 5.597748 6.424156 4.956774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183283 0.000000 3 F 5.978316 5.280705 0.000000 4 O 2.853942 4.948506 4.232264 0.000000 5 H 3.744238 5.139041 4.330072 0.977780 0.000000 6 N 7.609542 7.071128 4.029429 4.810131 4.096339 7 N 5.593875 6.062428 4.023049 2.740787 1.920289 8 N 5.649113 6.225566 2.980472 2.944914 2.500910 9 N 2.566653 5.587284 5.350454 4.209233 5.165102 10 N 9.358794 11.612575 12.265281 11.762233 12.730544 11 C 6.845312 6.583623 4.476135 4.009146 3.147369 12 C 6.916481 6.827393 3.005519 4.243582 3.747893 13 C 4.692484 6.153779 2.793478 2.416451 2.485865 14 C 3.363553 4.919406 2.995632 1.377117 1.907118 15 C 3.709022 3.696464 2.427039 2.486729 2.941886 16 C 3.592435 2.338148 3.600466 2.816385 3.173755 17 C 4.677443 1.340821 3.988081 4.147009 4.407699 18 C 5.578334 2.407405 3.564652 5.057505 5.358300 19 C 5.782610 3.573883 2.344135 4.860323 5.131153 20 C 5.116205 4.063087 1.351309 3.806432 4.071414 21 C 2.869608 4.857552 3.278450 2.401718 3.209902 22 C 1.743036 4.995814 4.695004 2.912522 3.871208 23 C 1.715247 5.972604 7.080015 4.522159 5.440968 24 C 2.544133 6.105015 6.669428 4.951027 5.917198 25 C 3.990941 7.101266 7.712386 6.406901 7.375325 26 C 4.709809 8.061267 9.057241 7.373156 8.331951 27 C 6.084837 9.116635 10.094334 8.707115 9.671474 28 C 6.770322 9.324770 9.968918 9.178869 10.147724 29 C 6.299633 8.518294 8.769778 8.430425 9.386597 30 C 4.982607 7.379591 7.560415 7.045541 8.000743 31 C 8.201850 10.572809 11.223048 10.607316 11.575898 32 H 7.356405 6.867394 5.441584 4.588753 3.643484 33 H 7.422332 7.291103 2.741837 4.934840 4.592063 34 H 3.027496 2.593440 4.473202 2.436167 2.791707 35 H 6.177075 2.685076 4.493459 6.018629 6.373162 36 H 3.736257 5.599154 3.081587 3.328980 4.061161 37 H 2.447565 6.565722 8.114248 5.294484 6.158444 38 H 4.437496 8.159123 9.405727 7.228049 8.158503 39 H 6.783936 9.927561 11.114551 9.500308 10.454307 40 H 7.123340 8.932506 8.899920 9.047121 9.983323 41 H 4.914789 6.885870 6.623645 6.595586 7.520145 42 H 5.282729 6.498345 2.261614 3.352193 3.519842 43 H 4.706721 6.984701 3.837682 2.603983 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626933 6.153010 0.000000 10 N 15.695695 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426474 12 C 1.320973 2.200158 1.341864 7.203074 14.611029 13 C 3.610250 2.432011 1.452469 4.904813 12.355795 14 C 4.483244 2.877789 2.440268 3.780551 11.381950 15 C 4.944242 3.761579 3.296690 3.595031 10.954721 16 C 5.571993 4.258218 4.221736 4.006232 11.083963 17 C 6.199385 5.243076 5.179154 4.761576 11.246970 18 C 6.495419 5.925331 5.559360 4.991138 11.046885 19 C 5.731929 5.409016 4.778860 4.963921 11.294053 20 C 4.797392 4.301415 3.553934 4.493537 11.409627 21 C 5.792055 4.344413 3.768662 2.407138 9.950656 22 C 7.092975 5.399509 5.050172 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771762 24 C 9.309509 7.570093 7.258344 1.376535 6.867229 25 C 10.638435 8.983631 8.586472 2.458066 5.391642 26 C 11.814016 10.040133 9.743605 3.736211 4.832338 27 C 13.049084 11.342758 10.980056 4.875278 3.509521 28 C 13.227799 11.695887 11.193092 5.073892 2.595351 29 C 12.196360 10.810367 10.208174 4.226504 3.511739 30 C 10.869151 9.437169 8.868931 2.842950 4.834747 31 C 14.587527 13.102578 12.563672 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182879 33 H 2.148062 3.228302 2.130206 7.348930 14.530956 34 H 5.852314 4.215813 4.461137 4.132532 11.218822 35 H 7.544701 7.008505 6.639015 5.379349 10.710157 36 H 6.048347 4.892946 4.047940 2.562488 9.713024 37 H 10.054409 8.032047 8.076294 3.348298 7.734671 38 H 11.853193 9.949983 9.785371 4.090180 5.634100 39 H 13.958145 12.179165 11.879113 5.838688 3.489160 40 H 12.516022 11.288040 10.588493 4.859935 3.492937 41 H 10.093401 8.813120 8.148603 2.472998 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149490 43 H 4.155090 2.788911 2.084426 5.109001 12.443508 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686850 4.132750 2.686098 1.563381 0.000000 16 C 5.084483 5.053714 3.897172 2.591248 1.483586 17 C 5.847906 5.775392 4.999215 3.828873 2.455606 18 C 6.439385 5.931840 5.313709 4.368638 2.813880 19 C 5.895262 5.007905 4.508552 3.878459 2.422866 20 C 4.925110 3.926904 3.180543 2.682216 1.473387 21 C 5.491765 4.803321 2.599231 1.472408 1.580950 22 C 6.619236 6.183608 3.883942 2.623135 2.681556 23 C 8.507469 8.410336 6.087212 4.796355 4.887139 24 C 8.804584 8.387378 6.040892 4.837710 4.725727 25 C 10.205471 9.659035 7.320152 6.190958 5.956594 26 C 11.289887 10.874749 8.486777 7.335914 7.195361 27 C 12.582513 12.067849 9.693365 8.585899 8.363923 28 C 12.895334 12.180140 9.884484 8.852861 8.488341 29 C 11.965413 11.114249 8.908431 7.936702 7.474146 30 C 10.600767 9.810964 7.582505 6.567888 6.143274 31 C 14.292709 13.517293 11.244685 10.247856 9.844502 32 H 1.080122 3.133693 4.462259 4.879611 5.460928 33 H 3.147863 1.079565 2.879458 4.061531 4.428815 34 H 5.126844 5.450689 4.160450 2.760790 2.222188 35 H 7.508992 6.985553 6.339664 5.355439 3.795520 36 H 5.968713 4.908460 2.759575 2.182834 2.211310 37 H 9.279251 9.333673 7.032228 5.738467 5.863268 38 H 11.217922 10.984775 8.575624 7.390832 7.389220 39 H 13.433980 13.003524 10.601055 9.479395 9.313295 40 H 12.393772 11.396970 9.300589 8.416583 7.856928 41 H 9.925067 9.005144 6.882740 5.942483 5.413618 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900789 3.178354 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723980 4.034373 3.615482 2.644891 22 C 3.105660 4.125763 4.617391 4.556165 3.865313 23 C 4.750411 5.575489 6.279822 6.589982 6.129371 24 C 4.831553 5.532049 5.924141 6.115334 5.739775 25 C 6.072919 6.588074 6.783639 7.001591 6.786421 26 C 7.186121 7.701053 8.006884 8.321087 8.112614 27 C 8.377362 8.780993 8.950160 9.268023 9.160118 28 C 8.614291 8.901247 8.841558 9.081854 9.078204 29 C 7.718786 7.966628 7.758201 7.896302 7.921148 30 C 6.409081 6.761180 6.653651 6.767135 6.689008 31 C 9.972606 10.183886 10.038397 10.283385 10.352325 32 H 5.621816 6.317633 7.038491 6.644161 5.774753 33 H 5.519302 6.145090 6.051973 4.955762 3.927655 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375906 4.345902 3.672895 2.713335 37 H 5.576506 6.345841 7.138280 7.554670 7.138181 38 H 7.280663 7.885916 8.374856 8.740772 8.453086 39 H 9.261339 9.674492 9.915120 10.283285 10.167955 40 H 8.182053 8.328632 7.933745 7.997212 8.113869 41 H 5.817770 6.132883 5.871393 5.859801 5.799012 42 H 4.297553 5.239020 5.254832 4.244338 2.943747 43 H 4.685359 5.886941 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309038 5.213379 4.271899 2.796292 29 C 6.484771 5.518025 4.950556 3.764155 2.421228 30 C 5.125491 4.133102 3.767884 2.484989 1.399533 31 C 8.825625 7.727407 6.625284 5.707725 4.232133 32 H 6.319301 7.334491 9.050981 9.470188 10.900883 33 H 5.016720 6.466793 8.799945 8.614407 9.790481 34 H 2.972921 3.099935 4.335902 4.720463 6.054377 35 H 4.843404 5.226923 6.636037 6.188671 6.854067 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288765 4.841723 2.741825 2.737995 2.161347 39 H 8.219628 6.866916 5.077290 4.655015 3.405061 40 H 6.945128 6.153843 5.890046 4.632145 3.404443 41 H 4.471616 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155590 6.491566 6.216418 7.363216 43 H 3.069490 4.100686 6.082483 6.126099 7.404690 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246255 13.629273 12.750268 11.375231 33 H 11.061277 12.185220 12.180843 11.044578 9.796897 34 H 7.023962 8.288285 8.698343 7.945577 6.617022 35 H 8.030785 8.851978 8.650759 7.577638 6.605719 36 H 6.242938 7.309325 7.307129 6.232004 4.945356 37 H 2.926787 4.257243 5.286566 5.303303 4.303148 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608563 9.725877 9.766380 8.692740 7.427735 43 H 8.476826 9.696890 9.971556 9.082834 7.770734 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088008 5.528109 6.065095 0.000000 35 H 9.758327 8.079770 7.050450 4.189703 0.000000 36 H 8.624440 6.893190 4.890314 3.982097 5.083990 37 H 6.627248 9.743399 9.777978 5.035204 7.434758 38 H 4.584660 11.783580 11.266719 6.958222 8.471085 39 H 2.673483 14.059862 13.158238 9.092042 9.804559 40 H 2.675253 13.221507 11.231823 8.530826 7.677464 41 H 4.599849 10.745038 8.923154 6.177835 5.855959 42 H 11.072866 5.192954 2.573867 4.775423 6.225497 43 H 11.332231 4.806732 3.537305 4.764082 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584403 2.284649 0.000000 39 H 8.301343 4.713439 2.456808 0.000000 40 H 6.560934 6.321022 4.954261 4.298536 0.000000 41 H 4.160453 4.771176 4.292827 4.954337 2.479759 42 H 2.499285 7.500281 8.826219 10.684099 8.967513 43 H 3.207749 6.965526 8.488090 10.552112 9.535259 41 42 43 41 H 0.000000 42 H 6.627389 0.000000 43 H 7.165588 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894794095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553958965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000058 0.000038 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2678 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3107 507. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001177 -0.000000255 0.000000188 2 9 -0.000000294 -0.000001908 0.000000015 3 9 -0.000001139 0.000000666 -0.000000156 4 8 0.000000913 0.000000340 0.000000035 5 1 0.000001057 0.000000378 0.000000134 6 7 0.000000069 0.000001189 -0.000000070 7 7 0.000000753 0.000000837 0.000000099 8 7 0.000000239 0.000001183 -0.000000050 9 7 -0.000000007 0.000000073 0.000000044 10 7 -0.000000782 -0.000000806 -0.000000086 11 6 0.000000506 0.000000946 0.000000065 12 6 -0.000000287 0.000001457 -0.000000054 13 6 0.000000146 0.000001255 -0.000000008 14 6 0.000000407 0.000000807 0.000000082 15 6 -0.000000436 -0.000000104 -0.000000134 16 6 0.000000016 -0.000000687 -0.000000034 17 6 -0.000000463 -0.000001197 -0.000000001 18 6 -0.000001203 -0.000001208 -0.000000126 19 6 -0.000001437 -0.000000281 -0.000000208 20 6 -0.000000919 0.000000020 -0.000000062 21 6 0.000000000 0.000000412 0.000000092 22 6 0.000000483 0.000000058 -0.000000005 23 6 0.000001123 -0.000000445 0.000000178 24 6 0.000000487 -0.000000269 0.000000087 25 6 0.000000218 -0.000000383 0.000000040 26 6 0.000000699 -0.000000616 0.000000053 27 6 0.000000379 -0.000000754 0.000000085 28 6 -0.000000290 -0.000000627 -0.000000067 29 6 -0.000000728 -0.000000347 -0.000000109 30 6 -0.000000501 -0.000000343 -0.000000106 31 6 -0.000000591 -0.000000685 0.000000081 32 1 0.000000920 0.000000674 0.000000090 33 1 -0.000000721 0.000001665 -0.000000159 34 1 0.000000512 -0.000000825 0.000000096 35 1 -0.000001527 -0.000001476 -0.000000136 36 1 -0.000000405 0.000000790 -0.000000084 37 1 0.000001539 -0.000000716 0.000000226 38 1 0.000001214 -0.000000671 0.000000162 39 1 0.000000729 -0.000000873 0.000000137 40 1 -0.000001275 -0.000000299 -0.000000133 41 1 -0.000000794 -0.000000121 -0.000000088 42 1 -0.000000350 0.000001488 -0.000000106 43 1 0.000000566 0.000001657 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000030 Search for a local minimum. Step number 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= -9.69D-11 DEPred=-4.42D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.12621570D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 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0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01315 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 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0.00000 -0.00000 -0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.447408D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669570 5.269924 7.278494 2 9 0 -1.115090 8.032192 3.889978 3 9 0 3.891408 9.710676 3.949319 4 8 0 3.114491 5.648248 4.846611 5 1 0 3.310391 5.419889 3.916273 6 7 0 5.280768 7.424245 0.936312 7 7 0 4.419043 6.009507 2.463430 8 7 0 4.982847 7.078440 3.075646 9 7 0 2.048244 7.513492 8.466228 10 7 0 -0.476377 9.384220 15.405887 11 6 0 4.621256 6.267872 1.183419 12 6 0 5.485256 7.908089 2.148355 13 6 0 4.947658 7.189127 4.523464 14 6 0 3.542159 6.942825 5.040571 15 6 0 2.431921 8.037996 4.930420 16 6 0 1.069216 7.566256 4.581820 17 6 0 0.118711 8.445170 4.213991 18 6 0 0.358905 9.865671 4.401145 19 6 0 1.646223 10.254503 4.347274 20 6 0 2.669009 9.406418 4.438404 21 6 0 3.080890 7.565698 6.292469 22 6 0 2.302076 6.892507 7.351523 23 6 0 1.021385 5.485232 8.851889 24 6 0 1.322221 6.728948 9.333539 25 6 0 0.937315 7.281651 10.646634 26 6 0 0.398982 6.469724 11.652095 27 6 0 0.031700 7.005750 12.875772 28 6 0 0.204919 8.373575 13.114538 29 6 0 0.748804 9.193461 12.120335 30 6 0 1.110795 8.647279 10.898939 31 6 0 -0.171920 8.933118 14.382034 32 1 0 4.280354 5.596822 0.408731 33 1 0 5.976170 8.836691 2.397676 34 1 0 0.844815 6.509512 4.642408 35 1 0 -0.460541 10.489142 4.752877 36 1 0 3.714614 8.343867 6.705535 37 1 0 0.453320 4.697127 9.323786 38 1 0 0.273874 5.404866 11.488624 39 1 0 -0.383107 6.370472 13.650079 40 1 0 0.883697 10.252686 12.308053 41 1 0 1.533063 9.275189 10.123556 42 1 0 5.318214 8.173768 4.796096 43 1 0 5.597747 6.424153 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183290 0.000000 3 F 5.978315 5.280705 0.000000 4 O 2.853942 4.948504 4.232263 0.000000 5 H 3.744238 5.139036 4.330072 0.977780 0.000000 6 N 7.609542 7.071121 4.029429 4.810131 4.096340 7 N 5.593874 6.062419 4.023048 2.740787 1.920289 8 N 5.649113 6.225561 2.980471 2.944914 2.500911 9 N 2.566653 5.587288 5.350451 4.209233 5.165102 10 N 9.358794 11.612583 12.265279 11.762233 12.730544 11 C 6.845312 6.583613 4.476135 4.009146 3.147369 12 C 6.916481 6.827388 3.005519 4.243583 3.747894 13 C 4.692483 6.153777 2.793477 2.416450 2.485866 14 C 3.363553 4.919406 2.995631 1.377117 1.907118 15 C 3.709024 3.696463 2.427039 2.486729 2.941885 16 C 3.592439 2.338148 3.600467 2.816384 3.173753 17 C 4.677449 1.340821 3.988082 4.147008 4.407695 18 C 5.578339 2.407405 3.564652 5.057504 5.358296 19 C 5.782615 3.573883 2.344135 4.860322 5.131151 20 C 5.116207 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857553 3.278447 2.401718 3.209902 22 C 1.743036 4.995818 4.695002 2.912522 3.871207 23 C 1.715247 5.972611 7.080014 4.522159 5.440967 24 C 2.544133 6.105021 6.669426 4.951027 5.917197 25 C 3.990941 7.101273 7.712384 6.406900 7.375325 26 C 4.709809 8.061276 9.057238 7.373156 8.331950 27 C 6.084836 9.116644 10.094332 8.707115 9.671473 28 C 6.770322 9.324777 9.968915 9.178869 10.147724 29 C 6.299633 8.518299 8.769776 8.430425 9.386597 30 C 4.982607 7.379595 7.560412 7.045541 8.000743 31 C 8.201850 10.572817 11.223046 10.607316 11.575898 32 H 7.356405 6.867381 5.441583 4.588753 3.643485 33 H 7.422333 7.291101 2.741839 4.934841 4.592064 34 H 3.027499 2.593440 4.473203 2.436166 2.791705 35 H 6.177082 2.685076 4.493459 6.018629 6.373159 36 H 3.736256 5.599155 3.081583 3.328980 4.061161 37 H 2.447565 6.565731 8.114247 5.294483 6.158444 38 H 4.437495 8.159134 9.405725 7.228047 8.158502 39 H 6.783936 9.927572 11.114548 9.500308 10.454306 40 H 7.123340 8.932510 8.899918 9.047122 9.983323 41 H 4.914789 6.885873 6.623643 6.595586 7.520145 42 H 5.282728 6.498346 2.261613 3.352193 3.519843 43 H 4.706720 6.984699 3.837680 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695695 14.242928 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426473 12 C 1.320973 2.200158 1.341864 7.203074 14.611030 13 C 3.610250 2.432011 1.452469 4.904814 12.355797 14 C 4.483244 2.877788 2.440268 3.780551 11.381951 15 C 4.944241 3.761576 3.296689 3.595031 10.954722 16 C 5.571990 4.258213 4.221733 4.006233 11.083965 17 C 6.199379 5.243068 5.179150 4.761579 11.246977 18 C 6.495411 5.925323 5.559356 4.991143 11.046893 19 C 5.731923 5.409010 4.778857 4.963924 11.294058 20 C 4.797389 4.301412 3.553932 4.493537 11.409628 21 C 5.792054 4.344412 3.768661 2.407138 9.950656 22 C 7.092975 5.399508 5.050171 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771762 24 C 9.309509 7.570092 7.258344 1.376535 6.867229 25 C 10.638435 8.983630 8.586472 2.458066 5.391642 26 C 11.814015 10.040132 9.743605 3.736210 4.832338 27 C 13.049083 11.342757 10.980055 4.875278 3.509521 28 C 13.227799 11.695886 11.193093 5.073892 2.595351 29 C 12.196360 10.810366 10.208175 4.226504 3.511739 30 C 10.869150 9.437168 8.868932 2.842950 4.834747 31 C 14.587527 13.102578 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228302 2.130206 7.348930 14.530957 34 H 5.852313 4.215810 4.461136 4.132531 11.218822 35 H 7.544693 7.008497 6.639011 5.379356 10.710169 36 H 6.048346 4.892945 4.047940 2.562488 9.713025 37 H 10.054409 8.032047 8.076293 3.348298 7.734671 38 H 11.853192 9.949981 9.785370 4.090180 5.634100 39 H 13.958145 12.179165 11.879113 5.838688 3.489160 40 H 12.516023 11.288040 10.588494 4.859936 3.492937 41 H 10.093401 8.813120 8.148604 2.472998 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149491 43 H 4.155090 2.788912 2.084426 5.109002 12.443511 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615561 1.517726 0.000000 15 C 4.686848 4.132749 2.686098 1.563381 0.000000 16 C 5.084478 5.053713 3.897171 2.591248 1.483585 17 C 5.847897 5.775389 4.999214 3.828873 2.455606 18 C 6.439375 5.931835 5.313709 4.368638 2.813880 19 C 5.895255 5.007902 4.508552 3.878459 2.422867 20 C 4.925106 3.926903 3.180542 2.682216 1.473387 21 C 5.491764 4.803321 2.599232 1.472408 1.580950 22 C 6.619235 6.183608 3.883942 2.623135 2.681556 23 C 8.507469 8.410336 6.087211 4.796355 4.887140 24 C 8.804583 8.387378 6.040892 4.837710 4.725727 25 C 10.205470 9.659035 7.320152 6.190958 5.956594 26 C 11.289886 10.874749 8.486776 7.335914 7.195362 27 C 12.582512 12.067849 9.693365 8.585898 8.363924 28 C 12.895333 12.180140 9.884485 8.852861 8.488342 29 C 11.965412 11.114250 8.908433 7.936702 7.474146 30 C 10.600766 9.810965 7.582506 6.567889 6.143274 31 C 14.292708 13.517294 11.244687 10.247856 9.844503 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126842 5.450689 4.160450 2.760789 2.222188 35 H 7.508982 6.985548 6.339664 5.355440 3.795520 36 H 5.968712 4.908460 2.759576 2.182834 2.211310 37 H 9.279251 9.333673 7.032227 5.738467 5.863270 38 H 11.217921 10.984773 8.575622 7.390831 7.389220 39 H 13.433979 13.003523 10.601054 9.479395 9.313296 40 H 12.393772 11.396971 9.300591 8.416584 7.856929 41 H 9.925066 9.005145 6.882742 5.942484 5.413617 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723982 4.034375 3.615484 2.644891 22 C 3.105662 4.125766 4.617396 4.556169 3.865313 23 C 4.750415 5.575495 6.279829 6.589987 6.129373 24 C 4.831556 5.532054 5.924147 6.115338 5.739776 25 C 6.072921 6.588079 6.783647 7.001596 6.786422 26 C 7.186124 7.701060 8.006893 8.321092 8.112615 27 C 8.377365 8.781000 8.950169 9.268029 9.160119 28 C 8.614293 8.901253 8.841566 9.081860 9.078205 29 C 7.718787 7.966632 7.758208 7.896306 7.921149 30 C 6.409082 6.761184 6.653657 6.767139 6.689008 31 C 9.972609 10.183892 10.038405 10.283390 10.352326 32 H 5.621810 6.317622 7.038479 6.644152 5.774748 33 H 5.519301 6.145088 6.051971 4.955761 3.927655 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345904 3.672897 2.713335 37 H 5.576510 6.345848 7.138288 7.554675 7.138182 38 H 7.280667 7.885924 8.374865 8.740778 8.453087 39 H 9.261343 9.674500 9.915129 10.283291 10.167956 40 H 8.182054 8.328635 7.933750 7.997216 8.113870 41 H 5.817769 6.132885 5.871397 5.859804 5.799012 42 H 4.297554 5.239020 5.254833 4.244339 2.943748 43 H 4.685358 5.886940 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721804 3.032782 2.509038 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447449 6.309039 5.213379 4.271898 2.796292 29 C 6.484771 5.518026 4.950555 3.764155 2.421228 30 C 5.125491 4.133102 3.767884 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707725 4.232133 32 H 6.319300 7.334490 9.050980 9.470187 10.900882 33 H 5.016720 6.466794 8.799945 8.614408 9.790482 34 H 2.972921 3.099935 4.335903 4.720464 6.054378 35 H 4.843408 5.226930 6.636047 6.188680 6.854078 36 H 1.085254 2.125796 4.475724 3.903576 4.936998 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841723 2.741824 2.737994 2.161347 39 H 8.219627 6.866916 5.077290 4.655015 3.405061 40 H 6.945129 6.153843 5.890046 4.632145 3.404444 41 H 4.471617 3.735333 4.030226 2.674308 2.145395 42 H 2.759438 4.155590 6.491566 6.216418 7.363216 43 H 3.069491 4.100687 6.082482 6.126100 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926451 13.246254 13.629272 12.750267 11.375229 33 H 11.061276 12.185219 12.180843 11.044579 9.796899 34 H 7.023963 8.288287 8.698344 7.945577 6.617021 35 H 8.030797 8.851991 8.650771 7.577647 6.605728 36 H 6.242938 7.309325 7.307130 6.232005 4.945358 37 H 2.926786 4.257242 5.286566 5.303302 4.303147 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608562 9.725876 9.766380 8.692742 7.427737 43 H 8.476826 9.696891 9.971558 9.082837 7.770738 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.088009 5.528105 6.065096 0.000000 35 H 9.758339 8.079757 7.050448 4.189702 0.000000 36 H 8.624441 6.893189 4.890314 3.982097 5.083994 37 H 6.627248 9.743399 9.777978 5.035207 7.434768 38 H 4.584661 11.783579 11.266718 6.958224 8.471098 39 H 2.673483 14.059861 13.158238 9.092044 9.804573 40 H 2.675254 13.221505 11.231826 8.530825 7.677472 41 H 4.599849 10.745036 8.923156 6.177834 5.855965 42 H 11.072867 5.192954 2.573867 4.775423 6.225499 43 H 11.332233 4.806733 3.537304 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584402 2.284648 0.000000 39 H 8.301343 4.713439 2.456809 0.000000 40 H 6.560936 6.321021 4.954261 4.298536 0.000000 41 H 4.160455 4.771176 4.292827 4.954337 2.479759 42 H 2.499286 7.500280 8.826217 10.684098 8.967516 43 H 3.207751 6.965525 8.488088 10.552112 9.535264 41 42 43 41 H 0.000000 42 H 6.627392 0.000000 43 H 7.165592 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894324429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553489297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3313 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2932 1789. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 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 0.000001148 -0.000000232 0.000000168 2 9 -0.000000279 -0.000001884 0.000000057 3 9 -0.000001158 0.000000666 -0.000000195 4 8 0.000000931 0.000000340 0.000000080 5 1 0.000001071 0.000000399 0.000000129 6 7 0.000000038 0.000001204 -0.000000020 7 7 0.000000788 0.000000811 0.000000086 8 7 0.000000213 0.000001219 -0.000000054 9 7 0.000000100 0.000000023 0.000000068 10 7 -0.000000771 -0.000000823 -0.000000104 11 6 0.000000535 0.000000914 0.000000061 12 6 -0.000000308 0.000001473 -0.000000077 13 6 0.000000147 0.000001257 -0.000000049 14 6 0.000000375 0.000000721 -0.000000018 15 6 -0.000000350 -0.000000085 -0.000000063 16 6 0.000000001 -0.000000704 -0.000000033 17 6 -0.000000512 -0.000001264 -0.000000059 18 6 -0.000001271 -0.000001107 -0.000000088 19 6 -0.000001362 -0.000000391 -0.000000155 20 6 -0.000000911 0.000000100 -0.000000117 21 6 -0.000000048 0.000000431 0.000000071 22 6 0.000000432 0.000000096 0.000000023 23 6 0.000001103 -0.000000449 0.000000165 24 6 0.000000477 -0.000000276 0.000000064 25 6 0.000000221 -0.000000398 0.000000048 26 6 0.000000641 -0.000000580 0.000000046 27 6 0.000000372 -0.000000815 0.000000048 28 6 -0.000000281 -0.000000637 -0.000000083 29 6 -0.000000677 -0.000000333 -0.000000155 30 6 -0.000000451 -0.000000334 -0.000000062 31 6 -0.000000619 -0.000000643 0.000000135 32 1 0.000000946 0.000000654 0.000000097 33 1 -0.000000733 0.000001680 -0.000000154 34 1 0.000000521 -0.000000827 0.000000089 35 1 -0.000001532 -0.000001490 -0.000000106 36 1 -0.000000387 0.000000797 -0.000000076 37 1 0.000001527 -0.000000714 0.000000210 38 1 0.000001201 -0.000000669 0.000000178 39 1 0.000000731 -0.000000873 0.000000146 40 1 -0.000001280 -0.000000294 -0.000000130 41 1 -0.000000816 -0.000000114 -0.000000089 42 1 -0.000000344 0.000001500 -0.000000097 43 1 0.000000569 0.000001650 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000042 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 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.41886868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 -0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A26 2.03320 0.00000 0.00000 0.00000 0.00000 2.03320 A27 2.16502 -0.00000 0.00000 0.00000 0.00000 2.16502 A28 1.94406 0.00000 0.00000 -0.00000 -0.00000 1.94406 A29 2.07658 0.00000 0.00000 -0.00000 -0.00000 2.07658 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A32 2.08046 -0.00000 0.00000 -0.00000 -0.00000 2.08046 A33 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A34 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A35 2.07651 0.00000 0.00000 -0.00000 -0.00000 2.07651 A36 2.07897 -0.00000 0.00000 -0.00000 -0.00000 2.07897 A37 2.02137 0.00000 0.00000 -0.00000 -0.00000 2.02137 A38 2.06849 -0.00000 0.00000 0.00000 0.00000 2.06849 A39 2.17457 -0.00000 0.00000 0.00000 0.00000 2.17457 A40 2.15061 -0.00000 0.00000 0.00000 0.00000 2.15061 A41 2.06638 -0.00000 0.00000 0.00000 0.00000 2.06638 A42 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A43 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 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0.00000 2.10078 A63 2.07418 -0.00000 0.00000 -0.00000 -0.00000 2.07418 A64 2.08987 -0.00000 0.00000 0.00000 0.00000 2.08987 A65 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A66 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A68 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A69 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A70 2.09084 -0.00000 0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A75 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A76 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A77 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.00923 0.00000 0.00000 0.00000 0.00000 0.00923 D2 3.13708 0.00000 0.00000 0.00000 0.00000 3.13708 D3 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D4 3.12033 -0.00000 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-2.00775 D59 -0.21183 -0.00000 0.00000 0.00000 0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05912 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D64 -0.19985 0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 0.00000 0.00000 -2.82558 D68 0.51322 -0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 -0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74619 0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 0.00000 0.00000 -0.00001 -0.00001 -0.25979 D75 -0.08778 -0.00000 0.00000 -0.00002 -0.00002 -0.08780 D76 3.03933 -0.00000 0.00000 -0.00002 -0.00002 3.03932 D77 1.24047 -0.00000 0.00000 -0.00002 -0.00002 1.24044 D78 -1.91561 -0.00000 0.00000 -0.00002 -0.00002 -1.91563 D79 -2.70082 -0.00000 0.00000 -0.00002 -0.00002 -2.70084 D80 0.42630 -0.00000 0.00000 -0.00002 -0.00002 0.42628 D81 0.00953 0.00000 0.00000 0.00000 0.00000 0.00954 D82 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D83 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D85 -2.95314 -0.00000 0.00000 -0.00001 -0.00001 -2.95315 D86 0.18917 -0.00000 0.00000 -0.00001 -0.00001 0.18916 D87 0.19992 -0.00000 0.00000 -0.00001 -0.00001 0.19991 D88 -2.94095 -0.00000 0.00000 -0.00001 -0.00001 -2.94096 D89 -3.13175 0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02304 -0.00000 0.00000 -0.00000 -0.00000 0.02304 D91 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000026 0.000004 NO Predicted change in Energy=-1.331992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669538 5.269940 7.278477 2 9 0 -1.115104 8.032182 3.889979 3 9 0 3.891383 9.710683 3.949293 4 8 0 3.114495 5.648253 4.846610 5 1 0 3.310409 5.419888 3.916277 6 7 0 5.280791 7.424228 0.936317 7 7 0 4.419083 6.009489 2.463445 8 7 0 4.982858 7.078442 3.075653 9 7 0 2.048239 7.513496 8.466225 10 7 0 -0.476338 9.384207 15.405904 11 6 0 4.621303 6.267843 1.183432 12 6 0 5.485257 7.908091 2.148357 13 6 0 4.947654 7.189144 4.523469 14 6 0 3.542154 6.942834 5.040568 15 6 0 2.431911 8.037997 4.930408 16 6 0 1.069208 7.566252 4.581807 17 6 0 0.118697 8.445163 4.213990 18 6 0 0.358885 9.865665 4.401153 19 6 0 1.646201 10.254501 4.347275 20 6 0 2.668992 9.406421 4.438393 21 6 0 3.080876 7.565708 6.292462 22 6 0 2.302061 6.892516 7.351515 23 6 0 1.021358 5.485245 8.851875 24 6 0 1.322209 6.728954 9.333532 25 6 0 0.937312 7.281653 10.646632 26 6 0 0.398962 6.469728 11.652085 27 6 0 0.031690 7.005751 12.875767 28 6 0 0.204938 8.373570 13.114546 29 6 0 0.748840 9.193454 12.120350 30 6 0 1.110821 8.647275 10.898950 31 6 0 -0.171890 8.933108 14.382047 32 1 0 4.280423 5.596776 0.408749 33 1 0 5.976149 8.836706 2.397671 34 1 0 0.844813 6.509506 4.642386 35 1 0 -0.460561 10.489130 4.752897 36 1 0 3.714593 8.343880 6.705530 37 1 0 0.453286 4.697142 9.323767 38 1 0 0.273831 5.404875 11.488604 39 1 0 -0.383130 6.370473 13.650068 40 1 0 0.883755 10.252674 12.308078 41 1 0 1.533101 9.275183 10.123572 42 1 0 5.318198 8.173792 4.796094 43 1 0 5.597748 6.424181 4.956792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183255 0.000000 3 F 5.978317 5.280701 0.000000 4 O 2.853945 4.948512 4.232265 0.000000 5 H 3.744240 5.139061 4.330075 0.977780 0.000000 6 N 7.609540 7.071153 4.029435 4.810127 4.096333 7 N 5.593878 6.062468 4.023065 2.740788 1.920289 8 N 5.649115 6.225584 2.980479 2.944913 2.500907 9 N 2.566652 5.587289 5.350466 4.209233 5.165104 10 N 9.358795 11.612601 12.265297 11.762232 12.730546 11 C 6.845312 6.583666 4.476150 4.009144 3.147366 12 C 6.916480 6.827402 3.005519 4.243578 3.747887 13 C 4.692490 6.153785 2.793483 2.416452 2.485865 14 C 3.363555 4.919409 2.995636 1.377117 1.907118 15 C 3.709014 3.696464 2.427040 2.486729 2.941890 16 C 3.592419 2.338148 3.600463 2.816388 3.173767 17 C 4.677418 1.340821 3.988078 4.147014 4.407715 18 C 5.578306 2.407405 3.564652 5.057507 5.358315 19 C 5.782590 3.573881 2.344135 4.860323 5.131163 20 C 5.116196 4.063087 1.351308 3.806434 4.071421 21 C 2.869608 4.857548 3.278457 2.401718 3.209904 22 C 1.743036 4.995807 4.695011 2.912522 3.871209 23 C 1.715247 5.972585 7.080020 4.522161 5.440970 24 C 2.544133 6.105012 6.669438 4.951027 5.917199 25 C 3.990941 7.101272 7.712398 6.406901 7.375327 26 C 4.709809 8.061262 9.057251 7.373156 8.331952 27 C 6.084837 9.116638 10.094347 8.707115 9.671475 28 C 6.770323 9.324789 9.968932 9.178868 10.147726 29 C 6.299633 8.518324 8.769794 8.430424 9.386599 30 C 4.982607 7.379617 7.560429 7.045541 8.000746 31 C 8.201851 10.572833 11.223064 10.607316 11.575900 32 H 7.356406 6.867451 5.441601 4.588752 3.643483 33 H 7.422331 7.291098 2.741826 4.934835 4.592056 34 H 3.027486 2.593441 4.473198 2.436169 2.791714 35 H 6.177040 2.685078 4.493459 6.018629 6.373175 36 H 3.736259 5.599148 3.081598 3.328980 4.061161 37 H 2.447565 6.565698 8.114251 5.294485 6.158446 38 H 4.437496 8.159104 9.405737 7.228049 8.158503 39 H 6.783936 9.927557 11.114563 9.500308 10.454307 40 H 7.123341 8.932548 8.899937 9.047121 9.983326 41 H 4.914789 6.885907 6.623661 6.595586 7.520149 42 H 5.282737 6.498344 2.261616 3.352194 3.519841 43 H 4.706733 6.984708 3.837686 2.603987 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626938 6.153009 0.000000 10 N 15.695700 14.242932 13.680441 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823770 15.426483 12 C 1.320973 2.200158 1.341864 7.203073 14.611026 13 C 3.610250 2.432010 1.452469 4.904807 12.355783 14 C 4.483244 2.877795 2.440268 3.780550 11.381949 15 C 4.944248 3.761596 3.296694 3.595039 10.954735 16 C 5.572001 4.258243 4.221743 4.006243 11.083986 17 C 6.199408 5.243114 5.179170 4.761579 11.246991 18 C 6.495449 5.925371 5.559379 4.991134 11.046897 19 C 5.731956 5.409050 4.778876 4.963918 11.294062 20 C 4.797407 4.301440 3.553944 4.493543 11.409640 21 C 5.792057 4.344420 3.768663 2.407137 9.950655 22 C 7.092976 5.399514 5.050172 1.301007 8.877004 23 C 9.195568 7.254751 7.183070 2.305865 7.771763 24 C 9.309511 7.570097 7.258343 1.376535 6.867229 25 C 10.638438 8.983635 8.586470 2.458066 5.391642 26 C 11.814017 10.040135 9.743604 3.736211 4.832338 27 C 13.049086 11.342760 10.980054 4.875278 3.509521 28 C 13.227803 11.695890 11.193089 5.073891 2.595351 29 C 12.196365 10.810372 10.208170 4.226503 3.511739 30 C 10.869155 9.437174 8.868928 2.842949 4.834747 31 C 14.587532 13.102582 12.563668 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577842 16.182894 33 H 2.148062 3.228302 2.130206 7.348925 14.530948 34 H 5.852312 4.215829 4.461138 4.132550 11.218853 35 H 7.544735 7.008545 6.639032 5.379337 10.710166 36 H 6.048351 4.892952 4.047942 2.562483 9.713016 37 H 10.054408 8.032050 8.076295 3.348298 7.734673 38 H 11.853193 9.949984 9.785372 4.090182 5.634100 39 H 13.958147 12.179167 11.879112 5.838689 3.489160 40 H 12.516029 11.288046 10.588488 4.859934 3.492937 41 H 10.093407 8.813127 8.148599 2.472996 5.652677 42 H 3.932063 3.306640 2.066921 4.959686 12.149478 43 H 4.155090 2.788906 2.084426 5.108987 12.443481 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061733 3.615558 1.517726 0.000000 15 C 4.686865 4.132748 2.686096 1.563380 0.000000 16 C 5.084505 5.053714 3.897174 2.591250 1.483586 17 C 5.847945 5.775401 4.999220 3.828875 2.455606 18 C 6.439430 5.931853 5.313712 4.368637 2.813880 19 C 5.895301 5.007917 4.508553 3.878457 2.422865 20 C 4.925135 3.926908 3.180543 2.682217 1.473387 21 C 5.491771 4.803320 2.599230 1.472409 1.580950 22 C 6.619240 6.183606 3.883941 2.623135 2.681557 23 C 8.507471 8.410335 6.087213 4.796356 4.887137 24 C 8.804588 8.387376 6.040889 4.837710 4.725732 25 C 10.205477 9.659033 7.320145 6.190958 5.956602 26 C 11.289890 10.874748 8.486774 7.335915 7.195366 27 C 12.582517 12.067848 9.693359 8.585899 8.363930 28 C 12.895341 12.180137 9.884473 8.852860 8.488353 29 C 11.965422 11.114246 8.908417 7.936700 7.474161 30 C 10.600776 9.810961 7.582492 6.567887 6.143288 31 C 14.292717 13.517291 11.244674 10.247855 9.844515 32 H 1.080122 3.133693 4.462259 4.879616 5.460948 33 H 3.147863 1.079564 2.879458 4.061525 4.428804 34 H 5.126854 5.450683 4.160451 2.760791 2.222188 35 H 7.509040 6.985567 6.339664 5.355436 3.795518 36 H 5.968720 4.908461 2.759573 2.182834 2.211311 37 H 9.279252 9.333672 7.032231 5.738469 5.863265 38 H 11.217923 10.984775 8.575625 7.390834 7.389221 39 H 13.433983 13.003523 10.601051 9.479396 9.313301 40 H 12.393784 11.396966 9.300571 8.416581 7.856946 41 H 9.925079 9.005140 6.882724 5.942481 5.413635 42 H 4.143625 2.666274 1.086811 2.174709 2.892599 43 H 3.900785 3.178356 1.093416 2.121671 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442560 2.734662 2.355608 1.331782 0.000000 21 C 2.640672 3.723975 4.034363 3.615474 2.644890 22 C 3.105661 4.125755 4.617378 4.556155 3.865312 23 C 4.750406 5.575472 6.279799 6.589966 6.129367 24 C 4.831560 5.532046 5.924130 6.115326 5.739777 25 C 6.072932 6.588079 6.783635 7.001589 6.786427 26 C 7.186127 7.701049 8.006872 8.321079 8.112617 27 C 8.377373 8.780995 8.950153 9.268020 9.160123 28 C 8.614311 8.901262 8.841564 9.081859 9.078214 29 C 7.718812 7.966653 7.758217 7.896314 7.921162 30 C 6.409106 6.761202 6.653664 6.767144 6.689020 31 C 9.972629 10.183905 10.038407 10.283393 10.352337 32 H 5.621846 6.317684 7.038548 6.644209 5.774784 33 H 5.519291 6.145084 6.051971 4.955759 3.927646 34 H 1.082004 2.111288 3.399723 3.841133 3.429483 35 H 3.303434 2.191748 1.088083 2.158246 3.326451 36 H 3.480370 4.375900 4.345890 3.672885 2.713335 37 H 5.576498 6.345820 7.138253 7.554651 7.138174 38 H 7.280661 7.885901 8.374834 8.740758 8.453085 39 H 9.261346 9.674489 9.915108 10.283278 10.167959 40 H 8.182086 8.328666 7.933771 7.997231 8.113887 41 H 5.817801 6.132914 5.871416 5.859817 5.799029 42 H 4.297551 5.239017 5.254826 4.244332 2.943742 43 H 4.685362 5.886946 6.292713 5.536929 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092569 4.721805 3.032782 2.509038 1.399992 27 C 7.276743 5.973673 4.413966 3.780143 2.421841 28 C 7.447448 6.309038 5.213380 4.271899 2.796292 29 C 6.484769 5.518025 4.950557 3.764155 2.421229 30 C 5.125489 4.133101 3.767884 2.484989 1.399533 31 C 8.825625 7.727407 6.625285 5.707725 4.232134 32 H 6.319310 7.334497 9.050984 9.470196 10.900892 33 H 5.016716 6.466789 8.799942 8.614403 9.790476 34 H 2.972925 3.099943 4.335905 4.720478 6.054398 35 H 4.843390 5.226904 6.636005 6.188651 6.854055 36 H 1.085254 2.125795 4.475724 3.903574 4.936994 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288767 4.841725 2.741824 2.737995 2.161347 39 H 8.219628 6.866917 5.077290 4.655016 3.405061 40 H 6.945126 6.153842 5.890047 4.632145 3.404444 41 H 4.471613 3.735332 4.030227 2.674308 2.145395 42 H 2.759437 4.155590 6.491569 6.216416 7.363211 43 H 3.069486 4.100682 6.082485 6.126090 7.404675 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722770 32 H 11.926457 13.246263 13.629285 12.750284 11.375246 33 H 11.061274 12.185216 12.180836 11.044569 9.796889 34 H 7.023977 8.288304 8.698371 7.945611 6.617054 35 H 8.030763 8.851963 8.650760 7.577651 6.605727 36 H 6.242937 7.309322 7.307123 6.231993 4.945346 37 H 2.926786 4.257243 5.286568 5.303305 4.303150 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608562 9.725873 9.766370 8.692725 7.427722 43 H 8.476816 9.696876 9.971533 9.082805 7.770708 31 32 33 34 35 31 C 0.000000 32 H 15.040188 0.000000 33 H 13.469704 4.162744 0.000000 34 H 10.088039 5.528126 6.065081 0.000000 35 H 9.758332 8.079831 7.050449 4.189704 0.000000 36 H 8.624433 6.893199 4.890313 3.982101 5.083973 37 H 6.627250 9.743401 9.777975 5.035205 7.434721 38 H 4.584661 11.783581 11.266719 6.958227 8.471052 39 H 2.673483 14.059867 13.158236 9.092058 9.804538 40 H 2.675254 13.221527 11.231812 8.530865 7.677490 41 H 4.599849 10.745056 8.923143 6.177872 5.855980 42 H 11.072855 5.192955 2.573866 4.775421 6.225489 43 H 11.332205 4.806728 3.537310 4.764087 7.298527 36 37 38 39 40 36 H 0.000000 37 H 5.548873 0.000000 38 H 6.584406 2.284646 0.000000 39 H 8.301342 4.713439 2.456808 0.000000 40 H 6.560921 6.321024 4.954261 4.298536 0.000000 41 H 4.160438 4.771178 4.292827 4.954337 2.479759 42 H 2.499285 7.500285 8.826224 10.684098 8.967494 43 H 3.207741 6.965531 8.488089 10.552101 9.535224 41 42 43 41 H 0.000000 42 H 6.627371 0.000000 43 H 7.165556 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887803761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546968856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000018 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1182 223. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001233 -0.000000237 0.000000178 2 9 -0.000000222 -0.000001897 0.000000017 3 9 -0.000001073 0.000000685 -0.000000152 4 8 0.000000870 0.000000352 0.000000022 5 1 0.000001088 0.000000370 0.000000155 6 7 0.000000065 0.000001182 -0.000000028 7 7 0.000000686 0.000000857 0.000000116 8 7 0.000000251 0.000001190 -0.000000032 9 7 -0.000000047 0.000000127 0.000000014 10 7 -0.000000800 -0.000000783 -0.000000037 11 6 0.000000498 0.000000980 0.000000018 12 6 -0.000000217 0.000001438 -0.000000082 13 6 0.000000151 0.000001255 -0.000000021 14 6 0.000000418 0.000000774 0.000000055 15 6 -0.000000484 -0.000000125 -0.000000146 16 6 0.000000079 -0.000000730 0.000000012 17 6 -0.000000589 -0.000001107 -0.000000025 18 6 -0.000001231 -0.000001302 -0.000000137 19 6 -0.000001407 -0.000000249 -0.000000214 20 6 -0.000000979 0.000000049 -0.000000044 21 6 0.000000041 0.000000369 0.000000126 22 6 0.000000425 0.000000006 0.000000004 23 6 0.000001126 -0.000000479 0.000000185 24 6 0.000000525 -0.000000260 0.000000044 25 6 0.000000220 -0.000000378 0.000000040 26 6 0.000000691 -0.000000622 0.000000144 27 6 0.000000391 -0.000000548 0.000000153 28 6 -0.000000323 -0.000000617 0.000000017 29 6 -0.000000808 -0.000000449 0.000000021 30 6 -0.000000526 -0.000000263 -0.000000063 31 6 -0.000000495 -0.000000825 -0.000000237 32 1 0.000000887 0.000000684 0.000000093 33 1 -0.000000716 0.000001645 -0.000000163 34 1 0.000000498 -0.000000819 0.000000109 35 1 -0.000001521 -0.000001480 -0.000000177 36 1 -0.000000385 0.000000810 -0.000000071 37 1 0.000001538 -0.000000730 0.000000241 38 1 0.000001247 -0.000000705 0.000000148 39 1 0.000000775 -0.000000861 0.000000101 40 1 -0.000001300 -0.000000335 -0.000000166 41 1 -0.000000805 -0.000000121 -0.000000110 42 1 -0.000000338 0.000001501 -0.000000102 43 1 0.000000561 0.000001650 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000060 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= 5.59D-11 DEPred=-1.33D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.75971978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 -0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01315 A23 2.00439 0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 0.00000 0.00000 0.00000 0.00000 2.10732 A26 2.03320 0.00000 0.00000 -0.00000 -0.00000 2.03320 A27 2.16502 -0.00000 0.00000 -0.00000 -0.00000 2.16502 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A30 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A32 2.08046 0.00000 0.00000 0.00000 0.00000 2.08046 A33 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A34 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A35 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 0.00000 0.00000 0.00000 0.00000 2.07897 A37 2.02137 0.00000 0.00000 0.00000 0.00000 2.02138 A38 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 -0.00000 2.17457 A40 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A41 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 A42 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A43 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A44 2.19205 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2.10078 A63 2.07418 0.00000 0.00000 0.00000 0.00000 2.07418 A64 2.08987 0.00000 0.00000 -0.00000 -0.00000 2.08987 A65 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A66 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A69 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 0.00000 0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A74 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A75 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A76 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A77 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.00923 -0.00000 0.00000 -0.00000 -0.00000 0.00923 D2 3.13708 -0.00000 0.00000 -0.00001 -0.00001 3.13708 D3 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D4 3.12033 0.00000 0.00000 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0.00000 0.00000 0.00003 0.00003 -1.91560 D79 -2.70084 0.00000 0.00000 0.00003 0.00003 -2.70081 D80 0.42628 0.00000 0.00000 0.00002 0.00002 0.42630 D81 0.00954 -0.00000 0.00000 -0.00000 -0.00000 0.00953 D82 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D83 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11980 D84 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D85 -2.95315 0.00000 0.00000 0.00003 0.00003 -2.95313 D86 0.18916 0.00000 0.00000 0.00003 0.00003 0.18919 D87 0.19991 0.00000 0.00000 0.00003 0.00003 0.19994 D88 -2.94096 0.00000 0.00000 0.00003 0.00003 -2.94093 D89 -3.13176 0.00000 0.00000 0.00000 0.00000 -3.13175 D90 0.02304 0.00000 0.00000 0.00000 0.00000 0.02304 D91 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.097011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669576 5.269918 7.278500 2 9 0 -1.115082 8.032200 3.889973 3 9 0 3.891422 9.710672 3.949335 4 8 0 3.114487 5.648246 4.846610 5 1 0 3.310381 5.419890 3.916270 6 7 0 5.280760 7.424252 0.936310 7 7 0 4.419025 6.009514 2.463424 8 7 0 4.982842 7.078438 3.075643 9 7 0 2.048247 7.513490 8.466230 10 7 0 -0.476392 9.384224 15.405881 11 6 0 4.621236 6.267884 1.183413 12 6 0 5.485257 7.908087 2.148355 13 6 0 4.947659 7.189118 4.523462 14 6 0 3.542161 6.942821 5.040573 15 6 0 2.431925 8.037995 4.930424 16 6 0 1.069220 7.566259 4.581822 17 6 0 0.118720 8.445175 4.213988 18 6 0 0.358917 9.865675 4.401140 19 6 0 1.646236 10.254506 4.347273 20 6 0 2.669019 9.406416 4.438411 21 6 0 3.080895 7.565693 6.292472 22 6 0 2.302080 6.892503 7.351526 23 6 0 1.021391 5.485228 8.851894 24 6 0 1.322225 6.728945 9.333542 25 6 0 0.937316 7.281650 10.646636 26 6 0 0.399001 6.469720 11.652104 27 6 0 0.031714 7.005748 12.875779 28 6 0 0.204912 8.373577 13.114536 29 6 0 0.748779 9.193466 12.120325 30 6 0 1.110775 8.647282 10.898931 31 6 0 -0.171931 8.933121 14.382030 32 1 0 4.280325 5.596843 0.408723 33 1 0 5.976181 8.836683 2.397680 34 1 0 0.844815 6.509517 4.642413 35 1 0 -0.460529 10.489149 4.752867 36 1 0 3.714621 8.343860 6.705538 37 1 0 0.453326 4.697124 9.323792 38 1 0 0.273912 5.404859 11.488639 39 1 0 -0.383077 6.370467 13.650092 40 1 0 0.883656 10.252694 12.308037 41 1 0 1.533029 9.275194 10.123543 42 1 0 5.318222 8.173755 4.796098 43 1 0 5.597745 6.424137 4.956765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183303 0.000000 3 F 5.978313 5.280708 0.000000 4 O 2.853942 4.948500 4.232261 0.000000 5 H 3.744238 5.139025 4.330070 0.977780 0.000000 6 N 7.609545 7.071105 4.029428 4.810133 4.096343 7 N 5.593874 6.062396 4.023041 2.740787 1.920289 8 N 5.649113 6.225550 2.980467 2.944915 2.500912 9 N 2.566653 5.587293 5.350443 4.209234 5.165102 10 N 9.358793 11.612581 12.265269 11.762234 12.730544 11 C 6.845313 6.583588 4.476129 4.009147 3.147371 12 C 6.916483 6.827380 3.005520 4.243585 3.747897 13 C 4.692482 6.153774 2.793473 2.416450 2.485866 14 C 3.363553 4.919404 2.995627 1.377117 1.907118 15 C 3.709027 3.696463 2.427038 2.486728 2.941882 16 C 3.592447 2.338147 3.600468 2.816382 3.173746 17 C 4.677461 1.340821 3.988083 4.147005 4.407685 18 C 5.578352 2.407404 3.564652 5.057502 5.358287 19 C 5.782624 3.573884 2.344135 4.860322 5.131145 20 C 5.116210 4.063087 1.351309 3.806431 4.071409 21 C 2.869608 4.857556 3.278442 2.401717 3.209901 22 C 1.743036 4.995825 4.694996 2.912522 3.871207 23 C 1.715247 5.972624 7.080010 4.522160 5.440968 24 C 2.544133 6.105029 6.669419 4.951027 5.917197 25 C 3.990941 7.101279 7.712375 6.406901 7.375325 26 C 4.709808 8.061294 9.057230 7.373156 8.331950 27 C 6.084836 9.116658 10.094323 8.707115 9.671473 28 C 6.770321 9.324778 9.968906 9.178870 10.147723 29 C 6.299632 8.518287 8.769766 8.430426 9.386597 30 C 4.982607 7.379584 7.560403 7.045543 8.000743 31 C 8.201850 10.572816 11.223036 10.607317 11.575898 32 H 7.356407 6.867349 5.441577 4.588754 3.643486 33 H 7.422335 7.291100 2.741844 4.934843 4.592067 34 H 3.027505 2.593439 4.473205 2.436164 2.791700 35 H 6.177098 2.685075 4.493459 6.018628 6.373151 36 H 3.736256 5.599158 3.081573 3.328980 4.061161 37 H 2.447566 6.565746 8.114244 5.294485 6.158445 38 H 4.437495 8.159164 9.405717 7.228046 8.158501 39 H 6.783935 9.927593 11.114540 9.500308 10.454306 40 H 7.123340 8.932489 8.899908 9.047123 9.983323 41 H 4.914789 6.885849 6.623632 6.595588 7.520145 42 H 5.282727 6.498346 2.261609 3.352193 3.519843 43 H 4.706717 6.984695 3.837677 2.603980 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626931 6.153011 0.000000 10 N 15.695693 14.242927 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823760 15.426470 12 C 1.320973 2.200158 1.341864 7.203075 14.611031 13 C 3.610250 2.432011 1.452469 4.904816 12.355802 14 C 4.483244 2.877786 2.440267 3.780551 11.381951 15 C 4.944238 3.761568 3.296686 3.595029 10.954717 16 C 5.571983 4.258199 4.221728 4.006233 11.083960 17 C 6.199364 5.243048 5.179140 4.761583 11.246975 18 C 6.495393 5.925302 5.559345 4.991149 11.046894 19 C 5.731908 5.408992 4.778848 4.963928 11.294058 20 C 4.797382 4.301399 3.553927 4.493535 11.409623 21 C 5.792053 4.344409 3.768661 2.407137 9.950657 22 C 7.092975 5.399506 5.050172 1.301007 8.877005 23 C 9.195570 7.254747 7.183070 2.305865 7.771761 24 C 9.309509 7.570091 7.258344 1.376535 6.867229 25 C 10.638434 8.983629 8.586472 2.458066 5.391642 26 C 11.814014 10.040130 9.743603 3.736209 4.832338 27 C 13.049082 11.342756 10.980055 4.875277 3.509521 28 C 13.227797 11.695885 11.193094 5.073892 2.595351 29 C 12.196358 10.810365 10.208178 4.226506 3.511739 30 C 10.869149 9.437167 8.868935 2.842952 4.834747 31 C 14.587525 13.102577 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182872 33 H 2.148062 3.228302 2.130206 7.348932 14.530960 34 H 5.852312 4.215801 4.461133 4.132527 11.218813 35 H 7.544674 7.008476 6.639000 5.379366 10.710174 36 H 6.048344 4.892943 4.047940 2.562489 9.713027 37 H 10.054412 8.032048 8.076295 3.348298 7.734668 38 H 11.853190 9.949979 9.785366 4.090177 5.634101 39 H 13.958143 12.179163 11.879111 5.838687 3.489160 40 H 12.516021 11.288039 10.588500 4.859938 3.492936 41 H 10.093400 8.813119 8.148609 2.473002 5.652677 42 H 3.932063 3.306639 2.066921 4.959693 12.149497 43 H 4.155089 2.788914 2.084426 5.109009 12.443524 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061727 3.615562 1.517726 0.000000 15 C 4.686840 4.132749 2.686099 1.563381 0.000000 16 C 5.084465 5.053710 3.897170 2.591247 1.483585 17 C 5.847874 5.775381 4.999211 3.828872 2.455605 18 C 6.439350 5.931825 5.313706 4.368637 2.813880 19 C 5.895234 5.007894 4.508551 3.878460 2.422868 20 C 4.925093 3.926899 3.180542 2.682215 1.473386 21 C 5.491761 4.803321 2.599233 1.472408 1.580951 22 C 6.619234 6.183608 3.883943 2.623135 2.681557 23 C 8.507470 8.410338 6.087212 4.796355 4.887142 24 C 8.804581 8.387378 6.040894 4.837710 4.725726 25 C 10.205468 9.659035 7.320155 6.190958 5.956592 26 C 11.289884 10.874747 8.486775 7.335912 7.195362 27 C 12.582510 12.067848 9.693365 8.585898 8.363923 28 C 12.895330 12.180141 9.884489 8.852862 8.488338 29 C 11.965408 11.114252 8.908441 7.936704 7.474140 30 C 10.600763 9.810968 7.582515 6.567891 6.143268 31 C 14.292705 13.517295 11.244692 10.247857 9.844499 32 H 1.080122 3.133693 4.462259 4.879608 5.460914 33 H 3.147863 1.079564 2.879458 4.061533 4.428820 34 H 5.126834 5.450690 4.160449 2.760789 2.222187 35 H 7.508956 6.985538 6.339664 5.355441 3.795521 36 H 5.968709 4.908459 2.759578 2.182833 2.211310 37 H 9.279253 9.333676 7.032228 5.738468 5.863271 38 H 11.217920 10.984770 8.575615 7.390827 7.389222 39 H 13.433978 13.003521 10.601052 9.479393 9.313297 40 H 12.393767 11.396976 9.300604 8.416587 7.856921 41 H 9.925062 9.005149 6.882755 5.942487 5.413608 42 H 4.143624 2.666275 1.086811 2.174710 2.892608 43 H 3.900790 3.178352 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640674 3.723985 4.034380 3.615489 2.644891 22 C 3.105665 4.125773 4.617404 4.556175 3.865314 23 C 4.750420 5.575507 6.279841 6.589996 6.129374 24 C 4.831557 5.532061 5.924156 6.115344 5.739775 25 C 6.072921 6.588084 6.783653 7.001600 6.786419 26 C 7.186130 7.701074 8.006909 8.321102 8.112616 27 C 8.377369 8.781010 8.950182 9.268037 9.160118 28 C 8.614290 8.901253 8.841569 9.081861 9.078200 29 C 7.718777 7.966623 7.758201 7.896301 7.921141 30 C 6.409072 6.761175 6.653651 6.767134 6.689001 31 C 9.972604 10.183891 10.038407 10.283391 10.352322 32 H 5.621792 6.317594 7.038449 6.644127 5.774733 33 H 5.519304 6.145088 6.051969 4.955760 3.927658 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375911 4.345909 3.672900 2.713333 37 H 5.576516 6.345860 7.138300 7.554685 7.138184 38 H 7.280679 7.885947 8.374888 8.740792 8.453089 39 H 9.261350 9.674517 9.915148 10.283302 10.167957 40 H 8.182039 8.328618 7.933736 7.997205 8.113860 41 H 5.817752 6.132866 5.871380 5.859791 5.799002 42 H 4.297555 5.239021 5.254835 4.244342 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721803 3.032782 2.509037 1.399992 27 C 7.276742 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484773 5.518027 4.950554 3.764155 2.421228 30 C 5.125493 4.133103 3.767882 2.484989 1.399533 31 C 8.825626 7.727408 6.625283 5.707725 4.232133 32 H 6.319296 7.334487 9.050980 9.470185 10.900878 33 H 5.016722 6.466796 8.799947 8.614409 9.790483 34 H 2.972920 3.099935 4.335905 4.720461 6.054373 35 H 4.843415 5.226941 6.636063 6.188694 6.854089 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209837 2.943456 38 H 6.288760 4.841720 2.741825 2.737993 2.161346 39 H 8.219625 6.866915 5.077291 4.655015 3.405061 40 H 6.945132 6.153845 5.890044 4.632145 3.404443 41 H 4.471620 3.735336 4.030224 2.674308 2.145395 42 H 2.759440 4.155591 6.491565 6.216419 7.363218 43 H 3.069494 4.100690 6.082483 6.126105 7.404699 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926449 13.246252 13.629267 12.750260 11.375223 33 H 11.061275 12.185219 12.180846 11.044585 9.796904 34 H 7.023965 8.288286 8.698336 7.945563 6.617008 35 H 8.030820 8.852011 8.650778 7.577643 6.605724 36 H 6.242935 7.309324 7.307132 6.232011 4.945364 37 H 2.926787 4.257242 5.286563 5.303299 4.303144 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608559 9.725875 9.766385 8.692751 7.427746 43 H 8.476826 9.696894 9.971569 9.082855 7.770754 31 32 33 34 35 31 C 0.000000 32 H 15.040167 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.088000 5.528095 6.065101 0.000000 35 H 9.758345 8.079724 7.050446 4.189702 0.000000 36 H 8.624444 6.893186 4.890314 3.982096 5.084002 37 H 6.627245 9.743401 9.777980 5.035209 7.434786 38 H 4.584661 11.783579 11.266713 6.958233 8.471130 39 H 2.673483 14.059860 13.158236 9.092048 9.804599 40 H 2.675253 13.221497 11.231833 8.530807 7.677457 41 H 4.599849 10.745028 8.923164 6.177814 5.855948 42 H 11.072872 5.192954 2.573867 4.775425 6.225503 43 H 11.332245 4.806734 3.537302 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584395 2.284653 0.000000 39 H 8.301339 4.713440 2.456809 0.000000 40 H 6.560945 6.321017 4.954261 4.298536 0.000000 41 H 4.160466 4.771172 4.292826 4.954337 2.479759 42 H 2.499287 7.500279 8.826208 10.684094 8.967530 43 H 3.207756 6.965526 8.488080 10.552111 9.535287 41 42 43 41 H 0.000000 42 H 6.627407 0.000000 43 H 7.165615 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237903 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896371429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9555536198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000015 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2491 1736. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001179 -0.000000218 0.000000146 2 9 -0.000000299 -0.000001868 0.000000031 3 9 -0.000001114 0.000000712 -0.000000184 4 8 0.000001018 0.000000373 0.000000182 5 1 0.000001057 0.000000424 0.000000111 6 7 -0.000000090 0.000001256 -0.000000082 7 7 0.000000756 0.000000893 0.000000007 8 7 0.000000220 0.000001240 0.000000048 9 7 0.000000174 0.000000000 0.000000022 10 7 -0.000000772 -0.000000825 -0.000000063 11 6 0.000000616 0.000000822 0.000000048 12 6 -0.000000266 0.000001367 -0.000000058 13 6 0.000000140 0.000001321 -0.000000035 14 6 0.000000222 0.000000472 -0.000000064 15 6 -0.000000034 0.000000068 0.000000060 16 6 -0.000000122 -0.000000718 0.000000066 17 6 -0.000000434 -0.000001324 -0.000000043 18 6 -0.000001090 -0.000000829 -0.000000124 19 6 -0.000001536 -0.000000716 -0.000000103 20 6 -0.000001108 0.000000193 -0.000000165 21 6 -0.000000037 0.000000504 -0.000000143 22 6 0.000000311 0.000000161 0.000000061 23 6 0.000001108 -0.000000495 0.000000125 24 6 0.000000444 -0.000000286 0.000000078 25 6 0.000000218 -0.000000412 0.000000039 26 6 0.000000615 -0.000000606 0.000000128 27 6 0.000000443 -0.000000780 0.000000029 28 6 -0.000000294 -0.000000566 0.000000015 29 6 -0.000000734 -0.000000383 -0.000000104 30 6 -0.000000449 -0.000000239 -0.000000008 31 6 -0.000000575 -0.000000705 -0.000000087 32 1 0.000000948 0.000000663 0.000000103 33 1 -0.000000709 0.000001703 -0.000000125 34 1 0.000000540 -0.000000830 0.000000076 35 1 -0.000001535 -0.000001532 -0.000000129 36 1 -0.000000403 0.000000766 -0.000000077 37 1 0.000001536 -0.000000719 0.000000200 38 1 0.000001180 -0.000000653 0.000000197 39 1 0.000000733 -0.000000889 0.000000117 40 1 -0.000001269 -0.000000315 -0.000000158 41 1 -0.000000832 -0.000000114 -0.000000097 42 1 -0.000000337 0.000001458 -0.000000084 43 1 0.000000578 0.000001629 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001868 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000037 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= -8.64D-12 DEPred=-3.10D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.20025342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 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2.08370 A44 2.19205 -0.00000 0.00000 0.00000 0.00000 2.19205 A45 2.03087 0.00000 0.00000 0.00000 0.00000 2.03087 A46 2.13825 -0.00000 0.00000 0.00000 0.00000 2.13825 A47 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A48 1.94102 0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.99262 0.00000 0.00000 -0.00000 -0.00000 1.99262 A50 2.19643 -0.00000 0.00000 0.00000 0.00000 2.19643 A51 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A52 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A53 2.10360 -0.00000 0.00000 -0.00000 -0.00000 2.10360 A54 2.24668 0.00000 0.00000 0.00000 0.00000 2.24668 A55 1.99604 -0.00000 0.00000 -0.00000 -0.00000 1.99604 A56 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A57 2.21024 0.00000 0.00000 0.00000 0.00000 2.21024 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A60 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A61 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A62 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A63 2.07418 -0.00000 0.00000 -0.00000 -0.00000 2.07418 A64 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A65 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A66 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A67 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A68 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A69 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A70 2.09084 -0.00000 0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A72 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A73 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A76 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.00923 0.00000 0.00000 0.00000 0.00000 0.00923 D2 3.13708 0.00000 0.00000 0.00000 0.00000 3.13708 D3 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D4 3.12033 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-2.00776 D59 -0.21183 -0.00000 0.00000 0.00000 0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19985 -0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 -0.00000 0.00000 -0.00000 -0.00000 -0.25979 D75 -0.08777 -0.00000 0.00000 -0.00002 -0.00002 -0.08779 D76 3.03934 -0.00000 0.00000 -0.00002 -0.00002 3.03932 D77 1.24047 -0.00000 0.00000 -0.00002 -0.00002 1.24045 D78 -1.91560 -0.00000 0.00000 -0.00002 -0.00002 -1.91562 D79 -2.70081 -0.00000 0.00000 -0.00002 -0.00002 -2.70083 D80 0.42630 -0.00000 0.00000 -0.00002 -0.00002 0.42629 D81 0.00953 0.00000 0.00000 0.00000 0.00000 0.00953 D82 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D83 -3.11980 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 0.00000 0.00000 -0.00000 -0.00000 0.01077 D85 -2.95313 -0.00000 0.00000 -0.00000 -0.00000 -2.95313 D86 0.18919 -0.00000 0.00000 -0.00000 -0.00000 0.18918 D87 0.19994 -0.00000 0.00000 -0.00000 -0.00000 0.19993 D88 -2.94093 -0.00000 0.00000 -0.00000 -0.00000 -2.94094 D89 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02304 -0.00000 0.00000 -0.00000 -0.00000 0.02304 D91 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000022 0.000004 NO Predicted change in Energy=-8.130952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669543 5.269933 7.278484 2 9 0 -1.115092 8.032192 3.889961 3 9 0 3.891404 9.710678 3.949316 4 8 0 3.114489 5.648250 4.846610 5 1 0 3.310395 5.419888 3.916275 6 7 0 5.280780 7.424240 0.936318 7 7 0 4.419059 6.009500 2.463438 8 7 0 4.982852 7.078439 3.075652 9 7 0 2.048240 7.513493 8.466227 10 7 0 -0.476351 9.384212 15.405900 11 6 0 4.621276 6.267862 1.183426 12 6 0 5.485259 7.908089 2.148360 13 6 0 4.947656 7.189131 4.523470 14 6 0 3.542155 6.942828 5.040571 15 6 0 2.431916 8.037996 4.930413 16 6 0 1.069213 7.566256 4.581807 17 6 0 0.118708 8.445170 4.213978 18 6 0 0.358900 9.865670 4.401138 19 6 0 1.646218 10.254504 4.347270 20 6 0 2.669005 9.406419 4.438400 21 6 0 3.080880 7.565701 6.292466 22 6 0 2.302064 6.892511 7.351519 23 6 0 1.021363 5.485240 8.851882 24 6 0 1.322211 6.728951 9.333536 25 6 0 0.937313 7.281652 10.646635 26 6 0 0.398988 6.469723 11.652098 27 6 0 0.031713 7.005747 12.875778 28 6 0 0.204932 8.373571 13.114545 29 6 0 0.748808 9.193460 12.120339 30 6 0 1.110792 8.647280 10.898940 31 6 0 -0.171900 8.933111 14.382044 32 1 0 4.280383 5.596807 0.408739 33 1 0 5.976165 8.836695 2.397681 34 1 0 0.844813 6.509512 4.642391 35 1 0 -0.460547 10.489139 4.752871 36 1 0 3.714601 8.343871 6.705534 37 1 0 0.453292 4.697139 9.323776 38 1 0 0.273883 5.404864 11.488626 39 1 0 -0.383086 6.370466 13.650088 40 1 0 0.883700 10.252684 12.308058 41 1 0 1.533053 9.275191 10.123555 42 1 0 5.318208 8.173773 4.796100 43 1 0 5.597744 6.424159 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183276 0.000000 3 F 5.978314 5.280704 0.000000 4 O 2.853945 4.948506 4.232264 0.000000 5 H 3.744241 5.139042 4.330073 0.977780 0.000000 6 N 7.609543 7.071124 4.029432 4.810130 4.096338 7 N 5.593878 6.062432 4.023055 2.740788 1.920290 8 N 5.649116 6.225566 2.980474 2.944914 2.500910 9 N 2.566653 5.587300 5.350454 4.209233 5.165103 10 N 9.358794 11.612613 12.265283 11.762233 12.730545 11 C 6.845314 6.583624 4.476141 4.009145 3.147368 12 C 6.916482 6.827387 3.005519 4.243581 3.747892 13 C 4.692488 6.153779 2.793478 2.416451 2.485865 14 C 3.363556 4.919406 2.995631 1.377117 1.907118 15 C 3.709019 3.696463 2.427039 2.486728 2.941886 16 C 3.592431 2.338148 3.600466 2.816384 3.173756 17 C 4.677436 1.340821 3.988081 4.147009 4.407700 18 C 5.578325 2.407405 3.564652 5.057504 5.358301 19 C 5.782603 3.573883 2.344135 4.860322 5.131154 20 C 5.116201 4.063087 1.351309 3.806432 4.071415 21 C 2.869609 4.857553 3.278449 2.401717 3.209903 22 C 1.743036 4.995819 4.695003 2.912522 3.871208 23 C 1.715247 5.972609 7.080014 4.522161 5.440970 24 C 2.544133 6.105030 6.669428 4.951028 5.917199 25 C 3.990941 7.101290 7.712386 6.406901 7.375326 26 C 4.709809 8.061297 9.057241 7.373155 8.331951 27 C 6.084836 9.116669 10.094335 8.707114 9.671474 28 C 6.770322 9.324803 9.968919 9.178869 10.147725 29 C 6.299632 8.518320 8.769780 8.430426 9.386599 30 C 4.982607 7.379612 7.560416 7.045543 8.000745 31 C 8.201850 10.572846 11.223050 10.607316 11.575899 32 H 7.356407 6.867398 5.441592 4.588753 3.643485 33 H 7.422333 7.291094 2.741833 4.934839 4.592061 34 H 3.027495 2.593440 4.473202 2.436166 2.791706 35 H 6.177064 2.685077 4.493459 6.018627 6.373163 36 H 3.736258 5.599154 3.081584 3.328980 4.061161 37 H 2.447565 6.565725 8.114247 5.294487 6.158447 38 H 4.437496 8.159155 9.405726 7.228046 8.158501 39 H 6.783936 9.927600 11.114551 9.500307 10.454306 40 H 7.123340 8.932531 8.899922 9.047123 9.983326 41 H 4.914789 6.885885 6.623646 6.595588 7.520148 42 H 5.282734 6.498345 2.261613 3.352193 3.519842 43 H 4.706728 6.984701 3.837681 2.603983 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626935 6.153009 0.000000 10 N 15.695695 14.242929 13.680442 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320973 2.200158 1.341864 7.203072 14.611026 13 C 3.610250 2.432010 1.452469 4.904810 12.355788 14 C 4.483243 2.877791 2.440268 3.780550 11.381950 15 C 4.944241 3.761583 3.296690 3.595037 10.954731 16 C 5.571989 4.258221 4.221735 4.006245 11.083984 17 C 6.199382 5.243081 5.179154 4.761589 11.246999 18 C 6.495419 5.925337 5.559362 4.991148 11.046911 19 C 5.731931 5.409023 4.778862 4.963927 11.294069 20 C 4.797393 4.301421 3.553936 4.493541 11.409636 21 C 5.792054 4.344415 3.768662 2.407137 9.950655 22 C 7.092975 5.399511 5.050172 1.301007 8.877004 23 C 9.195569 7.254750 7.183071 2.305865 7.771762 24 C 9.309510 7.570094 7.258343 1.376535 6.867229 25 C 10.638435 8.983632 8.586470 2.458066 5.391642 26 C 11.814015 10.040132 9.743602 3.736209 4.832338 27 C 13.049083 11.342758 10.980052 4.875277 3.509521 28 C 13.227799 11.695888 11.193090 5.073891 2.595351 29 C 12.196362 10.810369 10.208173 4.226505 3.511739 30 C 10.869152 9.437172 8.868931 2.842951 4.834747 31 C 14.587528 13.102579 12.563669 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182885 33 H 2.148062 3.228302 2.130206 7.348926 14.530950 34 H 5.852308 4.215814 4.461134 4.132546 11.218845 35 H 7.544702 7.008511 6.639016 5.379358 10.710188 36 H 6.048347 4.892948 4.047941 2.562484 9.713019 37 H 10.054410 8.032051 8.076296 3.348298 7.734670 38 H 11.853190 9.949980 9.785366 4.090178 5.634100 39 H 13.958143 12.179164 11.879108 5.838687 3.489160 40 H 12.516025 11.288044 10.588494 4.859937 3.492936 41 H 10.093404 8.813125 8.148605 2.473000 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149482 43 H 4.155090 2.788909 2.084426 5.108994 12.443495 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615559 1.517726 0.000000 15 C 4.686852 4.132747 2.686098 1.563380 0.000000 16 C 5.084483 5.053709 3.897171 2.591248 1.483586 17 C 5.847908 5.775388 4.999215 3.828873 2.455606 18 C 6.439389 5.931837 5.313709 4.368637 2.813880 19 C 5.895268 5.007904 4.508552 3.878458 2.422866 20 C 4.925115 3.926902 3.180543 2.682216 1.473387 21 C 5.491766 4.803320 2.599232 1.472408 1.580950 22 C 6.619237 6.183607 3.883942 2.623135 2.681558 23 C 8.507472 8.410336 6.087213 4.796357 4.887140 24 C 8.804585 8.387376 6.040890 4.837710 4.725731 25 C 10.205473 9.659033 7.320148 6.190958 5.956600 26 C 11.289887 10.874745 8.486770 7.335913 7.195368 27 C 12.582514 12.067845 9.693358 8.585897 8.363931 28 C 12.895336 12.180137 9.884478 8.852860 8.488350 29 C 11.965416 11.114248 8.908427 7.936702 7.474154 30 C 10.600770 9.810964 7.582502 6.567889 6.143282 31 C 14.292711 13.517290 11.244679 10.247856 9.844512 32 H 1.080122 3.133693 4.462259 4.879612 5.460931 33 H 3.147863 1.079564 2.879458 4.061528 4.428809 34 H 5.126841 5.450683 4.160450 2.760790 2.222188 35 H 7.508997 6.985550 6.339664 5.355438 3.795519 36 H 5.968714 4.908459 2.759575 2.182834 2.211310 37 H 9.279254 9.333674 7.032231 5.738470 5.863268 38 H 11.217920 10.984769 8.575615 7.390829 7.389225 39 H 13.433980 13.003518 10.601046 9.479393 9.313303 40 H 12.393777 11.396970 9.300587 8.416585 7.856937 41 H 9.925072 9.005145 6.882740 5.942485 5.413624 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900788 3.178355 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723981 4.034372 3.615480 2.644890 22 C 3.105665 4.125767 4.617392 4.556165 3.865312 23 C 4.750415 5.575492 6.279821 6.589980 6.129370 24 C 4.831564 5.532061 5.924148 6.115337 5.739777 25 C 6.072934 6.588092 6.783653 7.001600 6.786426 26 C 7.186139 7.701076 8.006903 8.321097 8.112620 27 C 8.377382 8.781018 8.950182 9.268037 9.160125 28 C 8.614311 8.901272 8.841580 9.081868 9.078211 29 C 7.718802 7.966649 7.758219 7.896313 7.921155 30 C 6.409096 6.761198 6.653665 6.767144 6.689013 31 C 9.972627 10.183913 10.038421 10.283400 10.352334 32 H 5.621818 6.317638 7.038499 6.644169 5.774760 33 H 5.519294 6.145082 6.051966 4.955756 3.927649 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375906 4.345899 3.672891 2.713333 37 H 5.576509 6.345842 7.138277 7.554666 7.138179 38 H 7.280680 7.885939 8.374874 8.740782 8.453090 39 H 9.261360 9.674521 9.915144 10.283299 10.167962 40 H 8.182070 8.328652 7.933762 7.997224 8.113877 41 H 5.817781 6.132895 5.871402 5.859806 5.799016 42 H 4.297553 5.239019 5.254831 4.244337 2.943746 43 H 4.685359 5.886941 6.292712 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092567 4.721803 3.032782 2.509038 1.399992 27 C 7.276742 5.973672 4.413966 3.780143 2.421841 28 C 7.447449 6.309038 5.213378 4.271898 2.796292 29 C 6.484771 5.518026 4.950555 3.764155 2.421228 30 C 5.125491 4.133102 3.767883 2.484989 1.399533 31 C 8.825625 7.727407 6.625284 5.707725 4.232133 32 H 6.319303 7.334493 9.050984 9.470192 10.900887 33 H 5.016718 6.466791 8.799944 8.614404 9.790477 34 H 2.972924 3.099943 4.335910 4.720477 6.054395 35 H 4.843402 5.226923 6.636034 6.188678 6.854082 36 H 1.085254 2.125795 4.475724 3.903574 4.936995 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288762 4.841721 2.741826 2.737994 2.161346 39 H 8.219626 6.866915 5.077291 4.655015 3.405061 40 H 6.945130 6.153844 5.890045 4.632145 3.404444 41 H 4.471618 3.735334 4.030224 2.674308 2.145395 42 H 2.759439 4.155590 6.491567 6.216416 7.363212 43 H 3.069490 4.100685 6.082484 6.126095 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926455 13.246259 13.629278 12.750274 11.375236 33 H 11.061270 12.185213 12.180837 11.044575 9.796895 34 H 7.023983 8.288308 8.698365 7.945596 6.617039 35 H 8.030806 8.852004 8.650784 7.577658 6.605734 36 H 6.242933 7.309319 7.307125 6.232001 4.945354 37 H 2.926788 4.257244 5.286565 5.303301 4.303146 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608555 9.725868 9.766373 8.692736 7.427733 43 H 8.476814 9.696877 9.971544 9.082826 7.770729 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469705 4.162744 0.000000 34 H 10.088032 5.528108 6.065087 0.000000 35 H 9.758356 8.079778 7.050443 4.189703 0.000000 36 H 8.624436 6.893192 4.890312 3.982100 5.083987 37 H 6.627247 9.743403 9.777978 5.035211 7.434752 38 H 4.584661 11.783581 11.266711 6.958243 8.471106 39 H 2.673483 14.059865 13.158230 9.092066 9.804587 40 H 2.675253 13.221514 11.231821 8.530844 7.677484 41 H 4.599849 10.745044 8.923153 6.177849 5.855967 42 H 11.072859 5.192954 2.573867 4.775422 6.225496 43 H 11.332218 4.806730 3.537308 4.764082 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584396 2.284653 0.000000 39 H 8.301337 4.713441 2.456809 0.000000 40 H 6.560933 6.321019 4.954261 4.298536 0.000000 41 H 4.160453 4.771173 4.292826 4.954337 2.479759 42 H 2.499286 7.500283 8.826210 10.684090 8.967510 43 H 3.207749 6.965530 8.488076 10.552097 9.535253 41 42 43 41 H 0.000000 42 H 6.627390 0.000000 43 H 7.165586 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890066332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549231290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000020 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2456 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1196 250. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001281 -0.000000207 0.000000158 2 9 -0.000000213 -0.000001863 0.000000042 3 9 -0.000001281 0.000000690 -0.000000100 4 8 0.000000956 0.000000329 0.000000144 5 1 0.000001080 0.000000401 0.000000082 6 7 -0.000000021 0.000001225 0.000000082 7 7 0.000000652 0.000000882 0.000000076 8 7 0.000000216 0.000001169 -0.000000055 9 7 -0.000000027 0.000000034 -0.000000134 10 7 -0.000000823 -0.000000780 -0.000000044 11 6 0.000000615 0.000000976 0.000000045 12 6 -0.000000188 0.000001382 -0.000000206 13 6 0.000000243 0.000001279 -0.000000026 14 6 0.000000312 0.000000447 0.000000111 15 6 -0.000000327 0.000000238 -0.000000067 16 6 -0.000000050 -0.000000715 0.000000008 17 6 -0.000000574 -0.000001266 0.000000002 18 6 -0.000001416 -0.000001321 -0.000000129 19 6 -0.000001163 -0.000000189 -0.000000206 20 6 -0.000000824 -0.000000004 -0.000000170 21 6 -0.000000006 0.000000391 0.000000052 22 6 0.000000387 0.000000102 0.000000095 23 6 0.000001140 -0.000000453 0.000000180 24 6 0.000000519 -0.000000279 0.000000066 25 6 0.000000247 -0.000000368 0.000000022 26 6 0.000000686 -0.000000608 0.000000150 27 6 0.000000406 -0.000000590 0.000000120 28 6 -0.000000344 -0.000000605 0.000000063 29 6 -0.000000801 -0.000000457 -0.000000022 30 6 -0.000000501 -0.000000259 -0.000000058 31 6 -0.000000484 -0.000000818 -0.000000230 32 1 0.000000853 0.000000689 0.000000083 33 1 -0.000000701 0.000001625 -0.000000149 34 1 0.000000509 -0.000000828 0.000000121 35 1 -0.000001574 -0.000001439 -0.000000172 36 1 -0.000000404 0.000000783 -0.000000093 37 1 0.000001534 -0.000000740 0.000000229 38 1 0.000001236 -0.000000708 0.000000169 39 1 0.000000777 -0.000000873 0.000000102 40 1 -0.000001316 -0.000000311 -0.000000177 41 1 -0.000000831 -0.000000122 -0.000000103 42 1 -0.000000325 0.000001513 -0.000000081 43 1 0.000000545 0.000001649 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000685 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 0.000000076 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.14D-11 DEPred=-8.13D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.22042374D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00001 0.00001 2.95437 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92803 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 0.00000 0.00000 0.00000 0.00000 2.10732 A26 2.03320 -0.00000 0.00000 -0.00000 -0.00000 2.03320 A27 2.16502 0.00000 0.00000 -0.00000 -0.00000 2.16501 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07658 -0.00000 0.00000 0.00000 0.00000 2.07658 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A32 2.08046 0.00000 0.00000 0.00000 0.00000 2.08046 A33 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A34 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A35 2.07651 -0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 0.00000 0.00000 0.00000 0.00000 2.07897 A37 2.02137 0.00000 0.00000 0.00000 0.00000 2.02138 A38 2.06849 0.00000 0.00000 -0.00000 -0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 -0.00000 2.17457 A40 2.15061 -0.00000 0.00000 -0.00001 -0.00001 2.15060 A41 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 A42 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A43 2.08370 0.00000 0.00000 0.00001 0.00001 2.08370 A44 2.19205 -0.00000 0.00000 -0.00000 -0.00000 2.19205 A45 2.03087 0.00000 0.00000 -0.00000 -0.00000 2.03087 A46 2.13825 0.00000 0.00000 -0.00000 -0.00000 2.13825 A47 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A48 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.99262 0.00000 0.00000 0.00000 0.00000 1.99262 A50 2.19643 -0.00000 0.00000 -0.00000 -0.00000 2.19643 A51 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A52 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A53 2.10360 0.00000 0.00000 0.00000 0.00000 2.10360 A54 2.24668 0.00000 0.00000 -0.00000 -0.00000 2.24668 A55 1.99604 0.00000 0.00000 0.00000 0.00000 1.99604 A56 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A57 2.21024 -0.00000 0.00000 -0.00000 -0.00000 2.21024 A58 2.12013 -0.00000 0.00000 -0.00000 -0.00000 2.12013 A59 2.08694 0.00000 0.00000 0.00000 0.00000 2.08694 A60 2.07612 -0.00000 0.00000 0.00000 0.00000 2.07612 A61 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A62 2.10078 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.12033 D5 -0.84197 0.00000 0.00000 -0.00002 -0.00002 -0.84199 D6 1.70320 -0.00000 0.00000 -0.00002 -0.00002 1.70318 D7 2.92679 -0.00000 0.00000 -0.00003 -0.00003 2.92677 D8 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00849 D9 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D10 0.00798 -0.00000 0.00000 0.00000 0.00000 0.00798 D11 -3.12712 0.00000 0.00000 0.00000 0.00000 -3.12712 D12 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D13 3.12099 -0.00000 0.00000 -0.00000 -0.00000 3.12098 D14 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D15 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D16 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D17 3.13009 0.00000 0.00000 -0.00000 -0.00000 3.13009 D18 -3.12344 0.00000 0.00000 0.00000 0.00000 -3.12344 D19 0.01196 0.00000 0.00000 0.00000 0.00000 0.01196 D20 -0.85131 0.00000 0.00000 0.00003 0.00003 -0.85128 D21 -2.99943 0.00000 0.00000 0.00003 0.00003 -2.99941 D22 1.20930 0.00000 0.00000 0.00003 0.00003 1.20932 D23 2.26472 0.00000 0.00000 0.00002 0.00002 2.26474 D24 0.11660 0.00000 0.00000 0.00002 0.00002 0.11662 D25 -1.95786 0.00000 0.00000 0.00002 0.00002 -1.95783 D26 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D27 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13427 D28 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D29 -3.13412 0.00000 0.00000 0.00000 0.00000 -3.13412 D30 1.16318 0.00000 0.00000 0.00001 0.00001 1.16319 D31 -1.34205 0.00000 0.00000 0.00002 0.00002 -1.34203 D32 -2.64665 0.00000 0.00000 0.00002 0.00002 -2.64664 D33 -3.01364 0.00000 0.00000 0.00001 0.00001 -3.01363 D34 0.76431 0.00000 0.00000 0.00002 0.00002 0.76433 D35 -0.54029 0.00000 0.00000 0.00002 0.00002 -0.54027 D36 -0.91367 0.00000 0.00000 0.00001 0.00001 -0.91365 D37 2.86428 0.00000 0.00000 0.00002 0.00002 2.86431 D38 1.55968 0.00000 0.00000 0.00002 0.00002 1.55970 D39 -0.03917 -0.00000 0.00000 -0.00000 -0.00000 -0.03917 D40 -2.58645 -0.00000 0.00000 0.00001 0.00001 -2.58644 D41 2.45280 -0.00000 0.00000 -0.00001 -0.00001 2.45279 D42 -0.09448 -0.00000 0.00000 0.00000 0.00000 -0.09448 D43 0.07567 0.00000 0.00000 0.00000 0.00000 0.07567 D44 2.66493 0.00000 0.00000 0.00000 0.00000 2.66494 D45 -2.38681 0.00000 0.00000 -0.00000 -0.00000 -2.38682 D46 0.20245 0.00000 0.00000 0.00000 0.00000 0.20245 D47 -2.91673 -0.00000 0.00000 0.00003 0.00003 -2.91670 D48 0.24200 -0.00000 0.00000 0.00003 0.00003 0.24203 D49 -0.29674 0.00000 0.00000 0.00002 0.00002 -0.29672 D50 2.86199 0.00000 0.00000 0.00002 0.00002 2.86201 D51 2.25249 0.00000 0.00000 0.00003 0.00003 2.25252 D52 -0.87196 0.00000 0.00000 0.00003 0.00003 -0.87193 D53 0.09778 -0.00000 0.00000 -0.00003 -0.00003 0.09774 D54 3.10834 -0.00000 0.00000 -0.00003 -0.00003 3.10831 D55 -2.47552 -0.00000 0.00000 -0.00002 -0.00002 -2.47554 D56 0.53504 -0.00000 0.00000 -0.00002 -0.00002 0.53502 D57 1.26486 0.00000 0.00000 -0.00004 -0.00004 1.26483 D58 -2.00776 -0.00000 0.00000 -0.00003 -0.00003 -2.00779 D59 -0.21183 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00005 0.00005 -1.91557 D79 -2.70083 0.00000 0.00000 0.00004 0.00004 -2.70078 D80 0.42629 0.00000 0.00000 0.00004 0.00004 0.42633 D81 0.00953 -0.00000 0.00000 -0.00000 -0.00000 0.00953 D82 3.14011 -0.00000 0.00000 -0.00001 -0.00001 3.14011 D83 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11980 D84 0.01077 -0.00000 0.00000 0.00000 0.00000 0.01077 D85 -2.95313 0.00000 0.00000 0.00002 0.00002 -2.95311 D86 0.18918 0.00000 0.00000 0.00002 0.00002 0.18920 D87 0.19993 0.00000 0.00000 0.00002 0.00002 0.19995 D88 -2.94094 0.00000 0.00000 0.00002 0.00002 -2.94092 D89 -3.13176 0.00000 0.00000 0.00000 0.00000 -3.13175 D90 0.02304 0.00000 0.00000 0.00000 0.00000 0.02304 D91 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.222149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669625 5.269895 7.278522 2 9 0 -1.115067 8.032216 3.889999 3 9 0 3.891452 9.710660 3.949362 4 8 0 3.114486 5.648238 4.846609 5 1 0 3.310357 5.419892 3.916262 6 7 0 5.280724 7.424274 0.936297 7 7 0 4.418972 6.009537 2.463401 8 7 0 4.982828 7.078436 3.075629 9 7 0 2.048263 7.513482 8.466235 10 7 0 -0.476463 9.384248 15.405846 11 6 0 4.621171 6.267921 1.183391 12 6 0 5.485252 7.908085 2.148346 13 6 0 4.947666 7.189096 4.523450 14 6 0 3.542171 6.942808 5.040576 15 6 0 2.431942 8.037992 4.930443 16 6 0 1.069233 7.566265 4.581848 17 6 0 0.118738 8.445185 4.214008 18 6 0 0.358945 9.865684 4.401151 19 6 0 1.646268 10.254508 4.347285 20 6 0 2.669044 9.406412 4.438429 21 6 0 3.080921 7.565677 6.292481 22 6 0 2.302110 6.892488 7.351538 23 6 0 1.021432 5.485210 8.851913 24 6 0 1.322247 6.728935 9.333550 25 6 0 0.937322 7.281647 10.646637 26 6 0 0.399027 6.469716 11.652114 27 6 0 0.031721 7.005750 12.875781 28 6 0 0.204879 8.373587 13.114519 29 6 0 0.748727 9.193478 12.120299 30 6 0 1.110742 8.647287 10.898914 31 6 0 -0.171985 8.933138 14.382003 32 1 0 4.280229 5.596902 0.408696 33 1 0 5.976205 8.836663 2.397678 34 1 0 0.844819 6.509525 4.642450 35 1 0 -0.460497 10.489166 4.752872 36 1 0 3.714656 8.343838 6.705545 37 1 0 0.453374 4.697103 9.323814 38 1 0 0.273970 5.404848 11.488664 39 1 0 -0.383055 6.370468 13.650101 40 1 0 0.883573 10.252712 12.307997 41 1 0 1.532981 9.275200 10.123518 42 1 0 5.318245 8.173724 4.796094 43 1 0 5.597748 6.424100 4.956733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183340 0.000000 3 F 5.978312 5.280713 0.000000 4 O 2.853939 4.948492 4.232258 0.000000 5 H 3.744235 5.138999 4.330064 0.977780 0.000000 6 N 7.609547 7.071075 4.029416 4.810139 4.096350 7 N 5.593869 6.062343 4.023017 2.740785 1.920289 8 N 5.649109 6.225529 2.980455 2.944917 2.500917 9 N 2.566653 5.587278 5.350428 4.209235 5.165100 10 N 9.358792 11.612517 12.265247 11.762235 12.730541 11 C 6.845312 6.583532 4.476106 4.009149 3.147374 12 C 6.916484 6.827369 3.005517 4.243590 3.747905 13 C 4.692473 6.153767 2.793466 2.416449 2.485868 14 C 3.363550 4.919401 2.995621 1.377117 1.907116 15 C 3.709038 3.696462 2.427037 2.486729 2.941874 16 C 3.592469 2.338147 3.600471 2.816378 3.173730 17 C 4.677495 1.340821 3.988087 4.146999 4.407662 18 C 5.578389 2.407404 3.564653 5.057498 5.358266 19 C 5.782652 3.573886 2.344135 4.860321 5.131129 20 C 5.116223 4.063088 1.351309 3.806429 4.071397 21 C 2.869608 4.857561 3.278433 2.401718 3.209899 22 C 1.743036 4.995831 4.694988 2.912522 3.871205 23 C 1.715247 5.972642 7.080004 4.522158 5.440965 24 C 2.544133 6.105022 6.669407 4.951027 5.917195 25 C 3.990941 7.101254 7.712359 6.406902 7.375322 26 C 4.709808 8.061285 9.057215 7.373157 8.331950 27 C 6.084836 9.116635 10.094306 8.707116 9.671472 28 C 6.770320 9.324728 9.968886 9.178871 10.147721 29 C 6.299631 8.518221 8.769745 8.430427 9.386593 30 C 4.982606 7.379527 7.560383 7.045543 8.000739 31 C 8.201848 10.572758 11.223015 10.607318 11.575895 32 H 7.356405 6.867274 5.441550 4.588755 3.643488 33 H 7.422337 7.291110 2.741857 4.934851 4.592076 34 H 3.027518 2.593439 4.473211 2.436162 2.791689 35 H 6.177145 2.685072 4.493458 6.018628 6.373131 36 H 3.736252 5.599164 3.081559 3.328981 4.061160 37 H 2.447566 6.565770 8.114239 5.294482 6.158442 38 H 4.437495 8.159178 9.405704 7.228047 8.158502 39 H 6.783935 9.927580 11.114524 9.500309 10.454306 40 H 7.123339 8.932404 8.899884 9.047124 9.983318 41 H 4.914788 6.885777 6.623611 6.595588 7.520139 42 H 5.282717 6.498349 2.261607 3.352192 3.519845 43 H 4.706701 6.984686 3.837671 2.603974 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194921 6.626924 6.153013 0.000000 10 N 15.695686 14.242923 13.680456 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823751 15.426458 12 C 1.320973 2.200158 1.341864 7.203077 14.611037 13 C 3.610250 2.432011 1.452469 4.904826 12.355826 14 C 4.483244 2.877778 2.440267 3.780552 11.381954 15 C 4.944230 3.761544 3.296680 3.595017 10.954693 16 C 5.571972 4.258165 4.221718 4.006213 11.083915 17 C 6.199335 5.242997 5.179119 4.761572 11.246926 18 C 6.495352 5.925248 5.559321 4.991148 11.046855 19 C 5.731870 5.408945 4.778826 4.963928 11.294031 20 C 4.797361 4.301365 3.553912 4.493526 11.409599 21 C 5.792049 4.344399 3.768659 2.407138 9.950659 22 C 7.092973 5.399499 5.050171 1.301007 8.877005 23 C 9.195570 7.254742 7.183069 2.305865 7.771759 24 C 9.309506 7.570085 7.258346 1.376535 6.867228 25 C 10.638430 8.983624 8.586476 2.458066 5.391641 26 C 11.814012 10.040128 9.743606 3.736208 4.832338 27 C 13.049079 11.342753 10.980060 4.875277 3.509521 28 C 13.227792 11.695880 11.193101 5.073893 2.595351 29 C 12.196351 10.810359 10.208186 4.226507 3.511738 30 C 10.869142 9.437160 8.868942 2.842954 4.834746 31 C 14.587519 13.102572 12.563682 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577814 16.182850 33 H 2.148062 3.228302 2.130206 7.348940 14.530974 34 H 5.852315 4.215782 4.461133 4.132498 11.218758 35 H 7.544629 7.008422 6.638977 5.379372 10.710134 36 H 6.048338 4.892935 4.047937 2.562496 9.713042 37 H 10.054413 8.032043 8.076294 3.348298 7.734664 38 H 11.853190 9.949978 9.785366 4.090174 5.634101 39 H 13.958142 12.179162 11.879115 5.838686 3.489160 40 H 12.516012 11.288031 10.588510 4.859940 3.492936 41 H 10.093391 8.813109 8.148617 2.473005 5.652677 42 H 3.932063 3.306638 2.066921 4.959701 12.149521 43 H 4.155089 2.788921 2.084427 5.109031 12.443571 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061722 3.615565 1.517726 0.000000 15 C 4.686819 4.132752 2.686101 1.563383 0.000000 16 C 5.084434 5.053711 3.897167 2.591246 1.483584 17 C 5.847822 5.775371 4.999206 3.828870 2.455605 18 C 6.439289 5.931808 5.313703 4.368637 2.813880 19 C 5.895180 5.007877 4.508550 3.878461 2.422871 20 C 4.925057 3.926893 3.180540 2.682214 1.473386 21 C 5.491752 4.803322 2.599235 1.472408 1.580950 22 C 6.619227 6.183610 3.883945 2.623134 2.681555 23 C 8.507466 8.410339 6.087211 4.796354 4.887143 24 C 8.804574 8.387381 6.040900 4.837710 4.725718 25 C 10.205459 9.659039 7.320167 6.190959 5.956578 26 C 11.289879 10.874750 8.486782 7.335912 7.195352 27 C 12.582504 12.067852 9.693377 8.585899 8.363909 28 C 12.895319 12.180146 9.884509 8.852864 8.488317 29 C 11.965394 11.114258 8.908465 7.936707 7.474115 30 C 10.600749 9.810973 7.582536 6.567893 6.143245 31 C 14.292693 13.517301 11.244713 10.247860 9.844476 32 H 1.080122 3.133693 4.462259 4.879601 5.460887 33 H 3.147863 1.079564 2.879457 4.061540 4.428834 34 H 5.126821 5.450701 4.160449 2.760788 2.222187 35 H 7.508892 6.985518 6.339663 5.355444 3.795522 36 H 5.968700 4.908457 2.759580 2.182833 2.211309 37 H 9.279251 9.333678 7.032225 5.738466 5.863274 38 H 11.217918 10.984770 8.575615 7.390825 7.389218 39 H 13.433974 13.003525 10.601061 9.479394 9.313285 40 H 12.393750 11.396983 9.300633 8.416592 7.856891 41 H 9.925044 9.005155 6.882781 5.942491 5.413580 42 H 4.143624 2.666275 1.086811 2.174710 2.892615 43 H 3.900795 3.178349 1.093416 2.121670 3.553542 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452769 0.000000 19 C 2.759465 2.371658 1.345840 0.000000 20 C 2.442562 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723991 4.034391 3.615499 2.644892 22 C 3.105663 4.125781 4.617420 4.556188 3.865315 23 C 4.750424 5.575524 6.279867 6.590016 6.129379 24 C 4.831543 5.532057 5.924163 6.115350 5.739770 25 C 6.072896 6.588065 6.783647 7.001596 6.786408 26 C 7.186115 7.701069 8.006914 8.321106 8.112608 27 C 8.377346 8.780993 8.950176 9.268033 9.160107 28 C 8.614252 8.901215 8.841542 9.081842 9.078181 29 C 7.718729 7.966571 7.758160 7.896273 7.921116 30 C 6.409029 6.761130 6.653617 6.767111 6.688979 31 C 9.972562 10.183847 10.038373 10.283367 10.352299 32 H 5.621752 6.317526 7.038371 6.644060 5.774689 33 H 5.519319 6.145097 6.051974 4.955764 3.927669 34 H 1.082004 2.111288 3.399721 3.841139 3.429486 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480370 4.375918 4.345923 3.672912 2.713334 37 H 5.576523 6.345882 7.138330 7.554707 7.138191 38 H 7.280677 7.885959 8.374910 8.740807 8.453088 39 H 9.261332 9.674508 9.915149 10.283303 10.167948 40 H 8.181982 8.328552 7.933677 7.997165 8.113829 41 H 5.817699 6.132806 5.871330 5.859757 5.798973 42 H 4.297559 5.239025 5.254842 4.244350 2.943757 43 H 4.685352 5.886932 6.292712 5.536935 4.211903 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721802 3.032782 2.509037 1.399992 27 C 7.276742 5.973671 4.413964 3.780143 2.421841 28 C 7.447451 6.309039 5.213376 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133104 3.767881 2.484989 1.399533 31 C 8.825628 7.727408 6.625281 5.707724 4.232133 32 H 6.319284 7.334478 9.050975 9.470174 10.900864 33 H 5.016728 6.466801 8.799952 8.614416 9.790492 34 H 2.972914 3.099922 4.335896 4.720435 6.054336 35 H 4.843432 5.226965 6.636101 6.188710 6.854090 36 H 1.085254 2.125797 4.475724 3.903581 4.937007 37 H 4.931704 3.482443 1.080043 2.209836 2.943455 38 H 6.288758 4.841717 2.741827 2.737993 2.161346 39 H 8.219625 6.866914 5.077290 4.655015 3.405061 40 H 6.945137 6.153847 5.890042 4.632145 3.404443 41 H 4.471625 3.735338 4.030222 2.674308 2.145395 42 H 2.759441 4.155591 6.491562 6.216424 7.363229 43 H 3.069501 4.100696 6.082483 6.126121 7.404725 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926441 13.246240 13.629248 12.750236 11.375200 33 H 11.061280 12.185227 12.180858 11.044600 9.796918 34 H 7.023938 8.288251 8.698287 7.945506 6.616954 35 H 8.030835 8.852012 8.650754 7.577600 6.605691 36 H 6.242938 7.309329 7.307145 6.232029 4.945381 37 H 2.926788 4.257241 5.286560 5.303295 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608563 9.725885 9.766404 8.692777 7.427769 43 H 8.476845 9.696921 9.971609 9.082903 7.770797 31 32 33 34 35 31 C 0.000000 32 H 15.040146 0.000000 33 H 13.469728 4.162744 0.000000 34 H 10.087947 5.528074 6.065121 0.000000 35 H 9.758311 8.079641 7.050449 4.189700 0.000000 36 H 8.624457 6.893174 4.890316 3.982090 5.084022 37 H 6.627242 9.743398 9.777984 5.035203 7.434828 38 H 4.584661 11.783577 11.266714 6.958220 8.471164 39 H 2.673483 14.059852 13.158241 9.092018 9.804610 40 H 2.675253 13.221468 11.231852 8.530742 7.677392 41 H 4.599849 10.745000 8.923180 6.177753 5.855896 42 H 11.072894 5.192953 2.573868 4.775428 6.225512 43 H 11.332290 4.806741 3.537294 4.764075 7.298538 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584391 2.284658 0.000000 39 H 8.301342 4.713440 2.456810 0.000000 40 H 6.560968 6.321013 4.954261 4.298536 0.000000 41 H 4.160490 4.771169 4.292826 4.954337 2.479760 42 H 2.499288 7.500275 8.826204 10.684100 8.967563 43 H 3.207767 6.965522 8.488085 10.552133 9.535344 41 42 43 41 H 0.000000 42 H 6.627437 0.000000 43 H 7.165665 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237922 0.0641719 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9909447673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9568612047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000050 -0.000015 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2352 1511. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001144 -0.000000266 0.000000138 2 9 -0.000000347 -0.000001867 0.000000005 3 9 -0.000001152 0.000000751 -0.000000198 4 8 0.000001098 0.000000371 0.000000192 5 1 0.000001047 0.000000440 0.000000151 6 7 -0.000000181 0.000001339 -0.000000140 7 7 0.000000781 0.000000943 -0.000000070 8 7 0.000000214 0.000001282 0.000000116 9 7 0.000000249 -0.000000059 0.000000079 10 7 -0.000000743 -0.000000851 -0.000000088 11 6 0.000000738 0.000000673 0.000000086 12 6 -0.000000292 0.000001287 -0.000000054 13 6 0.000000126 0.000001316 -0.000000053 14 6 0.000000071 0.000000437 -0.000000060 15 6 0.000000158 0.000000012 0.000000014 16 6 -0.000000179 -0.000000679 0.000000108 17 6 -0.000000371 -0.000001376 0.000000018 18 6 -0.000001075 -0.000000694 -0.000000110 19 6 -0.000001622 -0.000000779 -0.000000065 20 6 -0.000001094 0.000000218 -0.000000175 21 6 0.000000003 0.000000487 -0.000000201 22 6 0.000000177 0.000000244 0.000000044 23 6 0.000001105 -0.000000449 0.000000059 24 6 0.000000431 -0.000000271 0.000000108 25 6 0.000000206 -0.000000401 0.000000037 26 6 0.000000625 -0.000000589 0.000000074 27 6 0.000000443 -0.000000851 0.000000015 28 6 -0.000000251 -0.000000615 -0.000000077 29 6 -0.000000692 -0.000000328 -0.000000168 30 6 -0.000000456 -0.000000297 -0.000000005 31 6 -0.000000657 -0.000000605 0.000000100 32 1 0.000000966 0.000000659 0.000000096 33 1 -0.000000721 0.000001713 -0.000000106 34 1 0.000000557 -0.000000843 0.000000041 35 1 -0.000001512 -0.000001557 -0.000000135 36 1 -0.000000377 0.000000771 -0.000000068 37 1 0.000001537 -0.000000728 0.000000199 38 1 0.000001175 -0.000000650 0.000000218 39 1 0.000000732 -0.000000900 0.000000144 40 1 -0.000001268 -0.000000299 -0.000000144 41 1 -0.000000839 -0.000000102 -0.000000104 42 1 -0.000000327 0.000001483 -0.000000068 43 1 0.000000573 0.000001627 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000073 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= -3.64D-12 DEPred=-5.22D-11 R= 6.97D-02 Trust test= 6.97D-02 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.00015572D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48029 0.51971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 -0.00000 -0.00000 -0.00000 2.06626 R21 2.95437 0.00000 -0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 -0.00000 0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 0.00000 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0.00002 3.10833 D55 -2.47554 -0.00000 0.00001 -0.00000 0.00001 -2.47553 D56 0.53502 -0.00000 0.00001 -0.00000 0.00001 0.53503 D57 1.26483 0.00000 0.00002 -0.00000 0.00002 1.26484 D58 -2.00779 0.00000 0.00002 -0.00000 0.00002 -2.00778 D59 -0.21184 -0.00000 0.00000 -0.00000 0.00000 -0.21183 D60 -2.55728 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28634 -0.00000 -0.00000 -0.00000 -0.00000 2.28633 D62 -0.05910 -0.00000 -0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19986 -0.00000 0.00000 -0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92438 -0.00000 0.00000 -0.00000 0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 -0.00000 0.00000 -2.82559 D68 0.51322 0.00000 0.00000 -0.00000 0.00000 0.51322 D69 0.50616 0.00000 0.00000 -0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 -0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 -0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 -0.00000 0.00000 -0.00000 2.65925 D73 2.74621 0.00000 -0.00001 0.00000 -0.00001 2.74620 D74 -0.25978 -0.00000 -0.00001 0.00000 -0.00000 -0.25978 D75 -0.08775 -0.00000 -0.00003 -0.00000 -0.00003 -0.08777 D76 3.03937 -0.00000 -0.00002 -0.00000 -0.00003 3.03934 D77 1.24050 -0.00000 -0.00003 -0.00000 -0.00003 1.24047 D78 -1.91557 -0.00000 -0.00002 -0.00000 -0.00003 -1.91560 D79 -2.70078 -0.00000 -0.00002 -0.00000 -0.00002 -2.70081 D80 0.42633 -0.00000 -0.00002 -0.00000 -0.00002 0.42631 D81 0.00953 0.00000 0.00000 0.00000 0.00000 0.00953 D82 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D83 -3.11980 -0.00000 -0.00000 0.00000 -0.00000 -3.11980 D84 0.01077 0.00000 -0.00000 0.00000 0.00000 0.01077 D85 -2.95311 0.00000 -0.00001 0.00001 0.00001 -2.95311 D86 0.18920 -0.00000 -0.00001 0.00001 0.00000 0.18921 D87 0.19995 -0.00000 -0.00001 0.00002 0.00000 0.19996 D88 -2.94092 -0.00000 -0.00001 0.00002 0.00000 -2.94091 D89 -3.13175 -0.00000 -0.00000 0.00000 -0.00000 -3.13175 D90 0.02304 -0.00000 -0.00000 0.00000 -0.00000 0.02304 D91 0.00912 -0.00000 -0.00000 0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 -0.00000 0.00000 0.00000 -3.11927 D93 3.13366 0.00000 0.00000 -0.00000 0.00000 3.13366 D94 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 0.00000 0.00000 -0.00000 0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 0.00000 -0.00432 D105 0.00346 -0.00000 -0.00000 0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 -0.00000 0.00000 -0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 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 0.000028 0.000004 NO Predicted change in Energy=-3.609197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669577 5.269917 7.278501 2 9 0 -1.115078 8.032211 3.889975 3 9 0 3.891432 9.710668 3.949342 4 8 0 3.114484 5.648244 4.846609 5 1 0 3.310374 5.419890 3.916268 6 7 0 5.280753 7.424255 0.936309 7 7 0 4.419016 6.009516 2.463420 8 7 0 4.982841 7.078435 3.075642 9 7 0 2.048250 7.513487 8.466231 10 7 0 -0.476404 9.384227 15.405875 11 6 0 4.621224 6.267890 1.183410 12 6 0 5.485256 7.908084 2.148355 13 6 0 4.947660 7.189111 4.523461 14 6 0 3.542162 6.942818 5.040573 15 6 0 2.431929 8.037995 4.930427 16 6 0 1.069223 7.566263 4.581825 17 6 0 0.118725 8.445182 4.213990 18 6 0 0.358927 9.865681 4.401142 19 6 0 1.646248 10.254509 4.347277 20 6 0 2.669028 9.406416 4.438415 21 6 0 3.080899 7.565689 6.292473 22 6 0 2.302083 6.892500 7.351528 23 6 0 1.021391 5.485227 8.851896 24 6 0 1.322227 6.728944 9.333543 25 6 0 0.937316 7.281649 10.646636 26 6 0 0.399021 6.469716 11.652111 27 6 0 0.031732 7.005744 12.875785 28 6 0 0.204907 8.373578 13.114533 29 6 0 0.748755 9.193470 12.120316 30 6 0 1.110754 8.647286 10.898923 31 6 0 -0.171940 8.933122 14.382025 32 1 0 4.280307 5.596852 0.408718 33 1 0 5.976186 8.836677 2.397682 34 1 0 0.844814 6.509522 4.642416 35 1 0 -0.460518 10.489158 4.752868 36 1 0 3.714627 8.343854 6.705540 37 1 0 0.453324 4.697125 9.323793 38 1 0 0.273951 5.404851 11.488654 39 1 0 -0.383045 6.370460 13.650104 40 1 0 0.883614 10.252702 12.308021 41 1 0 1.532994 9.275201 10.123529 42 1 0 5.318228 8.173746 4.796099 43 1 0 5.597744 6.424126 4.956760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183308 0.000000 3 F 5.978313 5.280709 0.000000 4 O 2.853942 4.948499 4.232260 0.000000 5 H 3.744238 5.139020 4.330069 0.977780 0.000000 6 N 7.609545 7.071097 4.029425 4.810134 4.096343 7 N 5.593874 6.062388 4.023038 2.740786 1.920290 8 N 5.649113 6.225547 2.980466 2.944916 2.500913 9 N 2.566653 5.587293 5.350440 4.209234 5.165101 10 N 9.358793 11.612572 12.265265 11.762234 12.730543 11 C 6.845313 6.583577 4.476126 4.009147 3.147371 12 C 6.916483 6.827375 3.005518 4.243585 3.747898 13 C 4.692482 6.153773 2.793472 2.416450 2.485867 14 C 3.363554 4.919404 2.995626 1.377117 1.907117 15 C 3.709029 3.696462 2.427038 2.486728 2.941880 16 C 3.592450 2.338147 3.600469 2.816381 3.173742 17 C 4.677465 1.340821 3.988084 4.147004 4.407681 18 C 5.578356 2.407404 3.564653 5.057501 5.358283 19 C 5.782627 3.573885 2.344135 4.860322 5.131142 20 C 5.116211 4.063088 1.351309 3.806430 4.071406 21 C 2.869608 4.857557 3.278440 2.401717 3.209901 22 C 1.743036 4.995826 4.694994 2.912522 3.871207 23 C 1.715247 5.972628 7.080008 4.522160 5.440968 24 C 2.544132 6.105030 6.669417 4.951027 5.917197 25 C 3.990941 7.101278 7.712372 6.406901 7.375324 26 C 4.709808 8.061306 9.057227 7.373155 8.331949 27 C 6.084836 9.116666 10.094320 8.707114 9.671473 28 C 6.770321 9.324772 9.968902 9.178870 10.147723 29 C 6.299631 8.518269 8.769762 8.430427 9.386597 30 C 4.982606 7.379567 7.560399 7.045544 8.000743 31 C 8.201849 10.572809 11.223033 10.607317 11.575897 32 H 7.356406 6.867335 5.441573 4.588754 3.643486 33 H 7.422335 7.291099 2.741844 4.934844 4.592068 34 H 3.027507 2.593439 4.473206 2.436164 2.791697 35 H 6.177103 2.685074 4.493459 6.018627 6.373147 36 H 3.736256 5.599159 3.081569 3.328980 4.061161 37 H 2.447566 6.565749 8.114243 5.294485 6.158445 38 H 4.437495 8.159188 9.405714 7.228044 8.158500 39 H 6.783935 9.927609 11.114537 9.500307 10.454305 40 H 7.123338 8.932460 8.899904 9.047125 9.983323 41 H 4.914788 6.885819 6.623628 6.595590 7.520145 42 H 5.282726 6.498347 2.261609 3.352193 3.519844 43 H 4.706716 6.984694 3.837675 2.603979 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626930 6.153011 0.000000 10 N 15.695691 14.242927 13.680449 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823758 15.426467 12 C 1.320973 2.200158 1.341864 7.203074 14.611031 13 C 3.610250 2.432011 1.452469 4.904818 12.355807 14 C 4.483243 2.877784 2.440267 3.780551 11.381952 15 C 4.944234 3.761564 3.296685 3.595028 10.954714 16 C 5.571978 4.258194 4.221725 4.006232 11.083954 17 C 6.199356 5.243040 5.179136 4.761584 11.246968 18 C 6.495384 5.925293 5.559341 4.991150 11.046888 19 C 5.731899 5.408985 4.778844 4.963929 11.294053 20 C 4.797376 4.301394 3.553924 4.493534 11.409620 21 C 5.792052 4.344408 3.768661 2.407137 9.950657 22 C 7.092973 5.399506 5.050171 1.301007 8.877005 23 C 9.195570 7.254747 7.183070 2.305865 7.771759 24 C 9.309507 7.570090 7.258344 1.376535 6.867228 25 C 10.638432 8.983628 8.586473 2.458066 5.391641 26 C 11.814012 10.040129 9.743601 3.736208 4.832338 27 C 13.049080 11.342755 10.980054 4.875276 3.509521 28 C 13.227796 11.695884 11.193095 5.073892 2.595351 29 C 12.196357 10.810366 10.208182 4.226507 3.511739 30 C 10.869148 9.437168 8.868939 2.842954 4.834746 31 C 14.587524 13.102576 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577825 16.182868 33 H 2.148062 3.228302 2.130206 7.348932 14.530961 34 H 5.852309 4.215797 4.461133 4.132526 11.218806 35 H 7.544664 7.008467 6.638996 5.379368 10.710168 36 H 6.048342 4.892942 4.047939 2.562490 9.713030 37 H 10.054412 8.032048 8.076295 3.348298 7.734665 38 H 11.853187 9.949976 9.785361 4.090174 5.634101 39 H 13.958141 12.179161 11.879108 5.838685 3.489160 40 H 12.516021 11.288040 10.588505 4.859940 3.492936 41 H 10.093399 8.813120 8.148615 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959694 12.149501 43 H 4.155090 2.788915 2.084426 5.109012 12.443532 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061725 3.615561 1.517726 0.000000 15 C 4.686835 4.132748 2.686099 1.563381 0.000000 16 C 5.084458 5.053708 3.897169 2.591247 1.483585 17 C 5.847864 5.775377 4.999210 3.828872 2.455605 18 C 6.439339 5.931820 5.313706 4.368637 2.813880 19 C 5.895225 5.007889 4.508551 3.878460 2.422869 20 C 4.925087 3.926896 3.180541 2.682215 1.473386 21 C 5.491759 4.803320 2.599234 1.472408 1.580951 22 C 6.619232 6.183608 3.883944 2.623135 2.681557 23 C 8.507469 8.410338 6.087212 4.796356 4.887142 24 C 8.804580 8.387378 6.040895 4.837710 4.725726 25 C 10.205466 9.659035 7.320157 6.190958 5.956591 26 C 11.289882 10.874745 8.486772 7.335911 7.195363 27 C 12.582508 12.067846 9.693364 8.585897 8.363923 28 C 12.895328 12.180141 9.884493 8.852862 8.488335 29 C 11.965406 11.114255 8.908449 7.936706 7.474135 30 C 10.600760 9.810970 7.582522 6.567893 6.143263 31 C 14.292703 13.517295 11.244696 10.247858 9.844496 32 H 1.080122 3.133693 4.462259 4.879607 5.460909 33 H 3.147863 1.079564 2.879458 4.061533 4.428820 34 H 5.126830 5.450690 4.160449 2.760789 2.222187 35 H 7.508944 6.985532 6.339663 5.355441 3.795521 36 H 5.968707 4.908458 2.759578 2.182833 2.211310 37 H 9.279253 9.333676 7.032229 5.738469 5.863272 38 H 11.217917 10.984764 8.575607 7.390824 7.389225 39 H 13.433976 13.003518 10.601048 9.479391 9.313298 40 H 12.393765 11.396980 9.300615 8.416591 7.856914 41 H 9.925060 9.005153 6.882767 5.942491 5.413600 42 H 4.143624 2.666275 1.086811 2.174709 2.892609 43 H 3.900791 3.178353 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640674 3.723986 4.034381 3.615490 2.644891 22 C 3.105665 4.125775 4.617406 4.556177 3.865313 23 C 4.750422 5.575510 6.279844 6.589998 6.129375 24 C 4.831557 5.532063 5.924158 6.115345 5.739774 25 C 6.072919 6.588083 6.783654 7.001600 6.786418 26 C 7.186135 7.701084 8.006919 8.321108 8.112617 27 C 8.377372 8.781017 8.950189 9.268041 9.160119 28 C 8.614285 8.901249 8.841566 9.081858 9.078198 29 C 7.718766 7.966609 7.758188 7.896292 7.921136 30 C 6.409061 6.761161 6.653638 6.767125 6.688995 31 C 9.972599 10.183886 10.038402 10.283387 10.352318 32 H 5.621784 6.317582 7.038435 6.644116 5.774725 33 H 5.519304 6.145086 6.051967 4.955757 3.927657 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480370 4.375912 4.345910 3.672901 2.713332 37 H 5.576518 6.345863 7.138304 7.554687 7.138185 38 H 7.280690 7.885965 8.374906 8.740803 8.453093 39 H 9.261356 9.674529 9.915160 10.283310 10.167959 40 H 8.182023 8.328596 7.933714 7.997190 8.113852 41 H 5.817735 6.132841 5.871355 5.859774 5.798992 42 H 4.297556 5.239022 5.254836 4.244344 2.943752 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518028 4.950552 3.764155 2.421228 30 C 5.125495 4.133104 3.767880 2.484989 1.399533 31 C 8.825627 7.727408 6.625282 5.707724 4.232133 32 H 6.319294 7.334485 9.050980 9.470183 10.900876 33 H 5.016722 6.466796 8.799948 8.614409 9.790483 34 H 2.972920 3.099934 4.335905 4.720460 6.054370 35 H 4.843417 5.226944 6.636068 6.188697 6.854090 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288757 4.841717 2.741828 2.737993 2.161346 39 H 8.219623 6.866914 5.077291 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471624 3.735338 4.030221 2.674308 2.145395 42 H 2.759440 4.155591 6.491565 6.216419 7.363220 43 H 3.069496 4.100691 6.082484 6.126107 7.404702 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926448 13.246250 13.629263 12.750256 11.375219 33 H 11.061272 12.185217 12.180847 11.044589 9.796908 34 H 7.023969 8.288288 8.698331 7.945552 6.616996 35 H 8.030833 8.852020 8.650775 7.577627 6.605708 36 H 6.242932 7.309322 7.307134 6.232017 4.945370 37 H 2.926789 4.257243 5.286561 5.303295 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608555 9.725873 9.766388 8.692759 7.427754 43 H 8.476822 9.696893 9.971575 9.082868 7.770767 31 32 33 34 35 31 C 0.000000 32 H 15.040163 0.000000 33 H 13.469716 4.162744 0.000000 34 H 10.087994 5.528089 6.065101 0.000000 35 H 9.758340 8.079710 7.050443 4.189701 0.000000 36 H 8.624446 6.893183 4.890314 3.982095 5.084003 37 H 6.627243 9.743401 9.777981 5.035210 7.434790 38 H 4.584661 11.783578 11.266706 6.958243 8.471152 39 H 2.673483 14.059859 13.158231 9.092053 9.804615 40 H 2.675253 13.221492 11.231840 8.530791 7.677430 41 H 4.599849 10.745023 8.923171 6.177796 5.855918 42 H 11.072876 5.192953 2.573867 4.775425 6.225504 43 H 11.332252 4.806736 3.537302 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284660 0.000000 39 H 8.301335 4.713442 2.456810 0.000000 40 H 6.560954 6.321013 4.954261 4.298536 0.000000 41 H 4.160478 4.771168 4.292826 4.954337 2.479760 42 H 2.499287 7.500279 8.826199 10.684089 8.967543 43 H 3.207759 6.965527 8.488069 10.552106 9.535305 41 42 43 41 H 0.000000 42 H 6.627421 0.000000 43 H 7.165634 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237906 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9898889059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9558053718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000038 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1968. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 734 589. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001264 -0.000000248 0.000000179 2 9 -0.000000221 -0.000001851 0.000000040 3 9 -0.000001144 0.000000736 -0.000000187 4 8 0.000001024 0.000000360 0.000000172 5 1 0.000001072 0.000000432 0.000000143 6 7 -0.000000114 0.000001325 -0.000000062 7 7 0.000000702 0.000001044 0.000000054 8 7 0.000000205 0.000001188 -0.000000002 9 7 0.000000060 0.000000099 -0.000000059 10 7 -0.000000822 -0.000000792 -0.000000053 11 6 0.000000656 0.000000776 0.000000040 12 6 -0.000000190 0.000001273 -0.000000023 13 6 0.000000253 0.000001305 -0.000000094 14 6 0.000000146 0.000000255 0.000000046 15 6 0.000000023 0.000000259 -0.000000001 16 6 -0.000000054 -0.000000800 0.000000112 17 6 -0.000000675 -0.000001283 -0.000000024 18 6 -0.000001058 -0.000000890 -0.000000129 19 6 -0.000001349 -0.000000701 -0.000000113 20 6 -0.000001241 0.000000297 -0.000000213 21 6 0.000000036 0.000000449 -0.000000142 22 6 0.000000260 0.000000106 0.000000081 23 6 0.000001158 -0.000000502 0.000000110 24 6 0.000000460 -0.000000344 0.000000052 25 6 0.000000236 -0.000000397 0.000000035 26 6 0.000000632 -0.000000624 0.000000201 27 6 0.000000432 -0.000000614 0.000000079 28 6 -0.000000339 -0.000000578 0.000000079 29 6 -0.000000806 -0.000000455 0.000000007 30 6 -0.000000468 -0.000000193 0.000000001 31 6 -0.000000481 -0.000000815 -0.000000277 32 1 0.000000863 0.000000684 0.000000071 33 1 -0.000000688 0.000001650 -0.000000142 34 1 0.000000516 -0.000000879 0.000000103 35 1 -0.000001585 -0.000001501 -0.000000166 36 1 -0.000000389 0.000000777 -0.000000067 37 1 0.000001554 -0.000000712 0.000000203 38 1 0.000001213 -0.000000674 0.000000185 39 1 0.000000762 -0.000000872 0.000000085 40 1 -0.000001300 -0.000000326 -0.000000182 41 1 -0.000000822 -0.000000112 -0.000000117 42 1 -0.000000313 0.000001491 -0.000000067 43 1 0.000000533 0.000001655 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000074 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= 3.77D-11 DEPred=-3.61D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.16424269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57226 0.42774 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 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 0.00000 2.74477 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-0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000016 0.000004 NO Predicted change in Energy=-1.460185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669606 5.269905 7.278511 2 9 0 -1.115077 8.032216 3.890005 3 9 0 3.891438 9.710664 3.949342 4 8 0 3.114487 5.648241 4.846608 5 1 0 3.310368 5.419891 3.916263 6 7 0 5.280738 7.424262 0.936300 7 7 0 4.418997 6.009524 2.463409 8 7 0 4.982835 7.078435 3.075633 9 7 0 2.048260 7.513484 8.466232 10 7 0 -0.476442 9.384240 15.405855 11 6 0 4.621200 6.267902 1.183399 12 6 0 5.485253 7.908084 2.148347 13 6 0 4.947664 7.189105 4.523453 14 6 0 3.542168 6.942813 5.040573 15 6 0 2.431937 8.037993 4.930435 16 6 0 1.069227 7.566264 4.581841 17 6 0 0.118729 8.445185 4.214012 18 6 0 0.358935 9.865684 4.401162 19 6 0 1.646256 10.254508 4.347290 20 6 0 2.669035 9.406414 4.438422 21 6 0 3.080913 7.565683 6.292476 22 6 0 2.302100 6.892493 7.351533 23 6 0 1.021416 5.485217 8.851903 24 6 0 1.322240 6.728939 9.333546 25 6 0 0.937320 7.281648 10.646635 26 6 0 0.399020 6.469717 11.652109 27 6 0 0.031720 7.005749 12.875779 28 6 0 0.204889 8.373584 13.114522 29 6 0 0.748743 9.193474 12.120305 30 6 0 1.110752 8.647286 10.898918 31 6 0 -0.171969 8.933133 14.382009 32 1 0 4.280271 5.596872 0.408706 33 1 0 5.976192 8.836671 2.397675 34 1 0 0.844817 6.509523 4.642436 35 1 0 -0.460507 10.489162 4.752893 36 1 0 3.714646 8.343845 6.705542 37 1 0 0.453353 4.697112 9.323803 38 1 0 0.273953 5.404851 11.488655 39 1 0 -0.383061 6.370467 13.650097 40 1 0 0.883597 10.252706 12.308007 41 1 0 1.532995 9.275199 10.123524 42 1 0 5.318236 8.173738 4.796092 43 1 0 5.597748 6.424116 4.956745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183319 0.000000 3 F 5.978315 5.280710 0.000000 4 O 2.853940 4.948499 4.232260 0.000000 5 H 3.744236 5.139016 4.330066 0.977780 0.000000 6 N 7.609545 7.071098 4.029419 4.810136 4.096346 7 N 5.593871 6.062378 4.023028 2.740786 1.920289 8 N 5.649111 6.225546 2.980461 2.944916 2.500915 9 N 2.566653 5.587275 5.350439 4.209234 5.165101 10 N 9.358792 11.612520 12.265260 11.762235 12.730542 11 C 6.845312 6.583569 4.476115 4.009147 3.147372 12 C 6.916483 6.827381 3.005516 4.243587 3.747901 13 C 4.692477 6.153773 2.793471 2.416450 2.485867 14 C 3.363552 4.919404 2.995626 1.377117 1.907117 15 C 3.709033 3.696463 2.427038 2.486729 2.941878 16 C 3.592457 2.338147 3.600469 2.816381 3.173739 17 C 4.677476 1.340821 3.988084 4.147004 4.407676 18 C 5.578367 2.407404 3.564653 5.057501 5.358279 19 C 5.782636 3.573884 2.344135 4.860321 5.131138 20 C 5.116217 4.063088 1.351309 3.806430 4.071403 21 C 2.869608 4.857556 3.278440 2.401718 3.209900 22 C 1.743036 4.995822 4.694995 2.912522 3.871206 23 C 1.715247 5.972624 7.080009 4.522159 5.440966 24 C 2.544133 6.105013 6.669416 4.951027 5.917196 25 C 3.990941 7.101249 7.712371 6.406902 7.375323 26 C 4.709809 8.061275 9.057226 7.373157 8.331950 27 C 6.084836 9.116628 10.094318 8.707116 9.671473 28 C 6.770321 9.324729 9.968899 9.178870 10.147722 29 C 6.299631 8.518227 8.769758 8.430427 9.386594 30 C 4.982606 7.379532 7.560396 7.045543 8.000740 31 C 8.201849 10.572760 11.223028 10.607318 11.575896 32 H 7.356405 6.867322 5.441560 4.588754 3.643486 33 H 7.422336 7.291110 2.741850 4.934847 4.592071 34 H 3.027511 2.593440 4.473207 2.436164 2.791695 35 H 6.177117 2.685074 4.493459 6.018628 6.373143 36 H 3.736254 5.599159 3.081572 3.328980 4.061160 37 H 2.447566 6.565748 8.114244 5.294483 6.158443 38 H 4.437495 8.159162 9.405714 7.228047 8.158502 39 H 6.783935 9.927570 11.114535 9.500309 10.454306 40 H 7.123339 8.932415 8.899898 9.047124 9.983320 41 H 4.914788 6.885786 6.623624 6.595588 7.520142 42 H 5.282722 6.498348 2.261610 3.352192 3.519844 43 H 4.706709 6.984693 3.837675 2.603977 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626928 6.153013 0.000000 10 N 15.695689 14.242925 13.680454 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823756 15.426463 12 C 1.320973 2.200158 1.341864 7.203076 14.611036 13 C 3.610250 2.432011 1.452469 4.904822 12.355818 14 C 4.483244 2.877782 2.440267 3.780552 11.381954 15 C 4.944234 3.761557 3.296684 3.595021 10.954701 16 C 5.571980 4.258186 4.221725 4.006218 11.083925 17 C 6.199356 5.243029 5.179135 4.761568 11.246929 18 C 6.495380 5.925281 5.559338 4.991138 11.046851 19 C 5.731894 5.408973 4.778840 4.963921 11.294028 20 C 4.797372 4.301384 3.553921 4.493529 11.409605 21 C 5.792051 4.344404 3.768660 2.407138 9.950658 22 C 7.092974 5.399503 5.050172 1.301007 8.877005 23 C 9.195570 7.254744 7.183069 2.305865 7.771759 24 C 9.309507 7.570088 7.258346 1.376535 6.867228 25 C 10.638432 8.983627 8.586475 2.458066 5.391641 26 C 11.814013 10.040129 9.743606 3.736208 4.832338 27 C 13.049080 11.342755 10.980058 4.875277 3.509521 28 C 13.227795 11.695883 11.193099 5.073892 2.595351 29 C 12.196355 10.810362 10.208184 4.226507 3.511738 30 C 10.869146 9.437164 8.868940 2.842954 4.834746 31 C 14.587522 13.102575 12.563680 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577820 16.182860 33 H 2.148062 3.228302 2.130206 7.348937 14.530970 34 H 5.852315 4.215793 4.461135 4.132509 11.218775 35 H 7.544659 7.008455 6.638993 5.379355 10.710122 36 H 6.048341 4.892939 4.047939 2.562494 9.713037 37 H 10.054412 8.032045 8.076294 3.348298 7.734665 38 H 11.853190 9.949978 9.785366 4.090175 5.634100 39 H 13.958142 12.179163 11.879114 5.838686 3.489160 40 H 12.516017 11.288036 10.588507 4.859940 3.492936 41 H 10.093395 8.813114 8.148615 2.473005 5.652677 42 H 3.932063 3.306638 2.066921 4.959698 12.149513 43 H 4.155090 2.788918 2.084427 5.109021 12.443553 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061724 3.615563 1.517726 0.000000 15 C 4.686830 4.132751 2.686099 1.563382 0.000000 16 C 5.084453 5.053713 3.897169 2.591247 1.483585 17 C 5.847855 5.775381 4.999210 3.828872 2.455606 18 C 6.439327 5.931822 5.313706 4.368637 2.813880 19 C 5.895212 5.007889 4.508551 3.878460 2.422869 20 C 4.925077 3.926897 3.180541 2.682215 1.473386 21 C 5.491756 4.803321 2.599234 1.472408 1.580950 22 C 6.619230 6.183610 3.883944 2.623135 2.681555 23 C 8.507467 8.410339 6.087212 4.796355 4.887141 24 C 8.804577 8.387380 6.040898 4.837710 4.725720 25 C 10.205463 9.659038 7.320163 6.190959 5.956583 26 C 11.289882 10.874749 8.486780 7.335913 7.195356 27 C 12.582507 12.067851 9.693373 8.585899 8.363914 28 C 12.895324 12.180145 9.884502 8.852864 8.488324 29 C 11.965401 11.114257 8.908457 7.936707 7.474123 30 C 10.600755 9.810972 7.582529 6.567893 6.143252 31 C 14.292698 13.517299 11.244706 10.247859 9.844483 32 H 1.080122 3.133693 4.462259 4.879604 5.460901 33 H 3.147863 1.079564 2.879457 4.061537 4.428827 34 H 5.126829 5.450697 4.160450 2.760789 2.222187 35 H 7.508932 6.985534 6.339663 5.355442 3.795521 36 H 5.968705 4.908458 2.759579 2.182833 2.211309 37 H 9.279251 9.333677 7.032227 5.738467 5.863272 38 H 11.217919 10.984770 8.575615 7.390827 7.389220 39 H 13.433975 13.003523 10.601058 9.479394 9.313289 40 H 12.393758 11.396981 9.300623 8.416590 7.856900 41 H 9.925052 9.005153 6.882772 5.942490 5.413589 42 H 4.143624 2.666275 1.086811 2.174710 2.892610 43 H 3.900793 3.178351 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723986 4.034382 3.615491 2.644892 22 C 3.105661 4.125772 4.617406 4.556177 3.865314 23 C 4.750418 5.575508 6.279846 6.590000 6.129376 24 C 4.831544 5.532049 5.924148 6.115339 5.739770 25 C 6.072901 6.588061 6.783635 7.001588 6.786411 26 C 7.186117 7.701060 8.006899 8.321095 8.112610 27 C 8.377350 8.780988 8.950163 9.268025 9.160109 28 C 8.614261 8.901215 8.841535 9.081838 9.078186 29 C 7.718741 7.966576 7.758156 7.896271 7.921123 30 C 6.409039 6.761133 6.653612 6.767108 6.688985 31 C 9.972572 10.183849 10.038367 10.283364 10.352305 32 H 5.621776 6.317568 7.038419 6.644099 5.774712 33 H 5.519314 6.145097 6.051976 4.955765 3.927664 34 H 1.082004 2.111288 3.399722 3.841137 3.429486 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480370 4.375912 4.345912 3.672903 2.713334 37 H 5.576516 6.345864 7.138308 7.554690 7.138187 38 H 7.280675 7.885946 8.374891 8.740794 8.453088 39 H 9.261335 9.674500 9.915134 10.283293 10.167950 40 H 8.181997 8.328561 7.933679 7.997167 8.113838 41 H 5.817713 6.132814 5.871330 5.859757 5.798981 42 H 4.297557 5.239024 5.254837 4.244345 2.943753 43 H 4.685355 5.886936 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540727 1.475755 0.000000 26 C 6.092566 4.721802 3.032782 2.509037 1.399992 27 C 7.276742 5.973671 4.413965 3.780143 2.421841 28 C 7.447451 6.309039 5.213377 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825628 7.727408 6.625282 5.707724 4.232133 32 H 6.319290 7.334482 9.050977 9.470179 10.900870 33 H 5.016725 6.466799 8.799950 8.614413 9.790489 34 H 2.972917 3.099927 4.335898 4.720444 6.054349 35 H 4.843418 5.226944 6.636071 6.188687 6.854069 36 H 1.085254 2.125797 4.475725 3.903580 4.937005 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288759 4.841719 2.741827 2.737993 2.161346 39 H 8.219625 6.866914 5.077291 4.655015 3.405061 40 H 6.945135 6.153846 5.890043 4.632145 3.404443 41 H 4.471624 3.735337 4.030222 2.674308 2.145395 42 H 2.759440 4.155591 6.491564 6.216423 7.363226 43 H 3.069497 4.100693 6.082484 6.126114 7.404715 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926445 13.246245 13.629256 12.750247 11.375210 33 H 11.061278 12.185224 12.180854 11.044595 9.796913 34 H 7.023948 8.288263 8.698303 7.945525 6.616972 35 H 8.030810 8.851990 8.650738 7.577589 6.605678 36 H 6.242937 7.309327 7.307140 6.232023 4.945375 37 H 2.926788 4.257242 5.286561 5.303296 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608562 9.725882 9.766398 8.692769 7.427762 43 H 8.476837 9.696910 9.971593 9.082884 7.770781 31 32 33 34 35 31 C 0.000000 32 H 15.040155 0.000000 33 H 13.469724 4.162744 0.000000 34 H 10.087965 5.528086 6.065112 0.000000 35 H 9.758297 8.079693 7.050452 4.189701 0.000000 36 H 8.624453 6.893180 4.890316 3.982093 5.084006 37 H 6.627243 9.743398 9.777983 5.035203 7.434796 38 H 4.584661 11.783578 11.266714 6.958225 8.471135 39 H 2.673483 14.059855 13.158239 9.092028 9.804585 40 H 2.675253 13.221481 11.231846 8.530763 7.677388 41 H 4.599849 10.745012 8.923175 6.177773 5.855889 42 H 11.072887 5.192953 2.573867 4.775426 6.225505 43 H 11.332273 4.806738 3.537298 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584392 2.284658 0.000000 39 H 8.301341 4.713441 2.456809 0.000000 40 H 6.560960 6.321014 4.954261 4.298536 0.000000 41 H 4.160483 4.771169 4.292826 4.954337 2.479759 42 H 2.499287 7.500278 8.826206 10.684099 8.967552 43 H 3.207760 6.965525 8.488082 10.552124 9.535322 41 42 43 41 H 0.000000 42 H 6.627427 0.000000 43 H 7.165646 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237916 0.0641719 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9905690968 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9564855458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000024 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2298 1844. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001190 -0.000000226 0.000000087 2 9 -0.000000376 -0.000001911 -0.000000019 3 9 -0.000001115 0.000000771 -0.000000191 4 8 0.000001037 0.000000392 0.000000142 5 1 0.000001077 0.000000385 0.000000136 6 7 -0.000000112 0.000001228 -0.000000084 7 7 0.000000743 0.000000861 -0.000000026 8 7 0.000000171 0.000001245 0.000000108 9 7 0.000000121 -0.000000016 0.000000043 10 7 -0.000000741 -0.000000830 -0.000000048 11 6 0.000000752 0.000000807 0.000000030 12 6 -0.000000272 0.000001395 -0.000000124 13 6 0.000000102 0.000001322 0.000000045 14 6 0.000000114 0.000000563 0.000000020 15 6 -0.000000175 -0.000000039 -0.000000084 16 6 -0.000000072 -0.000000664 0.000000068 17 6 -0.000000240 -0.000001244 0.000000071 18 6 -0.000001289 -0.000001048 -0.000000102 19 6 -0.000001568 -0.000000365 -0.000000154 20 6 -0.000000953 -0.000000067 -0.000000064 21 6 0.000000071 0.000000420 -0.000000118 22 6 0.000000264 0.000000142 0.000000053 23 6 0.000001099 -0.000000425 0.000000108 24 6 0.000000510 -0.000000232 0.000000115 25 6 0.000000210 -0.000000386 0.000000044 26 6 0.000000680 -0.000000582 0.000000047 27 6 0.000000416 -0.000000764 0.000000064 28 6 -0.000000265 -0.000000601 -0.000000034 29 6 -0.000000708 -0.000000370 -0.000000123 30 6 -0.000000500 -0.000000319 -0.000000052 31 6 -0.000000621 -0.000000674 -0.000000008 32 1 0.000000945 0.000000676 0.000000114 33 1 -0.000000743 0.000001689 -0.000000130 34 1 0.000000539 -0.000000766 0.000000061 35 1 -0.000001490 -0.000001531 -0.000000170 36 1 -0.000000391 0.000000783 -0.000000061 37 1 0.000001516 -0.000000741 0.000000216 38 1 0.000001190 -0.000000674 0.000000187 39 1 0.000000746 -0.000000889 0.000000145 40 1 -0.000001278 -0.000000311 -0.000000146 41 1 -0.000000835 -0.000000116 -0.000000097 42 1 -0.000000328 0.000001484 -0.000000086 43 1 0.000000583 0.000001629 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000058 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -4.32D-11 DEPred=-1.46D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.17470475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45146 0.54854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.531041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669591 5.269911 7.278506 2 9 0 -1.115077 8.032218 3.889991 3 9 0 3.891437 9.710666 3.949342 4 8 0 3.114484 5.648242 4.846608 5 1 0 3.310369 5.419891 3.916265 6 7 0 5.280745 7.424257 0.936304 7 7 0 4.419006 6.009519 2.463415 8 7 0 4.982838 7.078433 3.075637 9 7 0 2.048255 7.513486 8.466231 10 7 0 -0.476425 9.384232 15.405865 11 6 0 4.621211 6.267894 1.183404 12 6 0 5.485255 7.908082 2.148351 13 6 0 4.947662 7.189106 4.523457 14 6 0 3.542165 6.942815 5.040573 15 6 0 2.431934 8.037995 4.930431 16 6 0 1.069225 7.566266 4.581833 17 6 0 0.118728 8.445187 4.214002 18 6 0 0.358933 9.865685 4.401153 19 6 0 1.646254 10.254510 4.347284 20 6 0 2.669033 9.406416 4.438419 21 6 0 3.080906 7.565686 6.292475 22 6 0 2.302092 6.892497 7.351530 23 6 0 1.021404 5.485222 8.851899 24 6 0 1.322233 6.728942 9.333544 25 6 0 0.937318 7.281648 10.646635 26 6 0 0.399026 6.469715 11.652112 27 6 0 0.031731 7.005745 12.875784 28 6 0 0.204897 8.373580 13.114527 29 6 0 0.748742 9.193473 12.120308 30 6 0 1.110747 8.647287 10.898918 31 6 0 -0.171956 8.933127 14.382017 32 1 0 4.280288 5.596861 0.408712 33 1 0 5.976190 8.836672 2.397678 34 1 0 0.844815 6.509524 4.642426 35 1 0 -0.460509 10.489163 4.752882 36 1 0 3.714637 8.343849 6.705541 37 1 0 0.453339 4.697119 9.323798 38 1 0 0.273963 5.404849 11.488657 39 1 0 -0.383043 6.370461 13.650104 40 1 0 0.883594 10.252706 12.308010 41 1 0 1.532984 9.275202 10.123523 42 1 0 5.318232 8.173740 4.796095 43 1 0 5.597745 6.424119 4.956753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183315 0.000000 3 F 5.978314 5.280709 0.000000 4 O 2.853941 4.948499 4.232260 0.000000 5 H 3.744237 5.139019 4.330068 0.977780 0.000000 6 N 7.609544 7.071098 4.029422 4.810134 4.096344 7 N 5.593872 6.062384 4.023034 2.740786 1.920289 8 N 5.649112 6.225547 2.980464 2.944916 2.500914 9 N 2.566653 5.587282 5.350440 4.209234 5.165101 10 N 9.358792 11.612544 12.265263 11.762234 12.730543 11 C 6.845312 6.583574 4.476121 4.009147 3.147371 12 C 6.916482 6.827378 3.005517 4.243586 3.747899 13 C 4.692479 6.153773 2.793471 2.416450 2.485867 14 C 3.363552 4.919404 2.995626 1.377117 1.907117 15 C 3.709031 3.696462 2.427038 2.486728 2.941879 16 C 3.592454 2.338147 3.600469 2.816381 3.173741 17 C 4.677471 1.340821 3.988084 4.147004 4.407679 18 C 5.578362 2.407404 3.564653 5.057501 5.358282 19 C 5.782632 3.573885 2.344135 4.860322 5.131141 20 C 5.116215 4.063088 1.351309 3.806430 4.071405 21 C 2.869608 4.857557 3.278440 2.401717 3.209901 22 C 1.743036 4.995824 4.694995 2.912522 3.871206 23 C 1.715247 5.972626 7.080009 4.522159 5.440966 24 C 2.544132 6.105021 6.669417 4.951027 5.917196 25 C 3.990941 7.101262 7.712372 6.406901 7.375323 26 C 4.709808 8.061293 9.057227 7.373155 8.331949 27 C 6.084836 9.116649 10.094319 8.707114 9.671472 28 C 6.770320 9.324748 9.968901 9.178870 10.147722 29 C 6.299631 8.518243 8.769761 8.430427 9.386596 30 C 4.982606 7.379543 7.560398 7.045544 8.000742 31 C 8.201848 10.572782 11.223031 10.607317 11.575896 32 H 7.356405 6.867330 5.441568 4.588753 3.643486 33 H 7.422335 7.291104 2.741847 4.934845 4.592069 34 H 3.027510 2.593440 4.473207 2.436164 2.791696 35 H 6.177111 2.685074 4.493459 6.018628 6.373145 36 H 3.736255 5.599158 3.081571 3.328980 4.061161 37 H 2.447566 6.565749 8.114243 5.294484 6.158444 38 H 4.437495 8.159181 9.405714 7.228044 8.158499 39 H 6.783935 9.927593 11.114537 9.500307 10.454305 40 H 7.123338 8.932430 8.899902 9.047125 9.983322 41 H 4.914788 6.885793 6.623627 6.595589 7.520144 42 H 5.282724 6.498347 2.261609 3.352192 3.519844 43 H 4.706711 6.984693 3.837675 2.603978 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626929 6.153012 0.000000 10 N 15.695691 14.242926 13.680452 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823757 15.426465 12 C 1.320973 2.200158 1.341864 7.203075 14.611034 13 C 3.610250 2.432011 1.452469 4.904820 12.355813 14 C 4.483244 2.877783 2.440267 3.780551 11.381953 15 C 4.944234 3.761561 3.296684 3.595025 10.954708 16 C 5.571979 4.258190 4.221726 4.006224 11.083939 17 C 6.199356 5.243035 5.179136 4.761575 11.246947 18 C 6.495382 5.925288 5.559340 4.991143 11.046868 19 C 5.731897 5.408980 4.778843 4.963924 11.294041 20 C 4.797375 4.301390 3.553923 4.493531 11.409613 21 C 5.792051 4.344406 3.768660 2.407138 9.950658 22 C 7.092973 5.399504 5.050171 1.301007 8.877005 23 C 9.195569 7.254745 7.183069 2.305865 7.771759 24 C 9.309507 7.570089 7.258345 1.376535 6.867228 25 C 10.638432 8.983627 8.586474 2.458066 5.391641 26 C 11.814012 10.040128 9.743602 3.736208 4.832338 27 C 13.049080 11.342754 10.980055 4.875276 3.509521 28 C 13.227795 11.695884 11.193098 5.073892 2.595351 29 C 12.196357 10.810365 10.208184 4.226508 3.511738 30 C 10.869148 9.437167 8.868941 2.842955 4.834746 31 C 14.587523 13.102576 12.563678 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577822 16.182864 33 H 2.148062 3.228302 2.130206 7.348935 14.530967 34 H 5.852312 4.215796 4.461134 4.132516 11.218789 35 H 7.544662 7.008462 6.638995 5.379360 10.710143 36 H 6.048342 4.892941 4.047939 2.562492 9.713034 37 H 10.054411 8.032046 8.076294 3.348298 7.734665 38 H 11.853187 9.949975 9.785361 4.090173 5.634100 39 H 13.958141 12.179161 11.879110 5.838685 3.489160 40 H 12.516020 11.288039 10.588509 4.859941 3.492936 41 H 10.093399 8.813118 8.148618 2.473006 5.652677 42 H 3.932063 3.306639 2.066921 4.959697 12.149509 43 H 4.155090 2.788916 2.084426 5.109016 12.443543 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061725 3.615562 1.517726 0.000000 15 C 4.686833 4.132749 2.686099 1.563382 0.000000 16 C 5.084456 5.053711 3.897169 2.591247 1.483585 17 C 5.847861 5.775379 4.999210 3.828872 2.455605 18 C 6.439334 5.931821 5.313706 4.368637 2.813880 19 C 5.895219 5.007889 4.508551 3.878460 2.422869 20 C 4.925082 3.926897 3.180541 2.682215 1.473386 21 C 5.491758 4.803321 2.599234 1.472408 1.580950 22 C 6.619231 6.183609 3.883944 2.623135 2.681556 23 C 8.507467 8.410338 6.087211 4.796355 4.887142 24 C 8.804578 8.387379 6.040896 4.837710 4.725723 25 C 10.205464 9.659037 7.320160 6.190959 5.956587 26 C 11.289881 10.874746 8.486775 7.335911 7.195360 27 C 12.582507 12.067848 9.693367 8.585897 8.363919 28 C 12.895326 12.180143 9.884498 8.852863 8.488330 29 C 11.965404 11.114257 8.908455 7.936707 7.474128 30 C 10.600758 9.810972 7.582527 6.567893 6.143257 31 C 14.292700 13.517298 11.244701 10.247859 9.844490 32 H 1.080122 3.133693 4.462259 4.879606 5.460905 33 H 3.147863 1.079564 2.879458 4.061535 4.428823 34 H 5.126830 5.450693 4.160450 2.760789 2.222187 35 H 7.508939 6.985533 6.339664 5.355441 3.795521 36 H 5.968706 4.908458 2.759579 2.182833 2.211310 37 H 9.279251 9.333676 7.032227 5.738468 5.863272 38 H 11.217917 10.984765 8.575608 7.390824 7.389224 39 H 13.433975 13.003520 10.601051 9.479392 9.313295 40 H 12.393763 11.396983 9.300622 8.416592 7.856906 41 H 9.925057 9.005155 6.882773 5.942492 5.413593 42 H 4.143624 2.666275 1.086811 2.174710 2.892610 43 H 3.900792 3.178352 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734663 2.355606 1.331783 0.000000 21 C 2.640673 3.723986 4.034381 3.615490 2.644891 22 C 3.105663 4.125773 4.617406 4.556177 3.865314 23 C 4.750420 5.575509 6.279846 6.590000 6.129376 24 C 4.831550 5.532055 5.924153 6.115342 5.739772 25 C 6.072909 6.588071 6.783644 7.001594 6.786414 26 C 7.186127 7.701074 8.006911 8.321103 8.112614 27 C 8.377362 8.781004 8.950178 9.268034 9.160115 28 C 8.614272 8.901231 8.841549 9.081848 9.078192 29 C 7.718751 7.966588 7.758168 7.896279 7.921129 30 C 6.409047 6.761143 6.653621 6.767115 6.688989 31 C 9.972584 10.183865 10.038384 10.283375 10.352312 32 H 5.621781 6.317576 7.038428 6.644109 5.774720 33 H 5.519308 6.145091 6.051971 4.955761 3.927661 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480370 4.375911 4.345911 3.672902 2.713333 37 H 5.576517 6.345864 7.138306 7.554689 7.138186 38 H 7.280685 7.885960 8.374903 8.740801 8.453092 39 H 9.261348 9.674517 9.915150 10.283304 10.167956 40 H 8.182006 8.328572 7.933690 7.997175 8.113844 41 H 5.817719 6.132820 5.871335 5.859761 5.798985 42 H 4.297557 5.239023 5.254837 4.244344 2.943752 43 H 4.685355 5.886936 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721801 3.032783 2.509037 1.399992 27 C 7.276741 5.973671 4.413965 3.780143 2.421841 28 C 7.447451 6.309039 5.213376 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133104 3.767880 2.484989 1.399533 31 C 8.825628 7.727408 6.625281 5.707724 4.232133 32 H 6.319292 7.334484 9.050977 9.470180 10.900872 33 H 5.016723 6.466797 8.799948 8.614411 9.790486 34 H 2.972918 3.099930 4.335902 4.720451 6.054359 35 H 4.843418 5.226944 6.636071 6.188692 6.854079 36 H 1.085254 2.125796 4.475724 3.903578 4.937003 37 H 4.931704 3.482443 1.080043 2.209836 2.943455 38 H 6.288757 4.841717 2.741828 2.737993 2.161346 39 H 8.219624 6.866914 5.077291 4.655015 3.405061 40 H 6.945137 6.153847 5.890042 4.632145 3.404443 41 H 4.471626 3.735338 4.030221 2.674308 2.145395 42 H 2.759440 4.155591 6.491565 6.216421 7.363223 43 H 3.069496 4.100691 6.082483 6.126110 7.404708 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926445 13.246247 13.629259 12.750251 11.375215 33 H 11.061274 12.185220 12.180851 11.044594 9.796912 34 H 7.023960 8.288276 8.698316 7.945535 6.616981 35 H 8.030824 8.852008 8.650756 7.577603 6.605688 36 H 6.242934 7.309324 7.307138 6.232022 4.945375 37 H 2.926789 4.257242 5.286561 5.303295 4.303141 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608557 9.725877 9.766394 8.692767 7.427761 43 H 8.476827 9.696899 9.971585 9.082878 7.770776 31 32 33 34 35 31 C 0.000000 32 H 15.040159 0.000000 33 H 13.469721 4.162744 0.000000 34 H 10.087978 5.528088 6.065106 0.000000 35 H 9.758317 8.079702 7.050447 4.189701 0.000000 36 H 8.624450 6.893182 4.890315 3.982094 5.084004 37 H 6.627242 9.743399 9.777981 5.035207 7.434794 38 H 4.584661 11.783577 11.266708 6.958237 8.471149 39 H 2.673483 14.059856 13.158234 9.092042 9.804604 40 H 2.675253 13.221487 11.231846 8.530773 7.677401 41 H 4.599849 10.745018 8.923176 6.177780 5.855894 42 H 11.072883 5.192953 2.573867 4.775426 6.225505 43 H 11.332263 4.806737 3.537300 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284661 0.000000 39 H 8.301337 4.713442 2.456810 0.000000 40 H 6.560960 6.321012 4.954261 4.298536 0.000000 41 H 4.160484 4.771167 4.292826 4.954337 2.479759 42 H 2.499287 7.500278 8.826200 10.684092 8.967552 43 H 3.207759 6.965525 8.488071 10.552112 9.535318 41 42 43 41 H 0.000000 42 H 6.627428 0.000000 43 H 7.165645 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237911 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9902410620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9561575189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000016 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2111 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1182 223. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001238 -0.000000243 0.000000129 2 9 -0.000000306 -0.000001879 0.000000027 3 9 -0.000001153 0.000000740 -0.000000198 4 8 0.000001023 0.000000367 0.000000152 5 1 0.000001075 0.000000410 0.000000132 6 7 -0.000000115 0.000001254 -0.000000054 7 7 0.000000711 0.000000920 0.000000016 8 7 0.000000181 0.000001213 0.000000049 9 7 0.000000094 0.000000011 -0.000000005 10 7 -0.000000779 -0.000000829 -0.000000117 11 6 0.000000673 0.000000844 0.000000017 12 6 -0.000000197 0.000001350 -0.000000092 13 6 0.000000174 0.000001314 0.000000008 14 6 0.000000150 0.000000460 -0.000000020 15 6 -0.000000095 0.000000070 0.000000004 16 6 -0.000000072 -0.000000712 0.000000058 17 6 -0.000000428 -0.000001288 0.000000010 18 6 -0.000001203 -0.000000948 -0.000000113 19 6 -0.000001472 -0.000000565 -0.000000127 20 6 -0.000001030 0.000000129 -0.000000157 21 6 0.000000040 0.000000462 -0.000000126 22 6 0.000000266 0.000000140 0.000000078 23 6 0.000001138 -0.000000461 0.000000145 24 6 0.000000462 -0.000000257 0.000000088 25 6 0.000000229 -0.000000393 0.000000033 26 6 0.000000655 -0.000000588 0.000000072 27 6 0.000000384 -0.000000864 0.000000010 28 6 -0.000000280 -0.000000619 -0.000000080 29 6 -0.000000665 -0.000000332 -0.000000187 30 6 -0.000000447 -0.000000307 -0.000000048 31 6 -0.000000634 -0.000000613 0.000000178 32 1 0.000000911 0.000000676 0.000000100 33 1 -0.000000717 0.000001675 -0.000000134 34 1 0.000000526 -0.000000816 0.000000080 35 1 -0.000001527 -0.000001522 -0.000000137 36 1 -0.000000388 0.000000771 -0.000000062 37 1 0.000001533 -0.000000729 0.000000209 38 1 0.000001173 -0.000000661 0.000000187 39 1 0.000000706 -0.000000881 0.000000142 40 1 -0.000001269 -0.000000290 -0.000000130 41 1 -0.000000809 -0.000000121 -0.000000080 42 1 -0.000000327 0.000001478 -0.000000084 43 1 0.000000573 0.000001635 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 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= -1.59D-11 DEPred=-8.53D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.78850029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 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2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86642 -0.00000 0.00000 -0.00000 -0.00000 1.86642 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87761 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00440 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 0.00000 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0.00001 0.00001 1.24049 D78 -1.91559 0.00000 0.00000 0.00001 0.00001 -1.91558 D79 -2.70080 -0.00000 0.00000 0.00001 0.00001 -2.70079 D80 0.42631 -0.00000 0.00000 0.00001 0.00001 0.42633 D81 0.00953 0.00000 0.00000 -0.00000 -0.00000 0.00953 D82 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D83 -3.11980 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D85 -2.95311 -0.00000 0.00000 -0.00005 -0.00005 -2.95315 D86 0.18921 -0.00000 0.00000 -0.00005 -0.00005 0.18916 D87 0.19996 -0.00000 0.00000 -0.00005 -0.00005 0.19991 D88 -2.94091 -0.00000 0.00000 -0.00005 -0.00005 -2.94096 D89 -3.13175 0.00000 0.00000 -0.00000 -0.00000 -3.13175 D90 0.02304 0.00000 0.00000 -0.00000 -0.00000 0.02304 D91 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000031 0.000004 NO Predicted change in Energy=-1.579863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669631 5.269898 7.278515 2 9 0 -1.115087 8.032204 3.890047 3 9 0 3.891420 9.710667 3.949322 4 8 0 3.114498 5.648240 4.846607 5 1 0 3.310378 5.419890 3.916263 6 7 0 5.280734 7.424262 0.936291 7 7 0 4.419001 6.009525 2.463406 8 7 0 4.982835 7.078440 3.075625 9 7 0 2.048266 7.513483 8.466231 10 7 0 -0.476462 9.384251 15.405840 11 6 0 4.621202 6.267899 1.183394 12 6 0 5.485248 7.908088 2.148336 13 6 0 4.947667 7.189113 4.523445 14 6 0 3.542173 6.942814 5.040569 15 6 0 2.431939 8.037991 4.930438 16 6 0 1.069227 7.566258 4.581857 17 6 0 0.118721 8.445176 4.214041 18 6 0 0.358923 9.865676 4.401193 19 6 0 1.646242 10.254503 4.347306 20 6 0 2.669026 9.406413 4.438422 21 6 0 3.080922 7.565683 6.292475 22 6 0 2.302113 6.892491 7.351533 23 6 0 1.021436 5.485211 8.851905 24 6 0 1.322249 6.728936 9.333545 25 6 0 0.937322 7.281647 10.646631 26 6 0 0.398982 6.469726 11.652091 27 6 0 0.031677 7.005761 12.875758 28 6 0 0.204881 8.373590 13.114513 29 6 0 0.748774 9.193470 12.120310 30 6 0 1.110788 8.647279 10.898925 31 6 0 -0.171983 8.933141 14.381997 32 1 0 4.280275 5.596865 0.408704 33 1 0 5.976184 8.836678 2.397661 34 1 0 0.844821 6.509515 4.642449 35 1 0 -0.460516 10.489150 4.752937 36 1 0 3.714655 8.343846 6.705539 37 1 0 0.453380 4.697102 9.323805 38 1 0 0.273885 5.404865 11.488628 39 1 0 -0.383135 6.370486 13.650065 40 1 0 0.883655 10.252698 12.308020 41 1 0 1.533060 9.275185 10.123541 42 1 0 5.318233 8.173749 4.796081 43 1 0 5.597756 6.424131 4.956738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183310 0.000000 3 F 5.978319 5.280707 0.000000 4 O 2.853938 4.948503 4.232262 0.000000 5 H 3.744234 5.139029 4.330065 0.977780 0.000000 6 N 7.609544 7.071124 4.029416 4.810136 4.096345 7 N 5.593868 6.062398 4.023027 2.740785 1.920288 8 N 5.649108 6.225561 2.980462 2.944916 2.500914 9 N 2.566653 5.587248 5.350448 4.209234 5.165101 10 N 9.358794 11.612466 12.265266 11.762235 12.730542 11 C 6.845310 6.583597 4.476113 4.009147 3.147371 12 C 6.916482 6.827400 3.005516 4.243587 3.747900 13 C 4.692474 6.153778 2.793476 2.416450 2.485867 14 C 3.363549 4.919405 2.995631 1.377116 1.907116 15 C 3.709032 3.696463 2.427039 2.486730 2.941881 16 C 3.592453 2.338148 3.600467 2.816384 3.173747 17 C 4.677468 1.340821 3.988082 4.147007 4.407687 18 C 5.578361 2.407404 3.564652 5.057504 5.358288 19 C 5.782631 3.573883 2.344135 4.860322 5.131143 20 C 5.116217 4.063088 1.351309 3.806432 4.071406 21 C 2.869608 4.857551 3.278449 2.401718 3.209901 22 C 1.743036 4.995807 4.695003 2.912522 3.871206 23 C 1.715247 5.972599 7.080015 4.522157 5.440964 24 C 2.544133 6.104980 6.669424 4.951027 5.917195 25 C 3.990941 7.101207 7.712378 6.406901 7.375323 26 C 4.709809 8.061208 9.057234 7.373160 8.331952 27 C 6.084837 9.116559 10.094325 8.707118 9.671475 28 C 6.770322 9.324679 9.968905 9.178871 10.147722 29 C 6.299633 8.518201 8.769764 8.430425 9.386592 30 C 4.982607 7.379513 7.560403 7.045540 8.000738 31 C 8.201850 10.572708 11.223034 10.607318 11.575896 32 H 7.356403 6.867354 5.441557 4.588753 3.643485 33 H 7.422335 7.291126 2.741852 4.934847 4.592070 34 H 3.027508 2.593440 4.473204 2.436167 2.791702 35 H 6.177108 2.685075 4.493459 6.018630 6.373151 36 H 3.736253 5.599154 3.081587 3.328980 4.061160 37 H 2.447565 6.565724 8.114248 5.294480 6.158440 38 H 4.437497 8.159080 9.405723 7.228054 8.158507 39 H 6.783936 9.927488 11.114542 9.500313 10.454309 40 H 7.123340 8.932404 8.899904 9.047120 9.983316 41 H 4.914789 6.885793 6.623631 6.595583 7.520138 42 H 5.282720 6.498349 2.261617 3.352193 3.519844 43 H 4.706705 6.984698 3.837681 2.603979 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626928 6.153014 0.000000 10 N 15.695691 14.242926 13.680456 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823757 15.426464 12 C 1.320973 2.200158 1.341864 7.203079 14.611039 13 C 3.610250 2.432011 1.452469 4.904824 12.355821 14 C 4.483245 2.877782 2.440268 3.780552 11.381954 15 C 4.944240 3.761561 3.296686 3.595016 10.954691 16 C 5.571993 4.258197 4.221733 4.006203 11.083901 17 C 6.199378 5.243046 5.179147 4.761545 11.246887 18 C 6.495403 5.925298 5.559350 4.991114 11.046805 19 C 5.731912 5.408984 4.778849 4.963905 11.293998 20 C 4.797381 4.301390 3.553925 4.493525 11.409594 21 C 5.792053 4.344405 3.768660 2.407138 9.950658 22 C 7.092975 5.399503 5.050172 1.301007 8.877004 23 C 9.195569 7.254742 7.183068 2.305865 7.771762 24 C 9.309509 7.570088 7.258347 1.376535 6.867229 25 C 10.638433 8.983627 8.586477 2.458066 5.391642 26 C 11.814018 10.040134 9.743614 3.736212 4.832338 27 C 13.049085 11.342759 10.980066 4.875279 3.509521 28 C 13.227796 11.695884 11.193101 5.073892 2.595351 29 C 12.196353 10.810360 10.208180 4.226504 3.511739 30 C 10.869144 9.437161 8.868936 2.842949 4.834747 31 C 14.587524 13.102576 12.563682 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577821 16.182859 33 H 2.148062 3.228302 2.130206 7.348940 14.530974 34 H 5.852323 4.215802 4.461140 4.132497 11.218756 35 H 7.544685 7.008472 6.639005 5.379324 10.710061 36 H 6.048344 4.892940 4.047939 2.562497 9.713040 37 H 10.054410 8.032042 8.076292 3.348298 7.734670 38 H 11.853199 9.949987 9.785381 4.090182 5.634100 39 H 13.958148 12.179169 11.879125 5.838689 3.489160 40 H 12.516013 11.288030 10.588499 4.859935 3.492937 41 H 10.093391 8.813108 8.148605 2.472997 5.652677 42 H 3.932063 3.306639 2.066921 4.959701 12.149518 43 H 4.155089 2.788919 2.084427 5.109022 12.443559 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061725 3.615565 1.517726 0.000000 15 C 4.686836 4.132755 2.686098 1.563381 0.000000 16 C 5.084467 5.053723 3.897172 2.591247 1.483585 17 C 5.847879 5.775398 4.999214 3.828873 2.455606 18 C 6.439351 5.931840 5.313708 4.368638 2.813881 19 C 5.895229 5.007903 4.508552 3.878459 2.422867 20 C 4.925085 3.926904 3.180542 2.682216 1.473387 21 C 5.491758 4.803323 2.599232 1.472408 1.580949 22 C 6.619231 6.183611 3.883944 2.623134 2.681553 23 C 8.507466 8.410338 6.087211 4.796353 4.887137 24 C 8.804578 8.387382 6.040900 4.837710 4.725715 25 C 10.205464 9.659041 7.320166 6.190959 5.956576 26 C 11.289884 10.874758 8.486793 7.335917 7.195345 27 C 12.582509 12.067858 9.693384 8.585902 8.363902 28 C 12.895325 12.180148 9.884505 8.852864 8.488315 29 C 11.965399 11.114255 8.908451 7.936703 7.474117 30 C 10.600754 9.810969 7.582521 6.567889 6.143249 31 C 14.292699 13.517302 11.244710 10.247860 9.844474 32 H 1.080122 3.133693 4.462259 4.879605 5.460908 33 H 3.147863 1.079565 2.879457 4.061538 4.428830 34 H 5.126840 5.450703 4.160451 2.760789 2.222188 35 H 7.508958 6.985552 6.339664 5.355441 3.795521 36 H 5.968707 4.908460 2.759576 2.182834 2.211310 37 H 9.279248 9.333675 7.032225 5.738465 5.863268 38 H 11.217925 10.984784 8.575637 7.390836 7.389209 39 H 13.433979 13.003534 10.601075 9.479400 9.313276 40 H 12.393755 11.396975 9.300610 8.416584 7.856897 41 H 9.925050 9.005145 6.882755 5.942482 5.413590 42 H 4.143624 2.666275 1.086811 2.174710 2.892607 43 H 3.900794 3.178350 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371654 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640669 3.723981 4.034376 3.615486 2.644893 22 C 3.105652 4.125759 4.617393 4.556168 3.865313 23 C 4.750406 5.575488 6.279827 6.589988 6.129373 24 C 4.831528 5.532022 5.924122 6.115322 5.739766 25 C 6.072881 6.588028 6.783600 7.001566 6.786404 26 C 7.186086 7.701009 8.006847 8.321063 8.112598 27 C 8.377318 8.780935 8.950109 9.267990 9.160097 28 C 8.614238 8.901176 8.841492 9.081810 9.078176 29 C 7.718729 7.966554 7.758131 7.896254 7.921118 30 C 6.409031 6.761117 6.653593 6.767096 6.688982 31 C 9.972548 10.183808 10.038323 10.283334 10.352294 32 H 5.621792 6.317594 7.038445 6.644117 5.774721 33 H 5.519321 6.145111 6.051991 4.955778 3.927671 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480368 4.375908 4.345907 3.672901 2.713338 37 H 5.576504 6.345845 7.138290 7.554679 7.138184 38 H 7.280637 7.885885 8.374831 8.740757 8.453076 39 H 9.261297 9.674437 9.915071 10.283253 10.167935 40 H 8.181992 8.328550 7.933665 7.997156 8.113835 41 H 5.817718 6.132818 5.871333 5.859758 5.798984 42 H 4.297556 5.239023 5.254836 4.244343 2.943752 43 H 4.685357 5.886939 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611258 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540728 1.475755 0.000000 26 C 6.092570 4.721805 3.032781 2.509038 1.399992 27 C 7.276745 5.973673 4.413965 3.780143 2.421841 28 C 7.447451 6.309039 5.213379 4.271899 2.796292 29 C 6.484772 5.518025 4.950556 3.764155 2.421229 30 C 5.125491 4.133101 3.767884 2.484989 1.399533 31 C 8.825627 7.727407 6.625284 5.707725 4.232133 32 H 6.319292 7.334483 9.050975 9.470178 10.900870 33 H 5.016727 6.466800 8.799951 8.614416 9.790493 34 H 2.972915 3.099920 4.335886 4.720430 6.054332 35 H 4.843410 5.226927 6.636048 6.188653 6.854024 36 H 1.085254 2.125797 4.475725 3.903582 4.937008 37 H 4.931704 3.482443 1.080043 2.209837 2.943458 38 H 6.288768 4.841725 2.741824 2.737995 2.161347 39 H 8.219630 6.866917 5.077290 4.655016 3.405061 40 H 6.945129 6.153842 5.890046 4.632145 3.404443 41 H 4.471615 3.735332 4.030227 2.674308 2.145395 42 H 2.759438 4.155591 6.491565 6.216426 7.363230 43 H 3.069493 4.100691 6.082483 6.126116 7.404718 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435841 2.455767 3.722769 32 H 11.926444 13.246245 13.629256 12.750246 11.375210 33 H 11.061290 12.185234 12.180858 11.044592 9.796910 34 H 7.023919 8.288234 8.698285 7.945517 6.616967 35 H 8.030743 8.851919 8.650682 7.577556 6.605653 36 H 6.242948 7.309336 7.307143 6.232018 4.945369 37 H 2.926785 4.257241 5.286566 5.303303 4.303149 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084155 2.148140 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608577 9.725896 9.766402 8.692762 7.427754 43 H 8.476856 9.696927 9.971599 9.082876 7.770769 31 32 33 34 35 31 C 0.000000 32 H 15.040155 0.000000 33 H 13.469728 4.162744 0.000000 34 H 10.087945 5.528098 6.065117 0.000000 35 H 9.758238 8.079722 7.050468 4.189702 0.000000 36 H 8.624455 6.893182 4.890318 3.982092 5.083998 37 H 6.627248 9.743394 9.777982 5.035193 7.434774 38 H 4.584660 11.783579 11.266732 6.958188 8.471058 39 H 2.673483 14.059855 13.158254 9.091993 9.804502 40 H 2.675254 13.221480 11.231838 8.530762 7.677368 41 H 4.599849 10.745012 8.923165 6.177781 5.855890 42 H 11.072892 5.192953 2.573867 4.775425 6.225502 43 H 11.332278 4.806739 3.537297 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584410 2.284646 0.000000 39 H 8.301354 4.713437 2.456808 0.000000 40 H 6.560950 6.321022 4.954261 4.298536 0.000000 41 H 4.160467 4.771178 4.292827 4.954337 2.479759 42 H 2.499285 7.500277 8.826231 10.684119 8.967538 43 H 3.207754 6.965523 8.488115 10.552150 9.535304 41 42 43 41 H 0.000000 42 H 6.627407 0.000000 43 H 7.165621 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237920 0.0641719 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9910109123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9569273590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000052 -0.000036 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001128 -0.000000251 0.000000187 2 9 -0.000000359 -0.000001941 0.000000011 3 9 -0.000001186 0.000000638 -0.000000136 4 8 0.000000926 0.000000278 -0.000000069 5 1 0.000001016 0.000000375 0.000000173 6 7 0.000000142 0.000001204 -0.000000108 7 7 0.000000786 0.000000776 0.000000101 8 7 0.000000224 0.000001208 -0.000000138 9 7 0.000000035 0.000000022 0.000000104 10 7 -0.000000754 -0.000000814 -0.000000063 11 6 0.000000467 0.000000934 0.000000169 12 6 -0.000000368 0.000001473 -0.000000006 13 6 0.000000122 0.000001243 -0.000000027 14 6 0.000000404 0.000001009 0.000000077 15 6 -0.000000496 -0.000000279 -0.000000222 16 6 -0.000000041 -0.000000618 -0.000000050 17 6 -0.000000352 -0.000001202 -0.000000010 18 6 -0.000001347 -0.000001322 -0.000000104 19 6 -0.000001331 -0.000000118 -0.000000214 20 6 -0.000000766 -0.000000034 -0.000000054 21 6 0.000000054 0.000000359 0.000000273 22 6 0.000000439 0.000000084 -0.000000067 23 6 0.000001084 -0.000000350 0.000000141 24 6 0.000000533 -0.000000284 0.000000089 25 6 0.000000206 -0.000000358 0.000000064 26 6 0.000000715 -0.000000573 -0.000000008 27 6 0.000000398 -0.000000629 0.000000163 28 6 -0.000000260 -0.000000699 -0.000000129 29 6 -0.000000758 -0.000000355 -0.000000059 30 6 -0.000000531 -0.000000415 -0.000000101 31 6 -0.000000608 -0.000000694 0.000000035 32 1 0.000000959 0.000000653 0.000000076 33 1 -0.000000749 0.000001689 -0.000000150 34 1 0.000000527 -0.000000818 0.000000066 35 1 -0.000001518 -0.000001453 -0.000000119 36 1 -0.000000378 0.000000833 -0.000000084 37 1 0.000001518 -0.000000740 0.000000233 38 1 0.000001243 -0.000000711 0.000000170 39 1 0.000000773 -0.000000882 0.000000153 40 1 -0.000001297 -0.000000303 -0.000000144 41 1 -0.000000825 -0.000000102 -0.000000120 42 1 -0.000000370 0.000001530 -0.000000099 43 1 0.000000597 0.000001638 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000071 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= 6.73D-11 DEPred=-1.58D-11 R=-4.26D+00 Trust test=-4.26D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.43652602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 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R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86642 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00239 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87761 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00440 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 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D96 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12383 D100 -0.01137 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.143848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669524 5.269937 7.278480 2 9 0 -1.115084 8.032219 3.889949 3 9 0 3.891422 9.710674 3.949329 4 8 0 3.114478 5.648249 4.846608 5 1 0 3.310382 5.419888 3.916272 6 7 0 5.280781 7.424234 0.936321 7 7 0 4.419053 6.009495 2.463437 8 7 0 4.982852 7.078430 3.075654 9 7 0 2.048237 7.513492 8.466227 10 7 0 -0.476351 9.384205 15.405903 11 6 0 4.621271 6.267860 1.183427 12 6 0 5.485262 7.908080 2.148365 13 6 0 4.947655 7.189119 4.523472 14 6 0 3.542152 6.942824 5.040571 15 6 0 2.431920 8.037998 4.930412 16 6 0 1.069215 7.566267 4.581800 17 6 0 0.118718 8.445188 4.213971 18 6 0 0.358918 9.865686 4.401135 19 6 0 1.646239 10.254514 4.347273 20 6 0 2.669019 9.406421 4.438405 21 6 0 3.080878 7.565697 6.292467 22 6 0 2.302056 6.892511 7.351518 23 6 0 1.021348 5.485245 8.851878 24 6 0 1.322206 6.728953 9.333536 25 6 0 0.937311 7.281651 10.646636 26 6 0 0.399038 6.469711 11.652117 27 6 0 0.031763 7.005733 12.875798 28 6 0 0.204931 8.373568 13.114547 29 6 0 0.748757 9.193467 12.120323 30 6 0 1.110742 8.647289 10.898923 31 6 0 -0.171901 8.933106 14.382047 32 1 0 4.280375 5.596808 0.408738 33 1 0 5.976172 8.836684 2.397687 34 1 0 0.844809 6.509524 4.642380 35 1 0 -0.460526 10.489160 4.752866 36 1 0 3.714601 8.343865 6.705536 37 1 0 0.453269 4.697148 9.323771 38 1 0 0.273977 5.404845 11.488659 39 1 0 -0.382995 6.370444 13.650123 40 1 0 0.883610 10.252699 12.308028 41 1 0 1.532965 9.275209 10.123524 42 1 0 5.318214 8.173758 4.796105 43 1 0 5.597738 6.424142 4.956785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183280 0.000000 3 F 5.978312 5.280705 0.000000 4 O 2.853947 4.948506 4.232263 0.000000 5 H 3.744242 5.139039 4.330074 0.977780 0.000000 6 N 7.609543 7.071114 4.029434 4.810129 4.096337 7 N 5.593880 6.062428 4.023058 2.740788 1.920290 8 N 5.649118 6.225561 2.980475 2.944914 2.500910 9 N 2.566653 5.587308 5.350449 4.209233 5.165103 10 N 9.358792 11.612624 12.265281 11.762233 12.730545 11 C 6.845314 6.583616 4.476144 4.009144 3.147368 12 C 6.916482 6.827378 3.005518 4.243580 3.747892 13 C 4.692491 6.153778 2.793476 2.416451 2.485866 14 C 3.363558 4.919407 2.995629 1.377117 1.907119 15 C 3.709020 3.696463 2.427038 2.486727 2.941883 16 C 3.592434 2.338148 3.600466 2.816383 3.173751 17 C 4.677439 1.340821 3.988081 4.147008 4.407696 18 C 5.578325 2.407405 3.564652 5.057503 5.358297 19 C 5.782605 3.573884 2.344135 4.860323 5.131154 20 C 5.116201 4.063087 1.351309 3.806431 4.071414 21 C 2.869609 4.857554 3.278445 2.401717 3.209902 22 C 1.743036 4.995823 4.694999 2.912523 3.871208 23 C 1.715247 5.972617 7.080012 4.522163 5.440971 24 C 2.544132 6.105041 6.669424 4.951028 5.917199 25 C 3.990940 7.101302 7.712382 6.406901 7.375326 26 C 4.709808 8.061343 9.057236 7.373152 8.331948 27 C 6.084835 9.116711 10.094331 8.707111 9.671472 28 C 6.770320 9.324814 9.968916 9.178869 10.147725 29 C 6.299630 8.518301 8.769777 8.430429 9.386601 30 C 4.982605 7.379589 7.560412 7.045546 8.000747 31 C 8.201848 10.572857 11.223048 10.607316 11.575899 32 H 7.356408 6.867390 5.441595 4.588753 3.643484 33 H 7.422333 7.291085 2.741830 4.934837 4.592061 34 H 3.027499 2.593440 4.473202 2.436166 2.791701 35 H 6.177064 2.685076 4.493459 6.018626 6.373159 36 H 3.736259 5.599153 3.081576 3.328980 4.061161 37 H 2.447566 6.565733 8.114245 5.294489 6.158450 38 H 4.437495 8.159226 9.405720 7.228038 8.158495 39 H 6.783935 9.927661 11.114548 9.500303 10.454303 40 H 7.123337 8.932490 8.899920 9.047128 9.983330 41 H 4.914786 6.885829 6.623642 6.595594 7.520152 42 H 5.282736 6.498344 2.261608 3.352193 3.519843 43 H 4.706732 6.984700 3.837678 2.603983 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626935 6.153009 0.000000 10 N 15.695696 14.242931 13.680443 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426477 12 C 1.320973 2.200158 1.341864 7.203070 14.611026 13 C 3.610250 2.432010 1.452469 4.904810 12.355790 14 C 4.483242 2.877791 2.440267 3.780550 11.381951 15 C 4.944237 3.761580 3.296687 3.595040 10.954736 16 C 5.571981 4.258217 4.221731 4.006251 11.083992 17 C 6.199374 5.243077 5.179150 4.761595 11.247009 18 C 6.495410 5.925334 5.559357 4.991152 11.046919 19 C 5.731925 5.409022 4.778860 4.963929 11.294075 20 C 4.797390 4.301421 3.553934 4.493540 11.409639 21 C 5.792053 4.344415 3.768662 2.407137 9.950657 22 C 7.092974 5.399511 5.050172 1.301007 8.877005 23 C 9.195569 7.254751 7.183071 2.305865 7.771759 24 C 9.309508 7.570095 7.258343 1.376535 6.867228 25 C 10.638434 8.983632 8.586470 2.458066 5.391641 26 C 11.814009 10.040127 9.743593 3.736205 4.832338 27 C 13.049078 11.342754 10.980045 4.875275 3.509521 28 C 13.227799 11.695888 11.193090 5.073892 2.595351 29 C 12.196365 10.810374 10.208181 4.226509 3.511739 30 C 10.869155 9.437177 8.868940 2.842956 4.834747 31 C 14.587528 13.102580 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182885 33 H 2.148062 3.228303 2.130206 7.348924 14.530950 34 H 5.852301 4.215809 4.461130 4.132554 11.218854 35 H 7.544693 7.008508 6.639012 5.379363 10.710199 36 H 6.048346 4.892948 4.047941 2.562483 9.713020 37 H 10.054412 8.032053 8.076298 3.348298 7.734664 38 H 11.853179 9.949969 9.785348 4.090169 5.634101 39 H 13.958137 12.179157 11.879096 5.838683 3.489160 40 H 12.516032 11.288052 10.588508 4.859943 3.492936 41 H 10.093410 8.813134 8.148621 2.473011 5.652677 42 H 3.932063 3.306639 2.066921 4.959687 12.149485 43 H 4.155090 2.788909 2.084426 5.108995 12.443497 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539106 0.000000 14 C 4.061729 3.615557 1.517726 0.000000 15 C 4.686848 4.132742 2.686097 1.563380 0.000000 16 C 5.084476 5.053703 3.897171 2.591248 1.483585 17 C 5.847900 5.775379 4.999214 3.828873 2.455605 18 C 6.439383 5.931829 5.313707 4.368636 2.813879 19 C 5.895265 5.007898 4.508552 3.878458 2.422868 20 C 4.925113 3.926898 3.180542 2.682214 1.473386 21 C 5.491765 4.803318 2.599233 1.472408 1.580952 22 C 6.619236 6.183605 3.883943 2.623136 2.681559 23 C 8.507472 8.410336 6.087214 4.796358 4.887142 24 C 8.804584 8.387375 6.040889 4.837710 4.725734 25 C 10.205472 9.659031 7.320147 6.190958 5.956604 26 C 11.289883 10.874736 8.486757 7.335907 7.195377 27 C 12.582511 12.067838 9.693347 8.585893 8.363940 28 C 12.895336 12.180136 9.884478 8.852861 8.488354 29 C 11.965418 11.114254 8.908440 7.936707 7.474153 30 C 10.600772 9.810970 7.582516 6.567895 6.143279 31 C 14.292711 13.517290 11.244680 10.247857 9.844516 32 H 1.080122 3.133693 4.462259 4.879612 5.460927 33 H 3.147863 1.079564 2.879458 4.061526 4.428805 34 H 5.126834 5.450677 4.160449 2.760791 2.222187 35 H 7.508990 6.985542 6.339662 5.355437 3.795519 36 H 5.968714 4.908458 2.759577 2.182834 2.211310 37 H 9.279255 9.333675 7.032233 5.738472 5.863271 38 H 11.217913 10.984751 8.575589 7.390817 7.389236 39 H 13.433976 13.003507 10.601029 9.479386 9.313315 40 H 12.393781 11.396982 9.300608 8.416594 7.856933 41 H 9.925075 9.005157 6.882766 5.942496 5.413615 42 H 4.143624 2.666274 1.086811 2.174709 2.892605 43 H 3.900788 3.178356 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723982 4.034371 3.615481 2.644889 22 C 3.105669 4.125770 4.617393 4.556166 3.865312 23 C 4.750422 5.575499 6.279824 6.589983 6.129371 24 C 4.831572 5.532069 5.924154 6.115341 5.739778 25 C 6.072943 6.588102 6.783661 7.001604 6.786427 26 C 7.186164 7.701111 8.006934 8.321117 8.112627 27 C 8.377405 8.781051 8.950211 9.268056 9.160133 28 C 8.614319 8.901282 8.841588 9.081873 9.078213 29 C 7.718795 7.966635 7.758203 7.896303 7.921150 30 C 6.409086 6.761179 6.653644 6.767130 6.689007 31 C 9.972635 10.183923 10.038430 10.283406 10.352336 32 H 5.621811 6.317631 7.038493 6.644167 5.774758 33 H 5.519287 6.145073 6.051957 4.955749 3.927644 34 H 1.082004 2.111288 3.399723 3.841136 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326449 36 H 3.480371 4.375905 4.345896 3.672888 2.713329 37 H 5.576515 6.345848 7.138279 7.554669 7.138179 38 H 7.280717 7.885992 8.374921 8.740811 8.453101 39 H 9.261392 9.674567 9.915187 10.283326 10.167974 40 H 8.182052 8.328621 7.933728 7.997202 8.113868 41 H 5.817753 6.132850 5.871353 5.859774 5.799002 42 H 4.297553 5.239018 5.254829 4.244336 2.943745 43 H 4.685359 5.886941 6.292711 5.536931 4.211900 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540727 1.475755 0.000000 26 C 6.092561 4.721800 3.032784 2.509036 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447449 6.309039 5.213375 4.271897 2.796291 29 C 6.484777 5.518029 4.950550 3.764155 2.421228 30 C 5.125497 4.133106 3.767878 2.484989 1.399533 31 C 8.825626 7.727408 6.625281 5.707724 4.232133 32 H 6.319302 7.334493 9.050985 9.470192 10.900887 33 H 5.016716 6.466790 8.799943 8.614402 9.790475 34 H 2.972927 3.099948 4.335918 4.720487 6.054405 35 H 4.843402 5.226924 6.636039 6.188685 6.854092 36 H 1.085254 2.125795 4.475724 3.903572 4.936993 37 H 4.931705 3.482444 1.080043 2.209836 2.943455 38 H 6.288751 4.841714 2.741831 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945138 6.153849 5.890039 4.632145 3.404443 41 H 4.471629 3.735341 4.030218 2.674308 2.145395 42 H 2.759440 4.155591 6.491568 6.216415 7.363211 43 H 3.069492 4.100687 6.082486 6.126095 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926454 13.246259 13.629278 12.750275 11.375236 33 H 11.061259 12.185203 12.180836 11.044582 9.796902 34 H 7.024009 8.288332 8.698374 7.945590 6.617030 35 H 8.030845 8.852041 8.650795 7.577638 6.605709 36 H 6.242921 7.309310 7.307125 6.232011 4.945366 37 H 2.926793 4.257244 5.286559 5.303291 4.303137 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608540 9.725856 9.766374 8.692750 7.427748 43 H 8.476794 9.696860 9.971545 9.082844 7.770749 31 32 33 34 35 31 C 0.000000 32 H 15.040180 0.000000 33 H 13.469705 4.162744 0.000000 34 H 10.088040 5.528101 6.065081 0.000000 35 H 9.758367 8.079771 7.050435 4.189703 0.000000 36 H 8.624437 6.893192 4.890311 3.982101 5.083984 37 H 6.627241 9.743405 9.777978 5.035219 7.434755 38 H 4.584662 11.783579 11.266690 6.958282 8.471165 39 H 2.673483 14.059865 13.158216 9.092099 9.804642 40 H 2.675254 13.221515 11.231836 8.530828 7.677440 41 H 4.599850 10.745044 8.923169 6.177824 5.855907 42 H 11.072861 5.192954 2.573866 4.775423 6.225495 43 H 11.332220 4.806730 3.537309 4.764082 7.298529 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584375 2.284671 0.000000 39 H 8.301323 4.713446 2.456811 0.000000 40 H 6.560951 6.321007 4.954261 4.298536 0.000000 41 H 4.160478 4.771162 4.292826 4.954337 2.479760 42 H 2.499288 7.500285 8.826182 10.684070 8.967536 43 H 3.207753 6.965533 8.488037 10.552070 9.535284 41 42 43 41 H 0.000000 42 H 6.627420 0.000000 43 H 7.165624 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237893 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889561561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548726424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000113 0.000069 -0.000047 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2249 2158. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001327 -0.000000171 0.000000085 2 9 -0.000000196 -0.000001831 0.000000010 3 9 -0.000001147 0.000000803 -0.000000180 4 8 0.000000982 0.000000468 0.000000319 5 1 0.000001183 0.000000398 0.000000086 6 7 -0.000000230 0.000001213 0.000000103 7 7 0.000000678 0.000000970 0.000000035 8 7 0.000000142 0.000001225 0.000000193 9 7 0.000000093 0.000000101 -0.000000167 10 7 -0.000000797 -0.000000818 -0.000000081 11 6 0.000000844 0.000000891 -0.000000184 12 6 -0.000000101 0.000001346 -0.000000276 13 6 0.000000226 0.000001339 0.000000056 14 6 0.000000063 0.000000037 0.000000028 15 6 -0.000000036 0.000000482 0.000000147 16 6 0.000000076 -0.000000851 0.000000131 17 6 -0.000000648 -0.000001257 0.000000017 18 6 -0.000001100 -0.000000852 -0.000000164 19 6 -0.000001466 -0.000000779 -0.000000109 20 6 -0.000001236 0.000000175 -0.000000203 21 6 0.000000035 0.000000536 -0.000000384 22 6 0.000000296 0.000000089 0.000000179 23 6 0.000001154 -0.000000658 0.000000218 24 6 0.000000428 -0.000000256 0.000000027 25 6 0.000000230 -0.000000442 0.000000010 26 6 0.000000618 -0.000000650 0.000000252 27 6 0.000000399 -0.000000861 -0.000000021 28 6 -0.000000348 -0.000000499 0.000000133 29 6 -0.000000705 -0.000000415 -0.000000126 30 6 -0.000000445 -0.000000111 -0.000000018 31 6 -0.000000523 -0.000000738 -0.000000129 32 1 0.000000848 0.000000686 0.000000128 33 1 -0.000000707 0.000001638 -0.000000146 34 1 0.000000489 -0.000000827 0.000000129 35 1 -0.000001555 -0.000001529 -0.000000192 36 1 -0.000000451 0.000000679 -0.000000066 37 1 0.000001553 -0.000000689 0.000000192 38 1 0.000001159 -0.000000624 0.000000169 39 1 0.000000710 -0.000000850 0.000000087 40 1 -0.000001266 -0.000000320 -0.000000141 41 1 -0.000000801 -0.000000139 -0.000000064 42 1 -0.000000285 0.000001418 -0.000000098 43 1 0.000000509 0.000001673 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000691 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 0.000000084 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= -4.41D-11 DEPred=-4.14D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.53862365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50127 0.49873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 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0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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 0.000026 0.000004 NO Predicted change in Energy=-3.108379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669574 5.269921 7.278496 2 9 0 -1.115086 8.032210 3.889989 3 9 0 3.891420 9.710672 3.949325 4 8 0 3.114487 5.648246 4.846609 5 1 0 3.310383 5.419889 3.916270 6 7 0 5.280760 7.424245 0.936308 7 7 0 4.419033 6.009506 2.463425 8 7 0 4.982845 7.078435 3.075642 9 7 0 2.048248 7.513490 8.466228 10 7 0 -0.476396 9.384222 15.405878 11 6 0 4.621243 6.267874 1.183414 12 6 0 5.485255 7.908083 2.148352 13 6 0 4.947659 7.189118 4.523461 14 6 0 3.542160 6.942821 5.040571 15 6 0 2.431927 8.037997 4.930423 16 6 0 1.069219 7.566263 4.581825 17 6 0 0.118718 8.445182 4.213999 18 6 0 0.358918 9.865681 4.401155 19 6 0 1.646238 10.254509 4.347283 20 6 0 2.669020 9.406418 4.438410 21 6 0 3.080896 7.565693 6.292470 22 6 0 2.302081 6.892504 7.351524 23 6 0 1.021389 5.485230 8.851890 24 6 0 1.322224 6.728946 9.333539 25 6 0 0.937315 7.281650 10.646634 26 6 0 0.399008 6.469718 11.652104 27 6 0 0.031721 7.005745 12.875779 28 6 0 0.204910 8.373576 13.114533 29 6 0 0.748770 9.193467 12.120321 30 6 0 1.110767 8.647284 10.898927 31 6 0 -0.171934 8.933119 14.382027 32 1 0 4.280335 5.596829 0.408726 33 1 0 5.976174 8.836682 2.397674 34 1 0 0.844814 6.509521 4.642412 35 1 0 -0.460525 10.489155 4.752890 36 1 0 3.714623 8.343859 6.705537 37 1 0 0.453322 4.697127 9.323787 38 1 0 0.273926 5.404856 11.488641 39 1 0 -0.383065 6.370463 13.650094 40 1 0 0.883640 10.252696 12.308031 41 1 0 1.533015 9.275197 10.123536 42 1 0 5.318221 8.173757 4.796094 43 1 0 5.597745 6.424139 4.956766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183296 0.000000 3 F 5.978315 5.280706 0.000000 4 O 2.853941 4.948504 4.232262 0.000000 5 H 3.744237 5.139035 4.330071 0.977780 0.000000 6 N 7.609542 7.071118 4.029428 4.810131 4.096340 7 N 5.593873 6.062416 4.023046 2.740787 1.920289 8 N 5.649112 6.225561 2.980470 2.944914 2.500911 9 N 2.566653 5.587282 5.350449 4.209233 5.165101 10 N 9.358793 11.612561 12.265276 11.762233 12.730544 11 C 6.845311 6.583609 4.476133 4.009145 3.147369 12 C 6.916480 6.827387 3.005518 4.243583 3.747894 13 C 4.692482 6.153777 2.793476 2.416450 2.485866 14 C 3.363553 4.919406 2.995630 1.377117 1.907118 15 C 3.709026 3.696463 2.427038 2.486728 2.941883 16 C 3.592443 2.338148 3.600467 2.816384 3.173751 17 C 4.677454 1.340821 3.988082 4.147008 4.407694 18 C 5.578344 2.407405 3.564652 5.057504 5.358295 19 C 5.782619 3.573884 2.344135 4.860323 5.131150 20 C 5.116209 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857553 3.278446 2.401717 3.209902 22 C 1.743036 4.995817 4.695000 2.912522 3.871207 23 C 1.715247 5.972613 7.080013 4.522158 5.440967 24 C 2.544133 6.105016 6.669424 4.951026 5.917197 25 C 3.990941 7.101264 7.712381 6.406900 7.375324 26 C 4.709809 8.061283 9.057236 7.373154 8.331949 27 C 6.084836 9.116646 10.094329 8.707113 9.671472 28 C 6.770321 9.324760 9.968913 9.178869 10.147723 29 C 6.299632 8.518265 8.769773 8.430426 9.386597 30 C 4.982606 7.379563 7.560409 7.045543 8.000743 31 C 8.201849 10.572797 11.223044 10.607316 11.575897 32 H 7.356404 6.867375 5.441582 4.588753 3.643485 33 H 7.422332 7.291101 2.741839 4.934841 4.592064 34 H 3.027503 2.593440 4.473203 2.436166 2.791704 35 H 6.177088 2.685075 4.493459 6.018628 6.373157 36 H 3.736256 5.599154 3.081581 3.328980 4.061161 37 H 2.447566 6.565733 8.114247 5.294483 6.158444 38 H 4.437495 8.159158 9.405722 7.228044 8.158499 39 H 6.783935 9.927584 11.114546 9.500306 10.454305 40 H 7.123339 8.932463 8.899915 9.047124 9.983324 41 H 4.914788 6.885824 6.623639 6.595589 7.520146 42 H 5.282727 6.498346 2.261612 3.352193 3.519843 43 H 4.706717 6.984699 3.837680 2.603981 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626932 6.153011 0.000000 10 N 15.695695 14.242929 13.680449 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426472 12 C 1.320973 2.200158 1.341864 7.203074 14.611033 13 C 3.610250 2.432011 1.452469 4.904816 12.355803 14 C 4.483243 2.877788 2.440268 3.780551 11.381952 15 C 4.944239 3.761574 3.296688 3.595029 10.954718 16 C 5.571987 4.258211 4.221732 4.006229 11.083954 17 C 6.199375 5.243065 5.179149 4.761574 11.246960 18 C 6.495407 5.925320 5.559355 4.991138 11.046877 19 C 5.731919 5.409007 4.778856 4.963921 11.294047 20 C 4.797387 4.301409 3.553931 4.493534 11.409623 21 C 5.792053 4.344412 3.768661 2.407138 9.950658 22 C 7.092974 5.399508 5.050171 1.301007 8.877005 23 C 9.195568 7.254746 7.183069 2.305865 7.771760 24 C 9.309508 7.570091 7.258344 1.376535 6.867229 25 C 10.638434 8.983630 8.586473 2.458066 5.391642 26 C 11.814013 10.040130 9.743602 3.736208 4.832338 27 C 13.049081 11.342756 10.980054 4.875277 3.509521 28 C 13.227799 11.695886 11.193095 5.073892 2.595351 29 C 12.196361 10.810368 10.208181 4.226506 3.511739 30 C 10.869151 9.437170 8.868938 2.842953 4.834747 31 C 14.587527 13.102578 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577829 16.182875 33 H 2.148062 3.228302 2.130206 7.348931 14.530961 34 H 5.852311 4.215808 4.461135 4.132527 11.218811 35 H 7.544689 7.008494 6.639009 5.379350 10.710149 36 H 6.048345 4.892945 4.047940 2.562489 9.713029 37 H 10.054409 8.032046 8.076293 3.348298 7.734667 38 H 11.853187 9.949976 9.785363 4.090176 5.634100 39 H 13.958142 12.179162 11.879109 5.838686 3.489160 40 H 12.516025 11.288043 10.588503 4.859939 3.492936 41 H 10.093403 8.813123 8.148613 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959693 12.149499 43 H 4.155090 2.788912 2.084426 5.109006 12.443522 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061728 3.615560 1.517726 0.000000 15 C 4.686845 4.132748 2.686098 1.563381 0.000000 16 C 5.084475 5.053711 3.897171 2.591248 1.483585 17 C 5.847893 5.775387 4.999214 3.828873 2.455606 18 C 6.439370 5.931833 5.313708 4.368637 2.813880 19 C 5.895251 5.007900 4.508552 3.878459 2.422868 20 C 4.925103 3.926901 3.180542 2.682216 1.473386 21 C 5.491763 4.803320 2.599232 1.472408 1.580950 22 C 6.619234 6.183607 3.883943 2.623135 2.681557 23 C 8.507468 8.410336 6.087211 4.796355 4.887141 24 C 8.804581 8.387378 6.040893 4.837710 4.725726 25 C 10.205469 9.659035 7.320155 6.190958 5.956592 26 C 11.289883 10.874746 8.486773 7.335911 7.195363 27 C 12.582510 12.067847 9.693363 8.585897 8.363924 28 C 12.895332 12.180142 9.884490 8.852862 8.488338 29 C 11.965411 11.114255 8.908443 7.936705 7.474139 30 C 10.600765 9.810969 7.582517 6.567892 6.143268 31 C 14.292707 13.517296 11.244692 10.247858 9.844499 32 H 1.080122 3.133693 4.462259 4.879610 5.460921 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126839 5.450689 4.160450 2.760790 2.222188 35 H 7.508977 6.985545 6.339664 5.355439 3.795520 36 H 5.968712 4.908459 2.759577 2.182834 2.211310 37 H 9.279250 9.333673 7.032227 5.738468 5.863270 38 H 11.217917 10.984766 8.575611 7.390826 7.389224 39 H 13.433977 13.003520 10.601050 9.479392 9.313298 40 H 12.393772 11.396979 9.300607 8.416589 7.856919 41 H 9.925066 9.005152 6.882759 5.942489 5.413607 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900790 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723982 4.034375 3.615484 2.644891 22 C 3.105662 4.125766 4.617395 4.556169 3.865313 23 C 4.750416 5.575497 6.279830 6.589989 6.129373 24 C 4.831553 5.532051 5.924144 6.115336 5.739774 25 C 6.072916 6.588072 6.783639 7.001591 6.786419 26 C 7.186128 7.701066 8.006898 8.321095 8.112615 27 C 8.377366 8.781001 8.950170 9.268030 9.160118 28 C 8.614285 8.901239 8.841553 9.081851 9.078200 29 C 7.718769 7.966606 7.758181 7.896289 7.921140 30 C 6.409065 6.761159 6.653631 6.767122 6.688999 31 C 9.972599 10.183877 10.038390 10.283380 10.352321 32 H 5.621805 6.317617 7.038473 6.644147 5.774744 33 H 5.519301 6.145088 6.051970 4.955760 3.927655 34 H 1.082004 2.111288 3.399723 3.841136 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375907 4.345903 3.672896 2.713334 37 H 5.576512 6.345850 7.138289 7.554677 7.138183 38 H 7.280679 7.885942 8.374882 8.740788 8.453090 39 H 9.261349 9.674509 9.915138 10.283296 10.167958 40 H 8.182030 8.328599 7.933712 7.997191 8.113858 41 H 5.817743 6.132845 5.871356 5.859776 5.798998 42 H 4.297554 5.239021 5.254833 4.244340 2.943749 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092566 4.721802 3.032782 2.509037 1.399992 27 C 7.276742 5.973671 4.413965 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484774 5.518027 4.950553 3.764155 2.421228 30 C 5.125494 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727408 6.625283 5.707725 4.232133 32 H 6.319298 7.334488 9.050979 9.470185 10.900879 33 H 5.016720 6.466794 8.799945 8.614408 9.790483 34 H 2.972921 3.099934 4.335904 4.720460 6.054372 35 H 4.843408 5.226929 6.636049 6.188677 6.854069 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288759 4.841719 2.741827 2.737993 2.161346 39 H 8.219625 6.866914 5.077291 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471622 3.735337 4.030223 2.674308 2.145395 42 H 2.759439 4.155591 6.491566 6.216420 7.363219 43 H 3.069492 4.100688 6.082482 6.126102 7.404696 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926449 13.246252 13.629269 12.750263 11.375226 33 H 11.061273 12.185218 12.180846 11.044587 9.796905 34 H 7.023967 8.288287 8.698334 7.945559 6.617004 35 H 8.030805 8.851993 8.650755 7.577615 6.605696 36 H 6.242934 7.309323 7.307133 6.232014 4.945367 37 H 2.926788 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608558 9.725875 9.766386 8.692754 7.427750 43 H 8.476821 9.696889 9.971567 9.082855 7.770754 31 32 33 34 35 31 C 0.000000 32 H 15.040169 0.000000 33 H 13.469716 4.162744 0.000000 34 H 10.087999 5.528102 6.065096 0.000000 35 H 9.758321 8.079751 7.050447 4.189702 0.000000 36 H 8.624445 6.893188 4.890314 3.982096 5.083993 37 H 6.627245 9.743398 9.777978 5.035207 7.434771 38 H 4.584661 11.783577 11.266709 6.958236 8.471119 39 H 2.673483 14.059859 13.158234 9.092049 9.804584 40 H 2.675254 13.221501 11.231837 8.530802 7.677425 41 H 4.599849 10.745032 8.923167 6.177808 5.855915 42 H 11.072874 5.192954 2.573867 4.775424 6.225499 43 H 11.332243 4.806733 3.537304 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584392 2.284657 0.000000 39 H 8.301338 4.713441 2.456809 0.000000 40 H 6.560949 6.321015 4.954261 4.298536 0.000000 41 H 4.160471 4.771170 4.292826 4.954337 2.479759 42 H 2.499286 7.500280 8.826206 10.684093 8.967535 43 H 3.207753 6.965525 8.488073 10.552105 9.535289 41 42 43 41 H 0.000000 42 H 6.627412 0.000000 43 H 7.165618 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237903 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9897166725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9556331478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000052 -0.000032 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3263 2720. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2701 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001111 -0.000000181 0.000000107 2 9 -0.000000301 -0.000001903 -0.000000005 3 9 -0.000001067 0.000000725 -0.000000161 4 8 0.000000952 0.000000388 0.000000160 5 1 0.000001099 0.000000377 0.000000068 6 7 0.000000009 0.000001171 0.000000000 7 7 0.000000795 0.000000801 0.000000057 8 7 0.000000127 0.000001252 -0.000000020 9 7 0.000000177 0.000000011 0.000000165 10 7 -0.000000769 -0.000000778 0.000000069 11 6 0.000000592 0.000000894 0.000000011 12 6 -0.000000268 0.000001488 -0.000000080 13 6 0.000000132 0.000001270 0.000000014 14 6 0.000000329 0.000000660 -0.000000069 15 6 -0.000000383 -0.000000130 0.000000024 16 6 -0.000000024 -0.000000707 0.000000017 17 6 -0.000000368 -0.000001196 -0.000000038 18 6 -0.000001247 -0.000001094 -0.000000120 19 6 -0.000001535 -0.000000465 -0.000000138 20 6 -0.000000946 0.000000110 -0.000000113 21 6 -0.000000003 0.000000453 -0.000000055 22 6 0.000000348 0.000000035 0.000000001 23 6 0.000001076 -0.000000430 0.000000153 24 6 0.000000489 -0.000000293 0.000000067 25 6 0.000000221 -0.000000395 0.000000028 26 6 0.000000677 -0.000000607 0.000000170 27 6 0.000000518 -0.000000485 0.000000175 28 6 -0.000000328 -0.000000515 0.000000161 29 6 -0.000000891 -0.000000530 0.000000062 30 6 -0.000000564 -0.000000213 -0.000000002 31 6 -0.000000440 -0.000000943 -0.000000598 32 1 0.000000968 0.000000651 0.000000113 33 1 -0.000000761 0.000001692 -0.000000153 34 1 0.000000526 -0.000000796 0.000000086 35 1 -0.000001502 -0.000001507 -0.000000145 36 1 -0.000000373 0.000000810 -0.000000058 37 1 0.000001507 -0.000000712 0.000000199 38 1 0.000001264 -0.000000696 0.000000187 39 1 0.000000852 -0.000000887 0.000000100 40 1 -0.000001340 -0.000000353 -0.000000213 41 1 -0.000000902 -0.000000101 -0.000000144 42 1 -0.000000342 0.000001486 -0.000000099 43 1 0.000000580 0.000001644 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000690 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 0.000000108 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= -3.05D-11 DEPred=-3.11D-11 R= 9.80D-01 Trust test= 9.80D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.98995058D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31918 0.68082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000021 0.000004 NO Predicted change in Energy=-5.805994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669541 5.269933 7.278486 2 9 0 -1.115083 8.032217 3.889951 3 9 0 3.891425 9.710674 3.949333 4 8 0 3.114478 5.648250 4.846609 5 1 0 3.310382 5.419889 3.916273 6 7 0 5.280774 7.424237 0.936318 7 7 0 4.419046 6.009498 2.463435 8 7 0 4.982849 7.078431 3.075652 9 7 0 2.048238 7.513493 8.466228 10 7 0 -0.476361 9.384207 15.405899 11 6 0 4.621261 6.267863 1.183424 12 6 0 5.485260 7.908080 2.148362 13 6 0 4.947655 7.189117 4.523470 14 6 0 3.542153 6.942824 5.040572 15 6 0 2.431921 8.038000 4.930416 16 6 0 1.069216 7.566268 4.581806 17 6 0 0.118719 8.445188 4.213972 18 6 0 0.358919 9.865687 4.401130 19 6 0 1.646240 10.254514 4.347269 20 6 0 2.669020 9.406422 4.438406 21 6 0 3.080882 7.565698 6.292468 22 6 0 2.302062 6.892510 7.351520 23 6 0 1.021362 5.485240 8.851883 24 6 0 1.322211 6.728951 9.333537 25 6 0 0.937312 7.281651 10.646636 26 6 0 0.399032 6.469712 11.652115 27 6 0 0.031754 7.005735 12.875795 28 6 0 0.204926 8.373568 13.114545 29 6 0 0.748758 9.193467 12.120323 30 6 0 1.110745 8.647288 10.898925 31 6 0 -0.171908 8.933107 14.382044 32 1 0 4.280360 5.596814 0.408736 33 1 0 5.976173 8.836681 2.397684 34 1 0 0.844809 6.509526 4.642392 35 1 0 -0.460526 10.489162 4.752857 36 1 0 3.714607 8.343864 6.705537 37 1 0 0.453288 4.697141 9.323778 38 1 0 0.273967 5.404847 11.488655 39 1 0 -0.383010 6.370446 13.650117 40 1 0 0.883614 10.252698 12.308030 41 1 0 1.532973 9.275207 10.123528 42 1 0 5.318217 8.173756 4.796104 43 1 0 5.597738 6.424138 4.956780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978312 5.280707 0.000000 4 O 2.853943 4.948503 4.232263 0.000000 5 H 3.744239 5.139036 4.330075 0.977780 0.000000 6 N 7.609541 7.071108 4.029435 4.810129 4.096338 7 N 5.593876 6.062418 4.023057 2.740788 1.920289 8 N 5.649114 6.225557 2.980475 2.944914 2.500910 9 N 2.566653 5.587306 5.350447 4.209233 5.165102 10 N 9.358792 11.612619 12.265278 11.762232 12.730544 11 C 6.845312 6.583606 4.476143 4.009145 3.147368 12 C 6.916480 6.827376 3.005520 4.243581 3.747892 13 C 4.692485 6.153776 2.793476 2.416450 2.485865 14 C 3.363555 4.919405 2.995628 1.377117 1.907118 15 C 3.709023 3.696463 2.427038 2.486728 2.941885 16 C 3.592440 2.338148 3.600467 2.816382 3.173752 17 C 4.677450 1.340821 3.988082 4.147007 4.407695 18 C 5.578339 2.407405 3.564652 5.057502 5.358296 19 C 5.782614 3.573884 2.344135 4.860323 5.131153 20 C 5.116205 4.063087 1.351309 3.806431 4.071414 21 C 2.869608 4.857556 3.278443 2.401717 3.209902 22 C 1.743036 4.995826 4.694998 2.912521 3.871207 23 C 1.715247 5.972626 7.080011 4.522160 5.440968 24 C 2.544132 6.105042 6.669422 4.951026 5.917197 25 C 3.990940 7.101300 7.712380 6.406900 7.375325 26 C 4.709808 8.061337 9.057234 7.373151 8.331947 27 C 6.084835 9.116704 10.094329 8.707111 9.671471 28 C 6.770320 9.324810 9.968914 9.178868 10.147724 29 C 6.299631 8.518300 8.769775 8.430428 9.386600 30 C 4.982606 7.379590 7.560410 7.045545 8.000746 31 C 8.201848 10.572852 11.223045 10.607315 11.575898 32 H 7.356405 6.867376 5.441594 4.588753 3.643484 33 H 7.422331 7.291086 2.741834 4.934839 4.592061 34 H 3.027502 2.593440 4.473204 2.436165 2.791704 35 H 6.177082 2.685075 4.493459 6.018627 6.373159 36 H 3.736258 5.599156 3.081574 3.328980 4.061161 37 H 2.447566 6.565744 8.114245 5.294486 6.158446 38 H 4.437494 8.159218 9.405718 7.228037 8.158494 39 H 6.783935 9.927651 11.114546 9.500302 10.454302 40 H 7.123338 8.932491 8.899918 9.047127 9.983328 41 H 4.914787 6.885834 6.623640 6.595593 7.520151 42 H 5.282731 6.498345 2.261609 3.352193 3.519842 43 H 4.706722 6.984697 3.837678 2.603982 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626934 6.153010 0.000000 10 N 15.695696 14.242930 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203072 14.611029 13 C 3.610250 2.432010 1.452469 4.904812 12.355794 14 C 4.483242 2.877790 2.440268 3.780550 11.381951 15 C 4.944237 3.761579 3.296688 3.595036 10.954731 16 C 5.571981 4.258214 4.221731 4.006245 11.083984 17 C 6.199368 5.243069 5.179147 4.761594 11.247004 18 C 6.495402 5.925326 5.559354 4.991155 11.046921 19 C 5.731919 5.409015 4.778857 4.963932 11.294077 20 C 4.797388 4.301417 3.553934 4.493540 11.409638 21 C 5.792053 4.344414 3.768662 2.407137 9.950657 22 C 7.092973 5.399510 5.050171 1.301007 8.877005 23 C 9.195568 7.254748 7.183069 2.305866 7.771759 24 C 9.309507 7.570093 7.258342 1.376535 6.867228 25 C 10.638433 8.983631 8.586470 2.458066 5.391641 26 C 11.814009 10.040127 9.743594 3.736206 4.832338 27 C 13.049079 11.342753 10.980047 4.875275 3.509521 28 C 13.227799 11.695887 11.193092 5.073892 2.595351 29 C 12.196365 10.810373 10.208182 4.226509 3.511739 30 C 10.869155 9.437175 8.868940 2.842956 4.834747 31 C 14.587528 13.102579 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182882 33 H 2.148062 3.228302 2.130206 7.348926 14.530954 34 H 5.852304 4.215810 4.461133 4.132543 11.218840 35 H 7.544684 7.008499 6.639009 5.379370 10.710205 36 H 6.048345 4.892947 4.047941 2.562485 9.713023 37 H 10.054409 8.032049 8.076295 3.348298 7.734664 38 H 11.853180 9.949969 9.785350 4.090171 5.634101 39 H 13.958137 12.179157 11.879099 5.838684 3.489160 40 H 12.516031 11.288050 10.588508 4.859942 3.492936 41 H 10.093410 8.813132 8.148621 2.473009 5.652677 42 H 3.932064 3.306639 2.066921 4.959689 12.149489 43 H 4.155091 2.788909 2.084426 5.108998 12.443503 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615558 1.517726 0.000000 15 C 4.686847 4.132744 2.686098 1.563381 0.000000 16 C 5.084474 5.053704 3.897170 2.591248 1.483585 17 C 5.847893 5.775378 4.999213 3.828872 2.455605 18 C 6.439373 5.931826 5.313708 4.368637 2.813880 19 C 5.895256 5.007895 4.508553 3.878459 2.422868 20 C 4.925109 3.926899 3.180543 2.682215 1.473386 21 C 5.491764 4.803319 2.599233 1.472408 1.580951 22 C 6.619235 6.183606 3.883942 2.623135 2.681559 23 C 8.507470 8.410335 6.087211 4.796356 4.887143 24 C 8.804583 8.387375 6.040890 4.837709 4.725732 25 C 10.205471 9.659032 7.320149 6.190957 5.956601 26 C 11.289882 10.874738 8.486760 7.335907 7.195374 27 C 12.582510 12.067840 9.693351 8.585894 8.363936 28 C 12.895335 12.180138 9.884482 8.852861 8.488350 29 C 11.965417 11.114256 8.908442 7.936707 7.474150 30 C 10.600771 9.810971 7.582517 6.567894 6.143276 31 C 14.292710 13.517293 11.244684 10.247857 9.844512 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061528 4.428808 34 H 5.126836 5.450681 4.160449 2.760790 2.222187 35 H 7.508979 6.985538 6.339664 5.355439 3.795520 36 H 5.968713 4.908458 2.759577 2.182833 2.211310 37 H 9.279252 9.333673 7.032229 5.738469 5.863272 38 H 11.217912 10.984754 8.575593 7.390818 7.389233 39 H 13.433975 13.003510 10.601033 9.479387 9.313311 40 H 12.393780 11.396984 9.300609 8.416593 7.856930 41 H 9.925074 9.005158 6.882766 5.942495 5.413613 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900788 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723984 4.034376 3.615485 2.644890 22 C 3.105668 4.125773 4.617400 4.556172 3.865313 23 C 4.750423 5.575506 6.279836 6.589992 6.129374 24 C 4.831568 5.532071 5.924161 6.115346 5.739778 25 C 6.072937 6.588101 6.783666 7.001608 6.786427 26 C 7.186156 7.701107 8.006937 8.321119 8.112626 27 C 8.377396 8.781046 8.950213 9.268057 9.160131 28 C 8.614311 8.901278 8.841591 9.081876 9.078212 29 C 7.718789 7.966634 7.758209 7.896307 7.921150 30 C 6.409081 6.761180 6.653652 6.767136 6.689007 31 C 9.972627 10.183919 10.038432 10.283408 10.352335 32 H 5.621807 6.317620 7.038479 6.644156 5.774753 33 H 5.519291 6.145074 6.051958 4.955749 3.927647 34 H 1.082004 2.111288 3.399722 3.841136 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375908 4.345903 3.672894 2.713331 37 H 5.576518 6.345857 7.138293 7.554679 7.138183 38 H 7.280709 7.885987 8.374922 8.740813 8.453100 39 H 9.261382 9.674560 9.915187 10.283327 10.167972 40 H 8.182047 8.328621 7.933735 7.997207 8.113868 41 H 5.817750 6.132854 5.871363 5.859781 5.799003 42 H 4.297554 5.239020 5.254833 4.244340 2.943749 43 H 4.685357 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032783 2.509037 1.399992 27 C 7.276739 5.973670 4.413965 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796292 29 C 6.484777 5.518029 4.950551 3.764155 2.421228 30 C 5.125497 4.133106 3.767879 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319300 7.334490 9.050981 9.470188 10.900883 33 H 5.016717 6.466791 8.799943 8.614404 9.790478 34 H 2.972923 3.099942 4.335914 4.720477 6.054394 35 H 4.843409 5.226935 6.636056 6.188697 6.854102 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288753 4.841715 2.741830 2.737992 2.161346 39 H 8.219621 6.866912 5.077292 4.655015 3.405061 40 H 6.945138 6.153849 5.890041 4.632145 3.404443 41 H 4.471628 3.735340 4.030220 2.674308 2.145395 42 H 2.759440 4.155590 6.491566 6.216416 7.363213 43 H 3.069492 4.100686 6.082481 6.126095 7.404685 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246255 13.629274 12.750271 11.375233 33 H 11.061263 12.185208 12.180840 11.044586 9.796905 34 H 7.023996 8.288318 8.698361 7.945579 6.617020 35 H 8.030852 8.852047 8.650803 7.577649 6.605721 36 H 6.242925 7.309314 7.307128 6.232014 4.945368 37 H 2.926791 4.257244 5.286560 5.303293 4.303138 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608544 9.725861 9.766378 8.692753 7.427750 43 H 8.476799 9.696866 9.971551 9.082848 7.770751 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088027 5.528101 6.065086 0.000000 35 H 9.758373 8.079756 7.050435 4.189702 0.000000 36 H 8.624440 6.893190 4.890312 3.982098 5.083994 37 H 6.627242 9.743402 9.777977 5.035216 7.434775 38 H 4.584661 11.783576 11.266694 6.958269 8.471170 39 H 2.673483 14.059862 13.158220 9.092084 9.804645 40 H 2.675253 13.221511 11.231839 8.530818 7.677452 41 H 4.599849 10.745040 8.923171 6.177816 5.855923 42 H 11.072865 5.192954 2.573867 4.775423 6.225500 43 H 11.332225 4.806731 3.537308 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584379 2.284666 0.000000 39 H 8.301327 4.713444 2.456810 0.000000 40 H 6.560952 6.321009 4.954261 4.298536 0.000000 41 H 4.160479 4.771164 4.292826 4.954337 2.479760 42 H 2.499288 7.500281 8.826186 10.684075 8.967538 43 H 3.207753 6.965526 8.488043 10.552077 9.535287 41 42 43 41 H 0.000000 42 H 6.627421 0.000000 43 H 7.165625 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237894 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889820716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548985620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000038 0.000025 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001251 -0.000000205 0.000000148 2 9 -0.000000222 -0.000001864 0.000000051 3 9 -0.000001165 0.000000702 -0.000000169 4 8 0.000001007 0.000000383 0.000000188 5 1 0.000001078 0.000000414 0.000000086 6 7 -0.000000073 0.000001215 -0.000000014 7 7 0.000000759 0.000000942 0.000000089 8 7 0.000000090 0.000001178 -0.000000035 9 7 0.000000106 0.000000034 -0.000000090 10 7 -0.000000783 -0.000000823 -0.000000097 11 6 0.000000602 0.000000897 -0.000000006 12 6 -0.000000168 0.000001371 -0.000000049 13 6 0.000000221 0.000001307 -0.000000032 14 6 0.000000277 0.000000313 -0.000000044 15 6 -0.000000121 0.000000211 0.000000150 16 6 -0.000000057 -0.000000787 0.000000053 17 6 -0.000000606 -0.000001240 -0.000000070 18 6 -0.000001168 -0.000000976 -0.000000117 19 6 -0.000001421 -0.000000651 -0.000000134 20 6 -0.000001028 0.000000245 -0.000000224 21 6 -0.000000030 0.000000463 -0.000000132 22 6 0.000000284 0.000000142 0.000000114 23 6 0.000001131 -0.000000517 0.000000156 24 6 0.000000475 -0.000000291 0.000000050 25 6 0.000000232 -0.000000397 0.000000050 26 6 0.000000601 -0.000000606 0.000000183 27 6 0.000000418 -0.000000739 0.000000012 28 6 -0.000000312 -0.000000580 0.000000013 29 6 -0.000000727 -0.000000428 -0.000000080 30 6 -0.000000433 -0.000000207 -0.000000015 31 6 -0.000000565 -0.000000712 -0.000000058 32 1 0.000000912 0.000000662 0.000000091 33 1 -0.000000718 0.000001697 -0.000000144 34 1 0.000000516 -0.000000854 0.000000108 35 1 -0.000001556 -0.000001501 -0.000000143 36 1 -0.000000391 0.000000780 -0.000000078 37 1 0.000001530 -0.000000731 0.000000208 38 1 0.000001177 -0.000000673 0.000000173 39 1 0.000000726 -0.000000879 0.000000108 40 1 -0.000001273 -0.000000307 -0.000000158 41 1 -0.000000814 -0.000000120 -0.000000101 42 1 -0.000000332 0.000001489 -0.000000084 43 1 0.000000572 0.000001642 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001864 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000039 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= -3.09D-11 DEPred=-5.81D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.57598999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79777 0.20223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 -0.00000 -0.00000 0.00202 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=-3.729761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669546 5.269931 7.278487 2 9 0 -1.115084 8.032215 3.889960 3 9 0 3.891422 9.710674 3.949329 4 8 0 3.114480 5.648249 4.846609 5 1 0 3.310383 5.419889 3.916272 6 7 0 5.280773 7.424238 0.936317 7 7 0 4.419045 6.009499 2.463433 8 7 0 4.982849 7.078432 3.075650 9 7 0 2.048241 7.513492 8.466228 10 7 0 -0.476366 9.384210 15.405895 11 6 0 4.621260 6.267865 1.183422 12 6 0 5.485259 7.908081 2.148360 13 6 0 4.947656 7.189118 4.523468 14 6 0 3.542154 6.942824 5.040572 15 6 0 2.431922 8.037999 4.930417 16 6 0 1.069216 7.566266 4.581810 17 6 0 0.118718 8.445186 4.213979 18 6 0 0.358918 9.865685 4.401136 19 6 0 1.646238 10.254512 4.347272 20 6 0 2.669019 9.406421 4.438406 21 6 0 3.080884 7.565697 6.292468 22 6 0 2.302066 6.892509 7.351521 23 6 0 1.021366 5.485239 8.851884 24 6 0 1.322213 6.728950 9.333537 25 6 0 0.937312 7.281651 10.646635 26 6 0 0.399026 6.469714 11.652112 27 6 0 0.031747 7.005737 12.875791 28 6 0 0.204923 8.373570 13.114542 29 6 0 0.748763 9.193467 12.120323 30 6 0 1.110752 8.647287 10.898926 31 6 0 -0.171912 8.933110 14.382040 32 1 0 4.280359 5.596816 0.408734 33 1 0 5.976173 8.836683 2.397683 34 1 0 0.844809 6.509524 4.642396 35 1 0 -0.460527 10.489160 4.752866 36 1 0 3.714610 8.343863 6.705537 37 1 0 0.453293 4.697139 9.323778 38 1 0 0.273955 5.404850 11.488652 39 1 0 -0.383023 6.370451 13.650112 40 1 0 0.883623 10.252697 12.308031 41 1 0 1.532984 9.275204 10.123530 42 1 0 5.318217 8.173757 4.796102 43 1 0 5.597739 6.424140 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183290 0.000000 3 F 5.978313 5.280706 0.000000 4 O 2.853943 4.948503 4.232263 0.000000 5 H 3.744239 5.139037 4.330073 0.977780 0.000000 6 N 7.609542 7.071113 4.029432 4.810130 4.096338 7 N 5.593876 6.062421 4.023054 2.740788 1.920289 8 N 5.649114 6.225560 2.980474 2.944914 2.500910 9 N 2.566653 5.587300 5.350449 4.209233 5.165102 10 N 9.358792 11.612606 12.265279 11.762232 12.730544 11 C 6.845312 6.583610 4.476140 4.009145 3.147368 12 C 6.916481 6.827380 3.005519 4.243581 3.747892 13 C 4.692485 6.153777 2.793476 2.416450 2.485865 14 C 3.363554 4.919406 2.995629 1.377117 1.907118 15 C 3.709023 3.696463 2.427038 2.486728 2.941885 16 C 3.592439 2.338148 3.600467 2.816383 3.173753 17 C 4.677449 1.340821 3.988082 4.147007 4.407696 18 C 5.578338 2.407405 3.564652 5.057503 5.358297 19 C 5.782613 3.573883 2.344135 4.860322 5.131152 20 C 5.116205 4.063087 1.351309 3.806431 4.071414 21 C 2.869608 4.857555 3.278445 2.401717 3.209902 22 C 1.743036 4.995823 4.694999 2.912522 3.871208 23 C 1.715247 5.972621 7.080012 4.522160 5.440969 24 C 2.544132 6.105035 6.669424 4.951027 5.917198 25 C 3.990941 7.101291 7.712382 6.406900 7.375325 26 C 4.709809 8.061324 9.057236 7.373152 8.331948 27 C 6.084836 9.116690 10.094331 8.707112 9.671472 28 C 6.770320 9.324798 9.968915 9.178868 10.147724 29 C 6.299631 8.518293 8.769775 8.430427 9.386599 30 C 4.982606 7.379584 7.560411 7.045544 8.000746 31 C 8.201848 10.572840 11.223046 10.607315 11.575898 32 H 7.356406 6.867380 5.441591 4.588753 3.643484 33 H 7.422332 7.291090 2.741834 4.934839 4.592062 34 H 3.027500 2.593440 4.473203 2.436165 2.791705 35 H 6.177080 2.685075 4.493459 6.018628 6.373159 36 H 3.736257 5.599156 3.081577 3.328980 4.061161 37 H 2.447566 6.565739 8.114246 5.294486 6.158446 38 H 4.437495 8.159203 9.405721 7.228040 8.158496 39 H 6.783935 9.927635 11.114547 9.500303 10.454303 40 H 7.123338 8.932485 8.899919 9.047126 9.983327 41 H 4.914787 6.885832 6.623641 6.595592 7.520150 42 H 5.282731 6.498345 2.261610 3.352193 3.519842 43 H 4.706722 6.984698 3.837679 2.603982 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626934 6.153010 0.000000 10 N 15.695695 14.242929 13.680445 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203072 14.611029 13 C 3.610250 2.432010 1.452469 4.904812 12.355794 14 C 4.483243 2.877790 2.440268 3.780550 11.381951 15 C 4.944238 3.761579 3.296689 3.595035 10.954728 16 C 5.571984 4.258216 4.221732 4.006242 11.083977 17 C 6.199372 5.243071 5.179148 4.761590 11.246995 18 C 6.495406 5.925327 5.559355 4.991151 11.046911 19 C 5.731920 5.409015 4.778857 4.963929 11.294070 20 C 4.797388 4.301417 3.553933 4.493539 11.409634 21 C 5.792053 4.344414 3.768662 2.407137 9.950657 22 C 7.092974 5.399510 5.050171 1.301007 8.877004 23 C 9.195568 7.254748 7.183069 2.305866 7.771759 24 C 9.309508 7.570093 7.258343 1.376535 6.867228 25 C 10.638434 8.983631 8.586471 2.458066 5.391641 26 C 11.814010 10.040128 9.743596 3.736207 4.832338 27 C 13.049079 11.342754 10.980048 4.875276 3.509521 28 C 13.227799 11.695887 11.193092 5.073892 2.595351 29 C 12.196364 10.810372 10.208181 4.226508 3.511738 30 C 10.869154 9.437174 8.868939 2.842955 4.834746 31 C 14.587527 13.102579 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182881 33 H 2.148062 3.228303 2.130206 7.348927 14.530955 34 H 5.852307 4.215811 4.461134 4.132540 11.218834 35 H 7.544688 7.008501 6.639010 5.379365 10.710191 36 H 6.048345 4.892947 4.047941 2.562486 9.713024 37 H 10.054410 8.032049 8.076295 3.348298 7.734665 38 H 11.853182 9.949972 9.785354 4.090172 5.634100 39 H 13.958138 12.179159 11.879101 5.838684 3.489160 40 H 12.516030 11.288049 10.588506 4.859941 3.492936 41 H 10.093408 8.813130 8.148618 2.473008 5.652677 42 H 3.932063 3.306639 2.066921 4.959689 12.149490 43 H 4.155090 2.788909 2.084426 5.108999 12.443505 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686848 4.132746 2.686098 1.563381 0.000000 16 C 5.084477 5.053707 3.897171 2.591248 1.483585 17 C 5.847896 5.775381 4.999213 3.828873 2.455606 18 C 6.439375 5.931829 5.313708 4.368637 2.813880 19 C 5.895257 5.007897 4.508552 3.878459 2.422867 20 C 4.925109 3.926899 3.180542 2.682215 1.473386 21 C 5.491764 4.803319 2.599232 1.472408 1.580951 22 C 6.619235 6.183606 3.883942 2.623135 2.681558 23 C 8.507470 8.410335 6.087211 4.796356 4.887142 24 C 8.804583 8.387376 6.040890 4.837710 4.725731 25 C 10.205471 9.659033 7.320150 6.190958 5.956599 26 C 11.289883 10.874740 8.486763 7.335909 7.195371 27 C 12.582511 12.067841 9.693353 8.585895 8.363933 28 C 12.895334 12.180139 9.884482 8.852861 8.488347 29 C 11.965416 11.114255 8.908441 7.936707 7.474147 30 C 10.600770 9.810970 7.582516 6.567893 6.143274 31 C 14.292709 13.517292 11.244684 10.247857 9.844509 32 H 1.080122 3.133693 4.462259 4.879611 5.460926 33 H 3.147863 1.079564 2.879458 4.061528 4.428810 34 H 5.126839 5.450683 4.160450 2.760790 2.222188 35 H 7.508982 6.985541 6.339664 5.355439 3.795520 36 H 5.968713 4.908458 2.759576 2.182834 2.211310 37 H 9.279252 9.333674 7.032229 5.738469 5.863271 38 H 11.217914 10.984757 8.575597 7.390820 7.389231 39 H 13.433976 13.003512 10.601036 9.479388 9.313308 40 H 12.393778 11.396982 9.300607 8.416592 7.856927 41 H 9.925072 9.005156 6.882763 5.942493 5.413611 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640674 3.723983 4.034375 3.615484 2.644890 22 C 3.105666 4.125771 4.617398 4.556170 3.865313 23 C 4.750420 5.575503 6.279833 6.589990 6.129373 24 C 4.831564 5.532066 5.924156 6.115343 5.739778 25 C 6.072932 6.588094 6.783659 7.001604 6.786425 26 C 7.186150 7.701097 8.006927 8.321113 8.112624 27 C 8.377389 8.781035 8.950202 9.268050 9.160129 28 C 8.614305 8.901269 8.841582 9.081870 9.078210 29 C 7.718785 7.966628 7.758202 7.896303 7.921148 30 C 6.409077 6.761175 6.653647 6.767133 6.689006 31 C 9.972621 10.183910 10.038422 10.283402 10.352332 32 H 5.621810 6.317623 7.038482 6.644156 5.774752 33 H 5.519293 6.145078 6.051961 4.955752 3.927648 34 H 1.082004 2.111288 3.399723 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345903 3.672894 2.713332 37 H 5.576515 6.345853 7.138290 7.554676 7.138182 38 H 7.280702 7.885976 8.374912 8.740806 8.453098 39 H 9.261375 9.674548 9.915174 10.283319 10.167969 40 H 8.182044 8.328617 7.933730 7.997204 8.113866 41 H 5.817749 6.132852 5.871362 5.859780 5.799002 42 H 4.297554 5.239020 5.254833 4.244339 2.943748 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032784 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133105 3.767880 2.484989 1.399533 31 C 8.825626 7.727407 6.625282 5.707724 4.232133 32 H 6.319301 7.334491 9.050982 9.470189 10.900883 33 H 5.016718 6.466791 8.799944 8.614404 9.790478 34 H 2.972923 3.099940 4.335911 4.720473 6.054389 35 H 4.843408 5.226932 6.636052 6.188690 6.854093 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288755 4.841716 2.741829 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945137 6.153848 5.890041 4.632145 3.404443 41 H 4.471627 3.735339 4.030221 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216416 7.363214 43 H 3.069492 4.100686 6.082481 6.126096 7.404686 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246255 13.629274 12.750270 11.375232 33 H 11.061265 12.185209 12.180841 11.044585 9.796904 34 H 7.023989 8.288311 8.698355 7.945575 6.617017 35 H 8.030839 8.852032 8.650791 7.577640 6.605714 36 H 6.242927 7.309316 7.307129 6.232013 4.945367 37 H 2.926791 4.257244 5.286561 5.303294 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608547 9.725863 9.766378 8.692752 7.427749 43 H 8.476803 9.696871 9.971552 9.082848 7.770750 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088021 5.528104 6.065088 0.000000 35 H 9.758360 8.079759 7.050438 4.189702 0.000000 36 H 8.624440 6.893190 4.890312 3.982098 5.083993 37 H 6.627243 9.743402 9.777977 5.035213 7.434771 38 H 4.584661 11.783577 11.266698 6.958261 8.471156 39 H 2.673483 14.059862 13.158223 9.092076 9.804629 40 H 2.675253 13.221510 11.231837 8.530815 7.677446 41 H 4.599849 10.745039 8.923169 6.177815 5.855921 42 H 11.072865 5.192954 2.573867 4.775423 6.225499 43 H 11.332227 4.806731 3.537308 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584382 2.284665 0.000000 39 H 8.301329 4.713444 2.456810 0.000000 40 H 6.560951 6.321011 4.954261 4.298536 0.000000 41 H 4.160476 4.771166 4.292826 4.954337 2.479760 42 H 2.499287 7.500281 8.826191 10.684079 8.967536 43 H 3.207752 6.965526 8.488050 10.552082 9.535285 41 42 43 41 H 0.000000 42 H 6.627417 0.000000 43 H 7.165621 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237896 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891379918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550544799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2378 1521. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3203. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001219 -0.000000196 0.000000147 2 9 -0.000000193 -0.000001873 0.000000025 3 9 -0.000001159 0.000000711 -0.000000126 4 8 0.000000997 0.000000371 0.000000127 5 1 0.000001063 0.000000408 0.000000138 6 7 -0.000000049 0.000001240 -0.000000089 7 7 0.000000770 0.000000954 0.000000093 8 7 0.000000115 0.000001171 -0.000000018 9 7 0.000000127 0.000000041 -0.000000108 10 7 -0.000000756 -0.000000836 -0.000000092 11 6 0.000000633 0.000000861 0.000000030 12 6 -0.000000213 0.000001357 -0.000000025 13 6 0.000000211 0.000001320 -0.000000044 14 6 0.000000279 0.000000356 0.000000046 15 6 -0.000000143 0.000000197 0.000000067 16 6 -0.000000029 -0.000000793 0.000000053 17 6 -0.000000687 -0.000001175 -0.000000071 18 6 -0.000001138 -0.000001054 -0.000000139 19 6 -0.000001389 -0.000000580 -0.000000146 20 6 -0.000001079 0.000000227 -0.000000197 21 6 -0.000000000 0.000000421 -0.000000030 22 6 0.000000320 0.000000144 0.000000086 23 6 0.000001100 -0.000000518 0.000000133 24 6 0.000000499 -0.000000291 0.000000043 25 6 0.000000206 -0.000000395 0.000000069 26 6 0.000000663 -0.000000636 0.000000189 27 6 0.000000452 -0.000000675 0.000000080 28 6 -0.000000299 -0.000000621 -0.000000010 29 6 -0.000000792 -0.000000415 -0.000000053 30 6 -0.000000507 -0.000000193 -0.000000060 31 6 -0.000000583 -0.000000704 -0.000000049 32 1 0.000000906 0.000000667 0.000000077 33 1 -0.000000725 0.000001692 -0.000000149 34 1 0.000000513 -0.000000869 0.000000095 35 1 -0.000001553 -0.000001496 -0.000000162 36 1 -0.000000401 0.000000778 -0.000000091 37 1 0.000001527 -0.000000737 0.000000226 38 1 0.000001234 -0.000000692 0.000000173 39 1 0.000000785 -0.000000885 0.000000124 40 1 -0.000001309 -0.000000305 -0.000000173 41 1 -0.000000845 -0.000000113 -0.000000128 42 1 -0.000000336 0.000001490 -0.000000084 43 1 0.000000563 0.000001646 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000685 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 0.000000054 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=-3.73D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.61351443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 -0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 -0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 -0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 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D96 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 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=-2.812462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669503 5.269943 7.278478 2 9 0 -1.115070 8.032237 3.889896 3 9 0 3.891448 9.710672 3.949357 4 8 0 3.114462 5.648250 4.846609 5 1 0 3.310369 5.419889 3.916273 6 7 0 5.280782 7.424234 0.936331 7 7 0 4.419045 6.009494 2.463441 8 7 0 4.982850 7.078423 3.075663 9 7 0 2.048228 7.513495 8.466229 10 7 0 -0.476331 9.384190 15.405921 11 6 0 4.621264 6.267862 1.183432 12 6 0 5.485266 7.908073 2.148377 13 6 0 4.947651 7.189106 4.523481 14 6 0 3.542145 6.942822 5.040576 15 6 0 2.431919 8.038003 4.930411 16 6 0 1.069216 7.566278 4.581785 17 6 0 0.118729 8.445202 4.213934 18 6 0 0.358934 9.865700 4.401092 19 6 0 1.646258 10.254523 4.347250 20 6 0 2.669032 9.406424 4.438406 21 6 0 3.080868 7.565697 6.292469 22 6 0 2.302043 6.892513 7.351518 23 6 0 1.021331 5.485250 8.851879 24 6 0 1.322196 6.728955 9.333537 25 6 0 0.937307 7.281652 10.646640 26 6 0 0.399086 6.469699 11.652139 27 6 0 0.031817 7.005718 12.875824 28 6 0 0.204938 8.373560 13.114557 29 6 0 0.748713 9.193472 12.120316 30 6 0 1.110693 8.647297 10.898913 31 6 0 -0.171886 8.933094 14.382061 32 1 0 4.280364 5.596816 0.408740 33 1 0 5.976182 8.836672 2.397703 34 1 0 0.844802 6.509537 4.642370 35 1 0 -0.460513 10.489180 4.752805 36 1 0 3.714594 8.343862 6.705540 37 1 0 0.453247 4.697157 9.323771 38 1 0 0.274065 5.404827 11.488693 39 1 0 -0.382900 6.370419 13.650163 40 1 0 0.883531 10.252711 12.308010 41 1 0 1.532878 9.275226 10.123500 42 1 0 5.318220 8.173740 4.796119 43 1 0 5.597726 6.424120 4.956791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183300 0.000000 3 F 5.978307 5.280710 0.000000 4 O 2.853946 4.948498 4.232261 0.000000 5 H 3.744242 5.139023 4.330077 0.977780 0.000000 6 N 7.609543 7.071078 4.029439 4.810129 4.096338 7 N 5.593880 6.062399 4.023062 2.740789 1.920291 8 N 5.649117 6.225541 2.980476 2.944914 2.500911 9 N 2.566653 5.587340 5.350437 4.209233 5.165102 10 N 9.358790 11.612691 12.265273 11.762232 12.730545 11 C 6.845314 6.583577 4.476149 4.009145 3.147369 12 C 6.916482 6.827352 3.005520 4.243580 3.747892 13 C 4.692489 6.153770 2.793471 2.416450 2.485865 14 C 3.363558 4.919404 2.995624 1.377117 1.907119 15 C 3.709023 3.696462 2.427037 2.486726 2.941882 16 C 3.592444 2.338147 3.600469 2.816379 3.173745 17 C 4.677457 1.340821 3.988084 4.147003 4.407685 18 C 5.578344 2.407404 3.564652 5.057499 5.358288 19 C 5.782618 3.573885 2.344135 4.860322 5.131149 20 C 5.116204 4.063087 1.351309 3.806430 4.071412 21 C 2.869609 4.857562 3.278433 2.401716 3.209901 22 C 1.743036 4.995843 4.694989 2.912522 3.871208 23 C 1.715247 5.972656 7.080005 4.522162 5.440971 24 C 2.544132 6.105083 6.669414 4.951027 5.917198 25 C 3.990940 7.101353 7.712372 6.406900 7.375325 26 C 4.709807 8.061427 9.057226 7.373146 8.331944 27 C 6.084834 9.116797 10.094322 8.707107 9.671469 28 C 6.770318 9.324875 9.968907 9.178868 10.147724 29 C 6.299629 8.518331 8.769768 8.430431 9.386603 30 C 4.982604 7.379609 7.560403 7.045549 8.000750 31 C 8.201846 10.572921 11.223040 10.607315 11.575899 32 H 7.356408 6.867345 5.441602 4.588753 3.643485 33 H 7.422332 7.291063 2.741828 4.934837 4.592061 34 H 3.027506 2.593439 4.473207 2.436162 2.791696 35 H 6.177089 2.685074 4.493458 6.018625 6.373150 36 H 3.736259 5.599162 3.081557 3.328980 4.061161 37 H 2.447567 6.565773 8.114239 5.294490 6.158451 38 H 4.437493 8.159331 9.405708 7.228027 8.158486 39 H 6.783935 9.927765 11.114539 9.500296 10.454298 40 H 7.123336 8.932500 8.899913 9.047133 9.983334 41 H 4.914785 6.885816 6.623633 6.595600 7.520157 42 H 5.282734 6.498344 2.261602 3.352193 3.519842 43 H 4.706728 6.984692 3.837673 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626934 6.153007 0.000000 10 N 15.695694 14.242930 13.680442 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426476 12 C 1.320973 2.200158 1.341864 7.203067 14.611024 13 C 3.610250 2.432010 1.452469 4.904809 12.355787 14 C 4.483240 2.877790 2.440267 3.780550 11.381951 15 C 4.944231 3.761577 3.296686 3.595043 10.954745 16 C 5.571966 4.258205 4.221722 4.006264 11.084017 17 C 6.199343 5.243054 5.179133 4.761623 11.247060 18 C 6.495377 5.925311 5.559341 4.991184 11.046980 19 C 5.731900 5.409007 4.778849 4.963950 11.294116 20 C 4.797379 4.301414 3.553929 4.493544 11.409653 21 C 5.792050 4.344414 3.768662 2.407136 9.950658 22 C 7.092971 5.399511 5.050171 1.301008 8.877005 23 C 9.195569 7.254752 7.183071 2.305866 7.771756 24 C 9.309506 7.570094 7.258341 1.376535 6.867227 25 C 10.638431 8.983631 8.586468 2.458066 5.391641 26 C 11.814002 10.040121 9.743582 3.736202 4.832338 27 C 13.049073 11.342749 10.980036 4.875272 3.509521 28 C 13.227797 11.695887 11.193089 5.073893 2.595351 29 C 12.196367 10.810378 10.208188 4.226513 3.511738 30 C 10.869157 9.437181 8.868947 2.842962 4.834746 31 C 14.587526 13.102580 12.563668 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182885 33 H 2.148062 3.228303 2.130206 7.348920 14.530947 34 H 5.852292 4.215802 4.461126 4.132561 11.218870 35 H 7.544657 7.008485 6.638997 5.379406 10.710282 36 H 6.048342 4.892947 4.047941 2.562481 9.713019 37 H 10.054412 8.032055 8.076298 3.348298 7.734659 38 H 11.853167 9.949957 9.785328 4.090161 5.634102 39 H 13.958128 12.179149 11.879082 5.838679 3.489159 40 H 12.516038 11.288060 10.588521 4.859949 3.492936 41 H 10.093416 8.813142 8.148636 2.473021 5.652677 42 H 3.932064 3.306639 2.066921 4.959685 12.149482 43 H 4.155091 2.788907 2.084426 5.108995 12.443492 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539106 0.000000 14 C 4.061727 3.615556 1.517726 0.000000 15 C 4.686842 4.132738 2.686100 1.563381 0.000000 16 C 5.084460 5.053691 3.897168 2.591247 1.483584 17 C 5.847869 5.775357 4.999209 3.828871 2.455605 18 C 6.439350 5.931804 5.313705 4.368636 2.813879 19 C 5.895241 5.007879 4.508552 3.878459 2.422870 20 C 4.925103 3.926890 3.180542 2.682214 1.473386 21 C 5.491762 4.803316 2.599234 1.472408 1.580952 22 C 6.619234 6.183603 3.883942 2.623135 2.681562 23 C 8.507472 8.410334 6.087212 4.796358 4.887148 24 C 8.804583 8.387372 6.040887 4.837709 4.725739 25 C 10.205470 9.659028 7.320144 6.190957 5.956611 26 C 11.289879 10.874725 8.486741 7.335901 7.195389 27 C 12.582508 12.067828 9.693333 8.585888 8.363952 28 C 12.895335 12.180134 9.884476 8.852861 8.488362 29 C 11.965420 11.114259 8.908449 7.936712 7.474157 30 C 10.600774 9.810975 7.582527 6.567900 6.143280 31 C 14.292710 13.517288 11.244678 10.247856 9.844525 32 H 1.080122 3.133693 4.462258 4.879611 5.460921 33 H 3.147863 1.079564 2.879459 4.061525 4.428802 34 H 5.126824 5.450671 4.160447 2.760790 2.222187 35 H 7.508955 6.985517 6.339663 5.355440 3.795520 36 H 5.968711 4.908455 2.759579 2.182833 2.211309 37 H 9.279257 9.333675 7.032231 5.738472 5.863276 38 H 11.217904 10.984733 8.575561 7.390804 7.389249 39 H 13.433970 13.003493 10.601007 9.479378 9.313330 40 H 12.393785 11.396993 9.300627 8.416602 7.856933 41 H 9.925079 9.005170 6.882790 5.942507 5.413610 42 H 4.143625 2.666275 1.086811 2.174709 2.892610 43 H 3.900787 3.178358 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345839 0.000000 20 C 2.442561 2.734662 2.355605 1.331783 0.000000 21 C 2.640678 3.723990 4.034382 3.615489 2.644888 22 C 3.105678 4.125789 4.617415 4.556181 3.865314 23 C 4.750439 5.575530 6.279857 6.590005 6.129377 24 C 4.831589 5.532104 5.924192 6.115366 5.739784 25 C 6.072963 6.588143 6.783708 7.001635 6.786436 26 C 7.186200 7.701176 8.007004 8.321162 8.112642 27 C 8.377440 8.781117 8.950284 9.268102 9.160149 28 C 8.614342 8.901329 8.841644 9.081910 9.078225 29 C 7.718803 7.966659 7.758236 7.896325 7.921156 30 C 6.409089 6.761196 6.653669 6.767148 6.689010 31 C 9.972659 10.183973 10.038489 10.283445 10.352350 32 H 5.621793 6.317595 7.038455 6.644141 5.774747 33 H 5.519278 6.145054 6.051936 4.955732 3.927636 34 H 1.082004 2.111288 3.399722 3.841138 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480373 4.375913 4.345908 3.672896 2.713326 37 H 5.576532 6.345879 7.138312 7.554691 7.138186 38 H 7.280763 7.886071 8.375002 8.740861 8.453117 39 H 9.261436 9.674646 9.915272 10.283381 10.167993 40 H 8.182051 8.328630 7.933746 7.997215 8.113870 41 H 5.817739 6.132840 5.871350 5.859773 5.798996 42 H 4.297555 5.239020 5.254834 4.244342 2.943750 43 H 4.685355 5.886936 6.292711 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092556 4.721796 3.032786 2.509036 1.399992 27 C 7.276734 5.973667 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213373 4.271897 2.796291 29 C 6.484782 5.518032 4.950547 3.764155 2.421228 30 C 5.125503 4.133110 3.767874 2.484989 1.399533 31 C 8.825627 7.727408 6.625279 5.707723 4.232132 32 H 6.319299 7.334490 9.050985 9.470190 10.900885 33 H 5.016714 6.466787 8.799941 8.614398 9.790471 34 H 2.972926 3.099952 4.335930 4.720497 6.054418 35 H 4.843418 5.226953 6.636082 6.188736 6.854155 36 H 1.085254 2.125794 4.475723 3.903570 4.936991 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288740 4.841706 2.741835 2.737990 2.161345 39 H 8.219614 6.866908 5.077295 4.655014 3.405061 40 H 6.945148 6.153854 5.890035 4.632145 3.404443 41 H 4.471640 3.735348 4.030213 2.674308 2.145395 42 H 2.759442 4.155590 6.491565 6.216412 7.363207 43 H 3.069496 4.100687 6.082481 6.126090 7.404677 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246258 13.629277 12.750274 11.375235 33 H 11.061246 12.185192 12.180833 11.044589 9.796909 34 H 7.024038 8.288359 8.698388 7.945590 6.617027 35 H 8.030937 8.852138 8.650871 7.577684 6.605745 36 H 6.242910 7.309301 7.307124 6.232020 4.945376 37 H 2.926797 4.257245 5.286555 5.303284 4.303129 38 H 1.084573 2.132058 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608522 9.725841 9.766371 8.692762 7.427761 43 H 8.476769 9.696839 9.971541 9.082858 7.770765 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469702 4.162744 0.000000 34 H 10.088055 5.528089 6.065076 0.000000 35 H 9.758447 8.079730 7.050414 4.189702 0.000000 36 H 8.624436 6.893189 4.890308 3.982100 5.084003 37 H 6.627236 9.743407 9.777976 5.035231 7.434798 38 H 4.584662 11.783575 11.266667 6.958323 8.471271 39 H 2.673482 14.059864 13.158198 9.092136 9.804754 40 H 2.675253 13.221515 11.231850 8.530820 7.677467 41 H 4.599849 10.745043 8.923185 6.177804 5.855908 42 H 11.072858 5.192954 2.573867 4.775424 6.225503 43 H 11.332215 4.806729 3.537312 4.764078 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584353 2.284686 0.000000 39 H 8.301308 4.713450 2.456812 0.000000 40 H 6.560967 6.320997 4.954262 4.298536 0.000000 41 H 4.160502 4.771152 4.292826 4.954337 2.479760 42 H 2.499290 7.500282 8.826150 10.684046 8.967558 43 H 3.207759 6.965528 8.487995 10.552037 9.535311 41 42 43 41 H 0.000000 42 H 6.627449 0.000000 43 H 7.165660 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237887 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883029091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542194043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000063 0.000046 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2590 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3015 2938. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001321 -0.000000215 0.000000041 2 9 -0.000000341 -0.000001843 -0.000000004 3 9 -0.000001128 0.000000852 -0.000000237 4 8 0.000001109 0.000000518 0.000000453 5 1 0.000001162 0.000000401 -0.000000021 6 7 -0.000000340 0.000001251 0.000000113 7 7 0.000000654 0.000000993 -0.000000071 8 7 0.000000099 0.000001272 0.000000203 9 7 0.000000081 0.000000001 0.000000049 10 7 -0.000000815 -0.000000796 -0.000000019 11 6 0.000000905 0.000000784 -0.000000153 12 6 -0.000000050 0.000001291 -0.000000250 13 6 0.000000213 0.000001365 0.000000074 14 6 -0.000000036 -0.000000074 -0.000000093 15 6 0.000000061 0.000000410 0.000000194 16 6 -0.000000105 -0.000000751 0.000000171 17 6 -0.000000235 -0.000001443 0.000000122 18 6 -0.000001196 -0.000000717 -0.000000133 19 6 -0.000001621 -0.000000786 -0.000000098 20 6 -0.000001135 0.000000106 -0.000000192 21 6 -0.000000011 0.000000564 -0.000000612 22 6 0.000000142 0.000000089 0.000000160 23 6 0.000001192 -0.000000450 0.000000187 24 6 0.000000390 -0.000000280 0.000000135 25 6 0.000000268 -0.000000419 -0.000000043 26 6 0.000000631 -0.000000560 0.000000125 27 6 0.000000419 -0.000000881 -0.000000053 28 6 -0.000000321 -0.000000454 0.000000119 29 6 -0.000000681 -0.000000442 -0.000000167 30 6 -0.000000428 -0.000000242 0.000000037 31 6 -0.000000526 -0.000000758 -0.000000208 32 1 0.000000880 0.000000700 0.000000142 33 1 -0.000000718 0.000001645 -0.000000127 34 1 0.000000532 -0.000000738 0.000000108 35 1 -0.000001541 -0.000001553 -0.000000185 36 1 -0.000000381 0.000000738 -0.000000030 37 1 0.000001558 -0.000000701 0.000000167 38 1 0.000001129 -0.000000623 0.000000209 39 1 0.000000695 -0.000000879 0.000000109 40 1 -0.000001267 -0.000000314 -0.000000147 41 1 -0.000000831 -0.000000132 -0.000000049 42 1 -0.000000290 0.000001436 -0.000000071 43 1 0.000000553 0.000001638 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 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 0.000000393 RMS 0.000000108 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= 4.91D-11 DEPred=-2.81D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.34732127D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38920 0.61080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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0.00912 0.00000 -0.00000 0.00000 -0.00000 0.00912 D92 -3.11926 -0.00000 -0.00000 0.00000 -0.00000 -3.11926 D93 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 0.00000 0.00000 -0.00000 0.00000 3.13501 D97 -0.00476 -0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D99 3.12382 0.00000 0.00000 -0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 -0.00000 0.00000 3.13363 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 0.00000 -0.00000 0.00346 D106 -3.13979 -0.00000 -0.00000 0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.658185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669539 5.269932 7.278488 2 9 0 -1.115076 8.032227 3.889937 3 9 0 3.891438 9.710672 3.949345 4 8 0 3.114472 5.648249 4.846609 5 1 0 3.310374 5.419889 3.916272 6 7 0 5.280770 7.424239 0.936320 7 7 0 4.419036 6.009500 2.463433 8 7 0 4.982847 7.078427 3.075653 9 7 0 2.048237 7.513493 8.466229 10 7 0 -0.476363 9.384204 15.405901 11 6 0 4.621251 6.267869 1.183423 12 6 0 5.485261 7.908077 2.148365 13 6 0 4.947655 7.189110 4.523471 14 6 0 3.542152 6.942821 5.040574 15 6 0 2.431923 8.038002 4.930418 16 6 0 1.069218 7.566273 4.581805 17 6 0 0.118725 8.445195 4.213963 18 6 0 0.358929 9.865693 4.401118 19 6 0 1.646251 10.254517 4.347263 20 6 0 2.669028 9.406422 4.438408 21 6 0 3.080882 7.565695 6.292470 22 6 0 2.302061 6.892509 7.351521 23 6 0 1.021360 5.485240 8.851885 24 6 0 1.322210 6.728951 9.333539 25 6 0 0.937311 7.281651 10.646638 26 6 0 0.399054 6.469707 11.652125 27 6 0 0.031776 7.005729 12.875805 28 6 0 0.204924 8.373567 13.114546 29 6 0 0.748734 9.193470 12.120316 30 6 0 1.110722 8.647292 10.898918 31 6 0 -0.171910 8.933105 14.382045 32 1 0 4.280345 5.596824 0.408733 33 1 0 5.976180 8.836675 2.397690 34 1 0 0.844807 6.509532 4.642393 35 1 0 -0.460517 10.489172 4.752838 36 1 0 3.714609 8.343860 6.705539 37 1 0 0.453285 4.697141 9.323780 38 1 0 0.274008 5.404839 11.488672 39 1 0 -0.382970 6.370437 13.650133 40 1 0 0.883572 10.252705 12.308017 41 1 0 1.532933 9.275214 10.123515 42 1 0 5.318222 8.173745 4.796108 43 1 0 5.597734 6.424126 4.956779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183303 0.000000 3 F 5.978311 5.280709 0.000000 4 O 2.853943 4.948499 4.232262 0.000000 5 H 3.744239 5.139027 4.330074 0.977780 0.000000 6 N 7.609542 7.071093 4.029434 4.810130 4.096339 7 N 5.593876 6.062403 4.023054 2.740788 1.920290 8 N 5.649114 6.225548 2.980473 2.944914 2.500911 9 N 2.566653 5.587314 5.350442 4.209233 5.165102 10 N 9.358791 11.612632 12.265274 11.762232 12.730544 11 C 6.845312 6.583587 4.476142 4.009145 3.147369 12 C 6.916480 6.827366 3.005520 4.243581 3.747893 13 C 4.692484 6.153772 2.793473 2.416450 2.485865 14 C 3.363554 4.919404 2.995626 1.377117 1.907118 15 C 3.709026 3.696462 2.427038 2.486728 2.941884 16 C 3.592446 2.338147 3.600469 2.816381 3.173748 17 C 4.677460 1.340821 3.988084 4.147004 4.407688 18 C 5.578349 2.407404 3.564653 5.057501 5.358290 19 C 5.782622 3.573884 2.344135 4.860322 5.131149 20 C 5.116208 4.063087 1.351309 3.806431 4.071412 21 C 2.869608 4.857559 3.278438 2.401717 3.209902 22 C 1.743036 4.995833 4.694994 2.912521 3.871207 23 C 1.715247 5.972640 7.080009 4.522159 5.440968 24 C 2.544132 6.105054 6.669418 4.951026 5.917197 25 C 3.990940 7.101314 7.712376 6.406900 7.375324 26 C 4.709808 8.061365 9.057230 7.373149 8.331946 27 C 6.084835 9.116731 10.094325 8.707109 9.671470 28 C 6.770320 9.324823 9.968909 9.178868 10.147723 29 C 6.299630 8.518299 8.769770 8.430429 9.386600 30 C 4.982605 7.379586 7.560405 7.045546 8.000747 31 C 8.201848 10.572865 11.223041 10.607315 11.575898 32 H 7.356406 6.867353 5.441592 4.588753 3.643485 33 H 7.422331 7.291080 2.741834 4.934839 4.592063 34 H 3.027505 2.593440 4.473206 2.436163 2.791701 35 H 6.177096 2.685074 4.493459 6.018627 6.373153 36 H 3.736257 5.599160 3.081567 3.328980 4.061161 37 H 2.447567 6.565759 8.114243 5.294486 6.158447 38 H 4.437494 8.159258 9.405713 7.228034 8.158491 39 H 6.783935 9.927686 11.114541 9.500300 10.454300 40 H 7.123338 8.932479 8.899913 9.047129 9.983329 41 H 4.914787 6.885816 6.623635 6.595595 7.520152 42 H 5.282729 6.498345 2.261607 3.352193 3.519842 43 H 4.706720 6.984694 3.837676 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626933 6.153009 0.000000 10 N 15.695694 14.242929 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823761 15.426474 12 C 1.320973 2.200158 1.341864 7.203071 14.611029 13 C 3.610250 2.432010 1.452469 4.904812 12.355795 14 C 4.483242 2.877789 2.440267 3.780550 11.381951 15 C 4.944234 3.761576 3.296687 3.595036 10.954731 16 C 5.571975 4.258207 4.221727 4.006247 11.083986 17 C 6.199355 5.243056 5.179139 4.761602 11.247015 18 C 6.495387 5.925312 5.559346 4.991166 11.046936 19 C 5.731906 5.409004 4.778850 4.963939 11.294087 20 C 4.797382 4.301411 3.553930 4.493540 11.409639 21 C 5.792051 4.344413 3.768662 2.407137 9.950658 22 C 7.092972 5.399509 5.050171 1.301007 8.877005 23 C 9.195568 7.254748 7.183069 2.305866 7.771758 24 C 9.309506 7.570092 7.258342 1.376535 6.867228 25 C 10.638432 8.983630 8.586470 2.458066 5.391641 26 C 11.814007 10.040124 9.743591 3.736205 4.832338 27 C 13.049076 11.342751 10.980044 4.875274 3.509521 28 C 13.227798 11.695886 11.193092 5.073892 2.595351 29 C 12.196364 10.810374 10.208185 4.226510 3.511738 30 C 10.869154 9.437176 8.868944 2.842958 4.834746 31 C 14.587526 13.102579 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577830 16.182879 33 H 2.148062 3.228303 2.130206 7.348926 14.530955 34 H 5.852302 4.215806 4.461131 4.132542 11.218838 35 H 7.544667 7.008486 6.639001 5.379385 10.710227 36 H 6.048343 4.892946 4.047940 2.562486 9.713025 37 H 10.054410 8.032050 8.076295 3.348298 7.734662 38 H 11.853175 9.949965 9.785343 4.090168 5.634101 39 H 13.958134 12.179154 11.879094 5.838682 3.489159 40 H 12.516032 11.288052 10.588514 4.859945 3.492936 41 H 10.093410 8.813134 8.148627 2.473014 5.652677 42 H 3.932064 3.306639 2.066921 4.959690 12.149491 43 H 4.155091 2.788909 2.084426 5.109000 12.443507 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061727 3.615558 1.517726 0.000000 15 C 4.686843 4.132744 2.686099 1.563381 0.000000 16 C 5.084466 5.053701 3.897169 2.591247 1.483585 17 C 5.847876 5.775369 4.999210 3.828872 2.455605 18 C 6.439355 5.931815 5.313706 4.368637 2.813880 19 C 5.895242 5.007887 4.508552 3.878460 2.422869 20 C 4.925101 3.926895 3.180542 2.682215 1.473386 21 C 5.491762 4.803318 2.599233 1.472408 1.580951 22 C 6.619234 6.183605 3.883942 2.623135 2.681559 23 C 8.507469 8.410334 6.087210 4.796356 4.887145 24 C 8.804582 8.387374 6.040890 4.837709 4.725733 25 C 10.205469 9.659032 7.320149 6.190957 5.956601 26 C 11.289880 10.874734 8.486755 7.335905 7.195377 27 C 12.582508 12.067837 9.693347 8.585892 8.363938 28 C 12.895333 12.180138 9.884483 8.852861 8.488350 29 C 11.965416 11.114258 8.908448 7.936710 7.474147 30 C 10.600769 9.810974 7.582524 6.567897 6.143273 31 C 14.292708 13.517292 11.244685 10.247857 9.844512 32 H 1.080122 3.133693 4.462258 4.879610 5.460920 33 H 3.147863 1.079564 2.879459 4.061528 4.428809 34 H 5.126832 5.450680 4.160449 2.760789 2.222187 35 H 7.508960 6.985528 6.339664 5.355441 3.795521 36 H 5.968711 4.908457 2.759578 2.182833 2.211309 37 H 9.279253 9.333673 7.032228 5.738469 5.863274 38 H 11.217909 10.984747 8.575582 7.390813 7.389238 39 H 13.433973 13.003505 10.601026 9.479384 9.313315 40 H 12.393779 11.396988 9.300620 8.416597 7.856925 41 H 9.925073 9.005163 6.882778 5.942500 5.413606 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900788 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034381 3.615489 2.644890 22 C 3.105670 4.125780 4.617409 4.556178 3.865314 23 C 4.750429 5.575518 6.279850 6.590001 6.129377 24 C 4.831572 5.532081 5.924174 6.115355 5.739780 25 C 6.072940 6.588112 6.783680 7.001618 6.786428 26 C 7.186167 7.701129 8.006962 8.321135 8.112631 27 C 8.377406 8.781066 8.950237 9.268073 9.160136 28 C 8.614313 8.901289 8.841606 9.081886 9.078214 29 C 7.718784 7.966634 7.758212 7.896310 7.921148 30 C 6.409075 6.761178 6.653654 6.767137 6.689005 31 C 9.972629 10.183930 10.038447 10.283418 10.352336 32 H 5.621797 6.317600 7.038458 6.644139 5.774744 33 H 5.519290 6.145070 6.051951 4.955744 3.927645 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375912 4.345909 3.672899 2.713330 37 H 5.576524 6.345870 7.138308 7.554688 7.138186 38 H 7.280725 7.886017 8.374954 8.740832 8.453106 39 H 9.261396 9.674587 9.915217 10.283346 10.167978 40 H 8.182037 8.328613 7.933731 7.997205 8.113864 41 H 5.817736 6.132839 5.871352 5.859774 5.798996 42 H 4.297555 5.239021 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092560 4.721799 3.032784 2.509037 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213375 4.271897 2.796291 29 C 6.484779 5.518030 4.950550 3.764155 2.421228 30 C 5.125500 4.133107 3.767878 2.484989 1.399533 31 C 8.825627 7.727408 6.625280 5.707724 4.232132 32 H 6.319298 7.334489 9.050981 9.470187 10.900882 33 H 5.016717 6.466790 8.799943 8.614403 9.790477 34 H 2.972922 3.099941 4.335916 4.720477 6.054393 35 H 4.843417 5.226947 6.636074 6.188715 6.854122 36 H 1.085254 2.125795 4.475723 3.903574 4.936996 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288748 4.841712 2.741832 2.737992 2.161346 39 H 8.219619 6.866911 5.077293 4.655015 3.405061 40 H 6.945142 6.153850 5.890039 4.632145 3.404443 41 H 4.471633 3.735343 4.030218 2.674308 2.145395 42 H 2.759441 4.155590 6.491564 6.216415 7.363213 43 H 3.069494 4.100687 6.082479 6.126096 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926450 13.246254 13.629272 12.750268 11.375230 33 H 11.061258 12.185204 12.180840 11.044590 9.796909 34 H 7.024003 8.288323 8.698359 7.945570 6.617011 35 H 8.030885 8.852080 8.650824 7.577656 6.605726 36 H 6.242921 7.309311 7.307129 6.232019 4.945374 37 H 2.926793 4.257244 5.286558 5.303290 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608538 9.725856 9.766379 8.692761 7.427758 43 H 8.476792 9.696861 9.971554 9.082859 7.770763 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088024 5.528096 6.065087 0.000000 35 H 9.758395 8.079733 7.050428 4.189702 0.000000 36 H 8.624441 6.893188 4.890310 3.982097 5.084003 37 H 6.627240 9.743402 9.777977 5.035219 7.434794 38 H 4.584661 11.783575 11.266686 6.958282 8.471212 39 H 2.673483 14.059861 13.158214 9.092093 9.804686 40 H 2.675253 13.221508 11.231847 8.530805 7.677449 41 H 4.599849 10.745037 8.923179 6.177799 5.855912 42 H 11.072866 5.192954 2.573868 4.775424 6.225504 43 H 11.332229 4.806731 3.537308 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584371 2.284673 0.000000 39 H 8.301322 4.713446 2.456811 0.000000 40 H 6.560961 6.321005 4.954261 4.298536 0.000000 41 H 4.160491 4.771160 4.292826 4.954337 2.479760 42 H 2.499288 7.500280 8.826174 10.684066 8.967551 43 H 3.207756 6.965524 8.488028 10.552067 9.535305 41 42 43 41 H 0.000000 42 H 6.627436 0.000000 43 H 7.165645 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889382417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548547296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000043 -0.000029 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2111 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 477. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001210 -0.000000188 0.000000093 2 9 -0.000000367 -0.000001887 -0.000000005 3 9 -0.000001269 0.000000736 -0.000000127 4 8 0.000001046 0.000000385 0.000000217 5 1 0.000001085 0.000000402 0.000000064 6 7 -0.000000097 0.000001258 0.000000040 7 7 0.000000725 0.000000891 0.000000027 8 7 0.000000125 0.000001275 -0.000000012 9 7 0.000000122 -0.000000047 0.000000081 10 7 -0.000000744 -0.000000852 -0.000000130 11 6 0.000000687 0.000000833 0.000000005 12 6 -0.000000192 0.000001359 -0.000000103 13 6 0.000000208 0.000001316 0.000000001 14 6 0.000000174 0.000000394 -0.000000070 15 6 -0.000000242 0.000000179 0.000000025 16 6 -0.000000020 -0.000000708 0.000000108 17 6 -0.000000323 -0.000001428 0.000000026 18 6 -0.000001366 -0.000000998 -0.000000145 19 6 -0.000001278 -0.000000478 -0.000000141 20 6 -0.000000869 0.000000049 -0.000000195 21 6 -0.000000028 0.000000469 -0.000000151 22 6 0.000000260 0.000000087 0.000000048 23 6 0.000001126 -0.000000355 0.000000157 24 6 0.000000453 -0.000000290 0.000000152 25 6 0.000000241 -0.000000388 0.000000002 26 6 0.000000731 -0.000000543 -0.000000001 27 6 0.000000443 -0.000001026 0.000000005 28 6 -0.000000237 -0.000000671 -0.000000183 29 6 -0.000000647 -0.000000256 -0.000000364 30 6 -0.000000513 -0.000000384 -0.000000076 31 6 -0.000000736 -0.000000488 0.000000433 32 1 0.000000926 0.000000668 0.000000101 33 1 -0.000000751 0.000001659 -0.000000142 34 1 0.000000529 -0.000000762 0.000000086 35 1 -0.000001578 -0.000001470 -0.000000139 36 1 -0.000000365 0.000000795 -0.000000055 37 1 0.000001523 -0.000000733 0.000000196 38 1 0.000001230 -0.000000676 0.000000229 39 1 0.000000776 -0.000000903 0.000000214 40 1 -0.000001343 -0.000000240 -0.000000130 41 1 -0.000000900 -0.000000097 -0.000000095 42 1 -0.000000338 0.000001483 -0.000000081 43 1 0.000000582 0.000001631 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000076 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= -3.96D-11 DEPred=-3.66D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.09489489D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50282 0.49718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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-0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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 0.000011 0.000004 NO Predicted change in Energy=-2.061680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669523 5.269937 7.278483 2 9 0 -1.115074 8.032234 3.889925 3 9 0 3.891442 9.710672 3.949347 4 8 0 3.114467 5.648250 4.846608 5 1 0 3.310371 5.419889 3.916272 6 7 0 5.280777 7.424234 0.936324 7 7 0 4.419040 6.009496 2.463437 8 7 0 4.982849 7.078424 3.075657 9 7 0 2.048234 7.513493 8.466229 10 7 0 -0.476351 9.384198 15.405909 11 6 0 4.621257 6.267864 1.183426 12 6 0 5.485264 7.908073 2.148369 13 6 0 4.947653 7.189108 4.523475 14 6 0 3.542149 6.942822 5.040574 15 6 0 2.431922 8.038003 4.930416 16 6 0 1.069217 7.566277 4.581799 17 6 0 0.118727 8.445200 4.213954 18 6 0 0.358932 9.865698 4.401110 19 6 0 1.646255 10.254521 4.347259 20 6 0 2.669030 9.406424 4.438407 21 6 0 3.080877 7.565697 6.292469 22 6 0 2.302054 6.892511 7.351520 23 6 0 1.021347 5.485245 8.851881 24 6 0 1.322204 6.728953 9.333538 25 6 0 0.937309 7.281651 10.646638 26 6 0 0.399071 6.469703 11.652131 27 6 0 0.031796 7.005723 12.875813 28 6 0 0.204929 8.373564 13.114550 29 6 0 0.748721 9.193472 12.120314 30 6 0 1.110706 8.647295 10.898914 31 6 0 -0.171901 8.933100 14.382052 32 1 0 4.280354 5.596818 0.408736 33 1 0 5.976182 8.836672 2.397694 34 1 0 0.844804 6.509536 4.642386 35 1 0 -0.460514 10.489178 4.752827 36 1 0 3.714604 8.343860 6.705540 37 1 0 0.453267 4.697149 9.323774 38 1 0 0.274038 5.404832 11.488682 39 1 0 -0.382935 6.370428 13.650147 40 1 0 0.883548 10.252709 12.308011 41 1 0 1.532904 9.275220 10.123506 42 1 0 5.318221 8.173743 4.796112 43 1 0 5.597730 6.424123 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978309 5.280709 0.000000 4 O 2.853944 4.948499 4.232261 0.000000 5 H 3.744240 5.139028 4.330075 0.977780 0.000000 6 N 7.609541 7.071091 4.029436 4.810129 4.096338 7 N 5.593877 6.062405 4.023058 2.740788 1.920290 8 N 5.649115 6.225548 2.980475 2.944914 2.500910 9 N 2.566653 5.587323 5.350442 4.209233 5.165102 10 N 9.358791 11.612651 12.265276 11.762232 12.730545 11 C 6.845312 6.583588 4.476145 4.009145 3.147368 12 C 6.916480 6.827363 3.005520 4.243580 3.747892 13 C 4.692486 6.153772 2.793473 2.416450 2.485864 14 C 3.363555 4.919404 2.995626 1.377117 1.907118 15 C 3.709024 3.696462 2.427038 2.486727 2.941884 16 C 3.592443 2.338147 3.600469 2.816381 3.173749 17 C 4.677456 1.340821 3.988084 4.147004 4.407688 18 C 5.578346 2.407404 3.564652 5.057501 5.358291 19 C 5.782619 3.573885 2.344135 4.860322 5.131150 20 C 5.116206 4.063087 1.351309 3.806430 4.071413 21 C 2.869609 4.857559 3.278437 2.401717 3.209902 22 C 1.743036 4.995835 4.694993 2.912521 3.871207 23 C 1.715247 5.972643 7.080008 4.522160 5.440969 24 C 2.544132 6.105063 6.669418 4.951026 5.917197 25 C 3.990940 7.101326 7.712376 6.406899 7.375325 26 C 4.709808 8.061389 9.057230 7.373147 8.331945 27 C 6.084835 9.116756 10.094325 8.707108 9.671469 28 C 6.770319 9.324840 9.968910 9.178867 10.147723 29 C 6.299629 8.518305 8.769771 8.430430 9.386601 30 C 4.982604 7.379589 7.560406 7.045547 8.000748 31 C 8.201847 10.572883 11.223043 10.607315 11.575898 32 H 7.356406 6.867355 5.441596 4.588753 3.643484 33 H 7.422331 7.291076 2.741832 4.934838 4.592061 34 H 3.027502 2.593439 4.473206 2.436163 2.791701 35 H 6.177092 2.685074 4.493459 6.018627 6.373154 36 H 3.736258 5.599160 3.081565 3.328980 4.061161 37 H 2.447567 6.565760 8.114242 5.294487 6.158448 38 H 4.437494 8.159288 9.405712 7.228031 8.158489 39 H 6.783935 9.927718 11.114542 9.500298 10.454299 40 H 7.123337 8.932479 8.899915 9.047131 9.983331 41 H 4.914786 6.885807 6.623636 6.595597 7.520155 42 H 5.282731 6.498345 2.261606 3.352193 3.519842 43 H 4.706723 6.984694 3.837675 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626933 6.153009 0.000000 10 N 15.695695 14.242930 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426476 12 C 1.320973 2.200158 1.341865 7.203070 14.611028 13 C 3.610250 2.432010 1.452469 4.904811 12.355793 14 C 4.483241 2.877790 2.440267 3.780550 11.381951 15 C 4.944234 3.761578 3.296688 3.595039 10.954736 16 C 5.571974 4.258209 4.221727 4.006253 11.083996 17 C 6.199354 5.243058 5.179139 4.761609 11.247030 18 C 6.495386 5.925315 5.559346 4.991173 11.046952 19 C 5.731906 5.409007 4.778851 4.963943 11.294098 20 C 4.797382 4.301414 3.553931 4.493542 11.409645 21 C 5.792051 4.344414 3.768662 2.407137 9.950658 22 C 7.092972 5.399510 5.050171 1.301007 8.877005 23 C 9.195568 7.254749 7.183069 2.305866 7.771757 24 C 9.309506 7.570093 7.258342 1.376535 6.867228 25 C 10.638432 8.983631 8.586469 2.458066 5.391641 26 C 11.814005 10.040122 9.743586 3.736203 4.832338 27 C 13.049075 11.342750 10.980040 4.875273 3.509521 28 C 13.227798 11.695887 11.193091 5.073892 2.595351 29 C 12.196367 10.810376 10.208187 4.226511 3.511739 30 C 10.869157 9.437179 8.868946 2.842960 4.834747 31 C 14.587527 13.102579 12.563671 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182882 33 H 2.148062 3.228303 2.130206 7.348924 14.530953 34 H 5.852301 4.215807 4.461131 4.132547 11.218848 35 H 7.544666 7.008488 6.639001 5.379393 10.710246 36 H 6.048343 4.892946 4.047940 2.562484 9.713024 37 H 10.054410 8.032051 8.076296 3.348298 7.734661 38 H 11.853171 9.949960 9.785336 4.090164 5.634102 39 H 13.958132 12.179152 11.879089 5.838681 3.489160 40 H 12.516036 11.288056 10.588518 4.859947 3.492936 41 H 10.093414 8.813138 8.148633 2.473017 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149488 43 H 4.155091 2.788908 2.084426 5.108997 12.443500 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615557 1.517726 0.000000 15 C 4.686844 4.132743 2.686100 1.563381 0.000000 16 C 5.084467 5.053699 3.897169 2.591247 1.483585 17 C 5.847877 5.775367 4.999210 3.828872 2.455605 18 C 6.439357 5.931814 5.313706 4.368637 2.813880 19 C 5.895245 5.007886 4.508552 3.878460 2.422869 20 C 4.925104 3.926894 3.180542 2.682214 1.473386 21 C 5.491763 4.803318 2.599233 1.472408 1.580951 22 C 6.619234 6.183605 3.883942 2.623135 2.681560 23 C 8.507470 8.410334 6.087211 4.796356 4.887145 24 C 8.804582 8.387373 6.040888 4.837709 4.725735 25 C 10.205470 9.659030 7.320147 6.190957 5.956605 26 C 11.289879 10.874730 8.486748 7.335903 7.195381 27 C 12.582508 12.067833 9.693340 8.585890 8.363944 28 C 12.895334 12.180137 9.884480 8.852861 8.488354 29 C 11.965418 11.114260 8.908450 7.936711 7.474150 30 C 10.600772 9.810975 7.582526 6.567898 6.143275 31 C 14.292710 13.517292 11.244682 10.247857 9.844517 32 H 1.080122 3.133693 4.462258 4.879610 5.460922 33 H 3.147863 1.079564 2.879459 4.061527 4.428807 34 H 5.126832 5.450678 4.160448 2.760789 2.222187 35 H 7.508962 6.985526 6.339664 5.355441 3.795521 36 H 5.968711 4.908457 2.759578 2.182833 2.211309 37 H 9.279254 9.333674 7.032229 5.738470 5.863274 38 H 11.217906 10.984740 8.575571 7.390809 7.389243 39 H 13.433972 13.003500 10.601017 9.479381 9.313321 40 H 12.393783 11.396992 9.300624 8.416600 7.856927 41 H 9.925076 9.005168 6.882785 5.942503 5.413606 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900788 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723987 4.034381 3.615489 2.644889 22 C 3.105672 4.125782 4.617411 4.556179 3.865314 23 C 4.750431 5.575521 6.279852 6.590002 6.129377 24 C 4.831577 5.532088 5.924180 6.115359 5.739782 25 C 6.072947 6.588122 6.783690 7.001624 6.786431 26 C 7.186179 7.701147 8.006979 8.321146 8.112636 27 C 8.377419 8.781085 8.950256 9.268085 9.160142 28 C 8.614323 8.901302 8.841619 9.081895 9.078219 29 C 7.718788 7.966639 7.758218 7.896314 7.921151 30 C 6.409077 6.761180 6.653656 6.767139 6.689006 31 C 9.972639 10.183944 10.038462 10.283429 10.352342 32 H 5.621799 6.317603 7.038461 6.644143 5.774747 33 H 5.519286 6.145065 6.051947 4.955741 3.927643 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375912 4.345909 3.672898 2.713329 37 H 5.576524 6.345870 7.138307 7.554688 7.138185 38 H 7.280741 7.886040 8.374975 8.740845 8.453111 39 H 9.261412 9.674611 9.915240 10.283361 10.167985 40 H 8.182038 8.328614 7.933731 7.997206 8.113866 41 H 5.817732 6.132833 5.871345 5.859770 5.798995 42 H 4.297555 5.239021 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092558 4.721797 3.032785 2.509036 1.399992 27 C 7.276736 5.973668 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213374 4.271897 2.796291 29 C 6.484781 5.518031 4.950548 3.764154 2.421228 30 C 5.125501 4.133108 3.767876 2.484989 1.399533 31 C 8.825628 7.727408 6.625280 5.707724 4.232133 32 H 6.319299 7.334490 9.050982 9.470188 10.900883 33 H 5.016716 6.466789 8.799942 8.614401 9.790475 34 H 2.972923 3.099944 4.335918 4.720483 6.054400 35 H 4.843417 5.226949 6.636076 6.188723 6.854134 36 H 1.085254 2.125795 4.475723 3.903572 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288744 4.841709 2.741834 2.737991 2.161345 39 H 8.219616 6.866909 5.077294 4.655014 3.405061 40 H 6.945145 6.153852 5.890037 4.632145 3.404443 41 H 4.471637 3.735345 4.030215 2.674308 2.145395 42 H 2.759441 4.155590 6.491565 6.216414 7.363211 43 H 3.069494 4.100686 6.082479 6.126093 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926451 13.246255 13.629274 12.750271 11.375233 33 H 11.061253 12.185199 12.180839 11.044591 9.796911 34 H 7.024015 8.288335 8.698368 7.945574 6.617013 35 H 8.030907 8.852103 8.650841 7.577663 6.605729 36 H 6.242916 7.309307 7.307128 6.232021 4.945376 37 H 2.926795 4.257245 5.286557 5.303286 4.303132 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608530 9.725849 9.766376 8.692762 7.427761 43 H 8.476780 9.696850 9.971548 9.082860 7.770765 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088034 5.528097 6.065084 0.000000 35 H 9.758414 8.079737 7.050424 4.189702 0.000000 36 H 8.624440 6.893189 4.890310 3.982097 5.084003 37 H 6.627238 9.743404 9.777977 5.035220 7.434793 38 H 4.584662 11.783574 11.266677 6.958298 8.471238 39 H 2.673483 14.059862 13.158208 9.092109 9.804715 40 H 2.675253 13.221511 11.231850 8.530806 7.677449 41 H 4.599850 10.745040 8.923184 6.177796 5.855903 42 H 11.072864 5.192954 2.573868 4.775424 6.225504 43 H 11.332223 4.806730 3.537310 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584362 2.284680 0.000000 39 H 8.301316 4.713449 2.456811 0.000000 40 H 6.560966 6.321001 4.954262 4.298536 0.000000 41 H 4.160498 4.771156 4.292826 4.954337 2.479760 42 H 2.499288 7.500281 8.826162 10.684057 8.967556 43 H 3.207756 6.965525 8.488011 10.552052 9.535309 41 42 43 41 H 0.000000 42 H 6.627444 0.000000 43 H 7.165653 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886906965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9546071889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2860 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3344 2661. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001250 -0.000000253 0.000000153 2 9 -0.000000275 -0.000001879 0.000000033 3 9 -0.000001152 0.000000758 -0.000000191 4 8 0.000001057 0.000000375 0.000000192 5 1 0.000001078 0.000000416 0.000000105 6 7 -0.000000143 0.000001266 -0.000000064 7 7 0.000000731 0.000000984 0.000000034 8 7 0.000000078 0.000001192 0.000000035 9 7 0.000000108 0.000000030 -0.000000098 10 7 -0.000000792 -0.000000816 -0.000000077 11 6 0.000000721 0.000000834 0.000000033 12 6 -0.000000157 0.000001287 -0.000000083 13 6 0.000000222 0.000001310 -0.000000015 14 6 0.000000150 0.000000241 0.000000015 15 6 0.000000003 0.000000212 0.000000144 16 6 -0.000000121 -0.000000748 0.000000058 17 6 -0.000000495 -0.000001208 -0.000000010 18 6 -0.000001167 -0.000000951 -0.000000085 19 6 -0.000001497 -0.000000648 -0.000000131 20 6 -0.000001090 0.000000236 -0.000000238 21 6 0.000000056 0.000000463 -0.000000203 22 6 0.000000222 0.000000191 0.000000124 23 6 0.000001134 -0.000000495 0.000000131 24 6 0.000000486 -0.000000298 0.000000032 25 6 0.000000228 -0.000000391 0.000000051 26 6 0.000000628 -0.000000583 0.000000164 27 6 0.000000404 -0.000000636 0.000000056 28 6 -0.000000314 -0.000000586 0.000000028 29 6 -0.000000760 -0.000000455 0.000000010 30 6 -0.000000454 -0.000000241 -0.000000004 31 6 -0.000000526 -0.000000773 -0.000000195 32 1 0.000000893 0.000000673 0.000000081 33 1 -0.000000715 0.000001708 -0.000000128 34 1 0.000000512 -0.000000879 0.000000088 35 1 -0.000001525 -0.000001530 -0.000000166 36 1 -0.000000394 0.000000774 -0.000000064 37 1 0.000001543 -0.000000740 0.000000207 38 1 0.000001168 -0.000000680 0.000000178 39 1 0.000000725 -0.000000867 0.000000093 40 1 -0.000001268 -0.000000328 -0.000000157 41 1 -0.000000796 -0.000000115 -0.000000101 42 1 -0.000000319 0.000001506 -0.000000074 43 1 0.000000564 0.000001643 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000684 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 0.000000057 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= 3.64D-12 DEPred=-2.06D-11 R=-1.76D-01 Trust test=-1.76D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.75787926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60426 0.39574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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-0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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=-5.475891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669531 5.269935 7.278484 2 9 0 -1.115076 8.032233 3.889937 3 9 0 3.891439 9.710671 3.949343 4 8 0 3.114469 5.648249 4.846608 5 1 0 3.310372 5.419889 3.916271 6 7 0 5.280774 7.424235 0.936321 7 7 0 4.419038 6.009497 2.463434 8 7 0 4.982848 7.078425 3.075654 9 7 0 2.048237 7.513493 8.466229 10 7 0 -0.476359 9.384202 15.405903 11 6 0 4.621255 6.267865 1.183424 12 6 0 5.485263 7.908074 2.148366 13 6 0 4.947654 7.189108 4.523472 14 6 0 3.542150 6.942821 5.040573 15 6 0 2.431923 8.038003 4.930417 16 6 0 1.069217 7.566276 4.581804 17 6 0 0.118726 8.445199 4.213963 18 6 0 0.358931 9.865698 4.401119 19 6 0 1.646254 10.254520 4.347264 20 6 0 2.669030 9.406423 4.438408 21 6 0 3.080880 7.565696 6.292469 22 6 0 2.302058 6.892510 7.351520 23 6 0 1.021354 5.485242 8.851883 24 6 0 1.322207 6.728952 9.333538 25 6 0 0.937310 7.281651 10.646637 26 6 0 0.399065 6.469704 11.652128 27 6 0 0.031788 7.005726 12.875809 28 6 0 0.204925 8.373566 13.114547 29 6 0 0.748724 9.193472 12.120313 30 6 0 1.110711 8.647294 10.898914 31 6 0 -0.171907 8.933103 14.382047 32 1 0 4.280351 5.596820 0.408734 33 1 0 5.976182 8.836672 2.397691 34 1 0 0.844805 6.509535 4.642391 35 1 0 -0.460514 10.489177 4.752839 36 1 0 3.714608 8.343859 6.705539 37 1 0 0.453275 4.697145 9.323776 38 1 0 0.274029 5.404834 11.488678 39 1 0 -0.382948 6.370431 13.650142 40 1 0 0.883554 10.252708 12.308011 41 1 0 1.532913 9.275218 10.123508 42 1 0 5.318221 8.173743 4.796109 43 1 0 5.597732 6.424124 4.956781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978311 5.280708 0.000000 4 O 2.853943 4.948500 4.232262 0.000000 5 H 3.744239 5.139030 4.330074 0.977780 0.000000 6 N 7.609542 7.071097 4.029434 4.810129 4.096338 7 N 5.593876 6.062408 4.023056 2.740788 1.920290 8 N 5.649114 6.225551 2.980474 2.944914 2.500910 9 N 2.566653 5.587315 5.350443 4.209233 5.165102 10 N 9.358791 11.612634 12.265277 11.762232 12.730545 11 C 6.845312 6.583593 4.476143 4.009145 3.147368 12 C 6.916480 6.827368 3.005520 4.243581 3.747892 13 C 4.692485 6.153773 2.793473 2.416450 2.485864 14 C 3.363555 4.919404 2.995627 1.377117 1.907118 15 C 3.709025 3.696462 2.427038 2.486728 2.941884 16 C 3.592443 2.338147 3.600468 2.816381 3.173749 17 C 4.677456 1.340821 3.988083 4.147005 4.407690 18 C 5.578346 2.407404 3.564652 5.057501 5.358292 19 C 5.782619 3.573884 2.344135 4.860322 5.131150 20 C 5.116207 4.063087 1.351309 3.806431 4.071412 21 C 2.869608 4.857558 3.278439 2.401717 3.209902 22 C 1.743036 4.995832 4.694995 2.912522 3.871208 23 C 1.715247 5.972638 7.080009 4.522160 5.440969 24 C 2.544132 6.105054 6.669419 4.951026 5.917197 25 C 3.990940 7.101314 7.712378 6.406900 7.375325 26 C 4.709808 8.061373 9.057232 7.373148 8.331945 27 C 6.084835 9.116739 10.094327 8.707109 9.671469 28 C 6.770319 9.324824 9.968912 9.178868 10.147723 29 C 6.299630 8.518293 8.769772 8.430429 9.386601 30 C 4.982604 7.379580 7.560407 7.045547 8.000747 31 C 8.201847 10.572867 11.223044 10.607315 11.575898 32 H 7.356406 6.867361 5.441594 4.588753 3.643484 33 H 7.422331 7.291081 2.741833 4.934839 4.592062 34 H 3.027502 2.593440 4.473206 2.436164 2.791702 35 H 6.177092 2.685074 4.493459 6.018627 6.373155 36 H 3.736257 5.599159 3.081568 3.328980 4.061161 37 H 2.447567 6.565756 8.114243 5.294486 6.158448 38 H 4.437494 8.159271 9.405714 7.228032 8.158490 39 H 6.783935 9.927698 11.114543 9.500299 10.454300 40 H 7.123337 8.932469 8.899916 9.047130 9.983331 41 H 4.914786 6.885802 6.623637 6.595597 7.520154 42 H 5.282730 6.498345 2.261607 3.352193 3.519842 43 H 4.706721 6.984695 3.837676 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153009 0.000000 10 N 15.695695 14.242930 13.680446 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426475 12 C 1.320973 2.200158 1.341864 7.203071 14.611029 13 C 3.610250 2.432010 1.452469 4.904812 12.355795 14 C 4.483242 2.877789 2.440267 3.780550 11.381952 15 C 4.944236 3.761578 3.296688 3.595037 10.954733 16 C 5.571977 4.258210 4.221728 4.006248 11.083988 17 C 6.199358 5.243060 5.179141 4.761602 11.247017 18 C 6.495391 5.925316 5.559348 4.991166 11.046938 19 C 5.731909 5.409008 4.778852 4.963939 11.294089 20 C 4.797384 4.301413 3.553931 4.493541 11.409642 21 C 5.792052 4.344413 3.768662 2.407137 9.950658 22 C 7.092973 5.399509 5.050171 1.301007 8.877005 23 C 9.195568 7.254749 7.183069 2.305866 7.771757 24 C 9.309507 7.570092 7.258342 1.376535 6.867228 25 C 10.638433 8.983630 8.586470 2.458066 5.391641 26 C 11.814006 10.040123 9.743588 3.736203 4.832338 27 C 13.049076 11.342750 10.980042 4.875274 3.509521 28 C 13.227798 11.695887 11.193092 5.073892 2.595351 29 C 12.196366 10.810375 10.208187 4.226511 3.511739 30 C 10.869156 9.437178 8.868945 2.842959 4.834747 31 C 14.587528 13.102579 12.563672 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182881 33 H 2.148062 3.228303 2.130206 7.348926 14.530955 34 H 5.852304 4.215808 4.461132 4.132543 11.218840 35 H 7.544671 7.008490 6.639003 5.379385 10.710228 36 H 6.048344 4.892946 4.047940 2.562485 9.713025 37 H 10.054410 8.032050 8.076295 3.348298 7.734661 38 H 11.853173 9.949962 9.785339 4.090166 5.634102 39 H 13.958133 12.179153 11.879091 5.838681 3.489160 40 H 12.516035 11.288055 10.588517 4.859946 3.492936 41 H 10.093413 8.813136 8.148631 2.473016 5.652677 42 H 3.932064 3.306639 2.066921 4.959689 12.149490 43 H 4.155091 2.788909 2.084426 5.108998 12.443504 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615558 1.517726 0.000000 15 C 4.686845 4.132744 2.686099 1.563381 0.000000 16 C 5.084469 5.053702 3.897170 2.591247 1.483585 17 C 5.847881 5.775371 4.999211 3.828872 2.455605 18 C 6.439360 5.931818 5.313707 4.368637 2.813880 19 C 5.895246 5.007889 4.508552 3.878459 2.422869 20 C 4.925104 3.926896 3.180542 2.682215 1.473386 21 C 5.491763 4.803318 2.599233 1.472408 1.580951 22 C 6.619234 6.183605 3.883942 2.623135 2.681559 23 C 8.507470 8.410335 6.087210 4.796356 4.887145 24 C 8.804582 8.387374 6.040889 4.837709 4.725733 25 C 10.205470 9.659031 7.320148 6.190957 5.956602 26 C 11.289880 10.874732 8.486751 7.335904 7.195379 27 C 12.582508 12.067835 9.693343 8.585891 8.363940 28 C 12.895334 12.180138 9.884482 8.852861 8.488351 29 C 11.965417 11.114260 8.908450 7.936711 7.474147 30 C 10.600771 9.810975 7.582526 6.567898 6.143272 31 C 14.292710 13.517293 11.244684 10.247857 9.844514 32 H 1.080122 3.133693 4.462258 4.879610 5.460923 33 H 3.147863 1.079564 2.879459 4.061528 4.428808 34 H 5.126835 5.450681 4.160449 2.760790 2.222187 35 H 7.508966 6.985530 6.339664 5.355441 3.795521 36 H 5.968711 4.908457 2.759577 2.182833 2.211309 37 H 9.279253 9.333674 7.032228 5.738470 5.863274 38 H 11.217908 10.984744 8.575576 7.390810 7.389240 39 H 13.433972 13.003502 10.601021 9.479383 9.313318 40 H 12.393781 11.396991 9.300624 8.416599 7.856924 41 H 9.925075 9.005167 6.882783 5.942502 5.413604 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900788 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723986 4.034380 3.615488 2.644890 22 C 3.105670 4.125779 4.617408 4.556177 3.865314 23 C 4.750428 5.575517 6.279848 6.590000 6.129376 24 C 4.831573 5.532082 5.924174 6.115355 5.739781 25 C 6.072941 6.588113 6.783681 7.001618 6.786429 26 C 7.186172 7.701135 8.006967 8.321139 8.112633 27 C 8.377410 8.781072 8.950243 9.268077 9.160138 28 C 8.614315 8.901290 8.841607 9.081887 9.078215 29 C 7.718783 7.966630 7.758208 7.896308 7.921148 30 C 6.409072 6.761173 6.653648 6.767134 6.689004 31 C 9.972631 10.183932 10.038449 10.283420 10.352339 32 H 5.621801 6.317607 7.038465 6.644144 5.774747 33 H 5.519289 6.145070 6.051952 4.955744 3.927645 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375911 4.345908 3.672898 2.713331 37 H 5.576522 6.345867 7.138304 7.554686 7.138185 38 H 7.280733 7.886027 8.374963 8.740838 8.453109 39 H 9.261403 9.674596 9.915225 10.283352 10.167982 40 H 8.182033 8.328605 7.933722 7.997200 8.113863 41 H 5.817730 6.132828 5.871340 5.859767 5.798994 42 H 4.297555 5.239021 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092559 4.721798 3.032785 2.509036 1.399992 27 C 7.276737 5.973668 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213375 4.271897 2.796291 29 C 6.484780 5.518030 4.950548 3.764155 2.421228 30 C 5.125501 4.133108 3.767876 2.484989 1.399533 31 C 8.825628 7.727408 6.625280 5.707724 4.232133 32 H 6.319299 7.334490 9.050982 9.470188 10.900883 33 H 5.016717 6.466790 8.799943 8.614403 9.790477 34 H 2.972922 3.099941 4.335916 4.720478 6.054394 35 H 4.843415 5.226945 6.636072 6.188714 6.854122 36 H 1.085254 2.125795 4.475723 3.903573 4.936995 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288746 4.841710 2.741833 2.737991 2.161346 39 H 8.219617 6.866910 5.077294 4.655015 3.405061 40 H 6.945144 6.153851 5.890037 4.632145 3.404443 41 H 4.471636 3.735344 4.030216 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216415 7.363212 43 H 3.069494 4.100686 6.082479 6.126094 7.404684 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926451 13.246255 13.629274 12.750270 11.375232 33 H 11.061255 12.185202 12.180840 11.044591 9.796911 34 H 7.024008 8.288328 8.698361 7.945569 6.617008 35 H 8.030892 8.852086 8.650825 7.577650 6.605719 36 H 6.242918 7.309309 7.307129 6.232021 4.945376 37 H 2.926795 4.257245 5.286557 5.303288 4.303133 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608534 9.725852 9.766378 8.692762 7.427761 43 H 8.476785 9.696855 9.971551 9.082861 7.770765 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088027 5.528099 6.065087 0.000000 35 H 9.758396 8.079740 7.050429 4.189702 0.000000 36 H 8.624441 6.893189 4.890310 3.982097 5.084002 37 H 6.627239 9.743403 9.777977 5.035218 7.434790 38 H 4.584662 11.783575 11.266681 6.958290 8.471223 39 H 2.673483 14.059862 13.158211 9.092101 9.804696 40 H 2.675253 13.221510 11.231850 8.530801 7.677438 41 H 4.599850 10.745039 8.923183 6.177793 5.855896 42 H 11.072866 5.192954 2.573867 4.775424 6.225503 43 H 11.332226 4.806731 3.537309 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584366 2.284678 0.000000 39 H 8.301318 4.713448 2.456811 0.000000 40 H 6.560965 6.321003 4.954262 4.298536 0.000000 41 H 4.160496 4.771157 4.292826 4.954337 2.479760 42 H 2.499288 7.500280 8.826167 10.684061 8.967555 43 H 3.207755 6.965525 8.488018 10.552058 9.535309 41 42 43 41 H 0.000000 42 H 6.627442 0.000000 43 H 7.165651 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237894 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888524988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547689882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3335 1229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3335 1229. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 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 0.000001192 -0.000000268 0.000000134 2 9 -0.000000195 -0.000001882 0.000000025 3 9 -0.000001070 0.000000755 -0.000000179 4 8 0.000001017 0.000000377 0.000000158 5 1 0.000001078 0.000000406 0.000000119 6 7 -0.000000101 0.000001256 -0.000000106 7 7 0.000000760 0.000000969 0.000000041 8 7 0.000000093 0.000001172 0.000000032 9 7 0.000000124 0.000000018 -0.000000022 10 7 -0.000000764 -0.000000825 -0.000000067 11 6 0.000000689 0.000000828 0.000000053 12 6 -0.000000199 0.000001333 -0.000000059 13 6 0.000000209 0.000001312 -0.000000031 14 6 0.000000210 0.000000303 0.000000054 15 6 -0.000000003 0.000000129 0.000000112 16 6 -0.000000164 -0.000000749 0.000000044 17 6 -0.000000586 -0.000001103 -0.000000043 18 6 -0.000001111 -0.000001019 -0.000000128 19 6 -0.000001572 -0.000000656 -0.000000124 20 6 -0.000001149 0.000000286 -0.000000184 21 6 0.000000067 0.000000449 -0.000000148 22 6 0.000000249 0.000000182 0.000000118 23 6 0.000001110 -0.000000479 0.000000130 24 6 0.000000514 -0.000000283 0.000000002 25 6 0.000000210 -0.000000399 0.000000060 26 6 0.000000656 -0.000000610 0.000000161 27 6 0.000000446 -0.000000640 0.000000093 28 6 -0.000000303 -0.000000602 0.000000021 29 6 -0.000000793 -0.000000432 -0.000000011 30 6 -0.000000496 -0.000000229 -0.000000039 31 6 -0.000000552 -0.000000755 -0.000000168 32 1 0.000000908 0.000000668 0.000000080 33 1 -0.000000720 0.000001712 -0.000000133 34 1 0.000000519 -0.000000909 0.000000094 35 1 -0.000001506 -0.000001538 -0.000000180 36 1 -0.000000393 0.000000785 -0.000000071 37 1 0.000001539 -0.000000725 0.000000205 38 1 0.000001211 -0.000000681 0.000000181 39 1 0.000000769 -0.000000877 0.000000110 40 1 -0.000001296 -0.000000321 -0.000000169 41 1 -0.000000835 -0.000000112 -0.000000119 42 1 -0.000000325 0.000001507 -0.000000075 43 1 0.000000562 0.000001647 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000686 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 0.000000045 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= 4.09D-12 DEPred=-5.48D-12 R=-7.47D-01 Trust test=-7.47D-01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.32951252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 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2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00723 D96 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.455296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669489 5.269949 7.278472 2 9 0 -1.115071 8.032240 3.889889 3 9 0 3.891445 9.710674 3.949353 4 8 0 3.114459 5.648252 4.846609 5 1 0 3.310371 5.419889 3.916275 6 7 0 5.280790 7.424227 0.936334 7 7 0 4.419054 6.009487 2.463446 8 7 0 4.982853 7.078421 3.075666 9 7 0 2.048224 7.513496 8.466228 10 7 0 -0.476316 9.384183 15.405929 11 6 0 4.621276 6.267853 1.183436 12 6 0 5.485268 7.908070 2.148379 13 6 0 4.947650 7.189107 4.523484 14 6 0 3.542142 6.942824 5.040575 15 6 0 2.431917 8.038006 4.930408 16 6 0 1.069214 7.566281 4.581781 17 6 0 0.118728 8.445205 4.213929 18 6 0 0.358932 9.865703 4.401088 19 6 0 1.646256 10.254525 4.347248 20 6 0 2.669030 9.406427 4.438402 21 6 0 3.080863 7.565700 6.292467 22 6 0 2.302035 6.892517 7.351515 23 6 0 1.021319 5.485255 8.851873 24 6 0 1.322190 6.728958 9.333535 25 6 0 0.937305 7.281652 10.646640 26 6 0 0.399093 6.469697 11.652142 27 6 0 0.031828 7.005713 12.875828 28 6 0 0.204945 8.373557 13.114561 29 6 0 0.748710 9.193472 12.120317 30 6 0 1.110686 8.647299 10.898912 31 6 0 -0.171875 8.933089 14.382068 32 1 0 4.280380 5.596804 0.408746 33 1 0 5.976180 8.836672 2.397704 34 1 0 0.844800 6.509540 4.642365 35 1 0 -0.460516 10.489183 4.752800 36 1 0 3.714588 8.343864 6.705540 37 1 0 0.453232 4.697163 9.323764 38 1 0 0.274077 5.404824 11.488695 39 1 0 -0.382882 6.370413 13.650169 40 1 0 0.883524 10.252711 12.308011 41 1 0 1.532864 9.275230 10.123497 42 1 0 5.318216 8.173743 4.796121 43 1 0 5.597723 6.424123 4.956799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978308 5.280708 0.000000 4 O 2.853946 4.948499 4.232263 0.000000 5 H 3.744242 5.139029 4.330079 0.977780 0.000000 6 N 7.609541 7.071083 4.029442 4.810127 4.096336 7 N 5.593880 6.062409 4.023067 2.740789 1.920290 8 N 5.649117 6.225545 2.980479 2.944914 2.500909 9 N 2.566653 5.587344 5.350441 4.209232 5.165103 10 N 9.358790 11.612705 12.265279 11.762231 12.730545 11 C 6.845314 6.583588 4.476155 4.009144 3.147367 12 C 6.916481 6.827354 3.005521 4.243578 3.747890 13 C 4.692490 6.153771 2.793473 2.416450 2.485864 14 C 3.363558 4.919404 2.995626 1.377117 1.907119 15 C 3.709021 3.696462 2.427038 2.486727 2.941885 16 C 3.592438 2.338147 3.600469 2.816380 3.173749 17 C 4.677450 1.340821 3.988084 4.147004 4.407690 18 C 5.578337 2.407404 3.564653 5.057500 5.358293 19 C 5.782613 3.573884 2.344135 4.860322 5.131152 20 C 5.116202 4.063087 1.351309 3.806431 4.071415 21 C 2.869609 4.857561 3.278436 2.401716 3.209902 22 C 1.743036 4.995842 4.694991 2.912522 3.871208 23 C 1.715247 5.972653 7.080007 4.522162 5.440971 24 C 2.544132 6.105085 6.669417 4.951026 5.917198 25 C 3.990940 7.101360 7.712377 6.406899 7.375326 26 C 4.709807 8.061439 9.057230 7.373145 8.331943 27 C 6.084834 9.116811 10.094327 8.707105 9.671468 28 C 6.770318 9.324886 9.968913 9.178867 10.147724 29 C 6.299629 8.518337 8.769774 8.430431 9.386604 30 C 4.982603 7.379613 7.560408 7.045549 8.000751 31 C 8.201846 10.572935 11.223046 10.607314 11.575899 32 H 7.356407 6.867358 5.441608 4.588752 3.643484 33 H 7.422331 7.291061 2.741826 4.934836 4.592059 34 H 3.027501 2.593439 4.473206 2.436162 2.791700 35 H 6.177082 2.685074 4.493459 6.018626 6.373155 36 H 3.736260 5.599161 3.081560 3.328980 4.061161 37 H 2.447567 6.565768 8.114241 5.294490 6.158451 38 H 4.437493 8.159344 9.405710 7.228025 8.158484 39 H 6.783935 9.927781 11.114543 9.500294 10.454297 40 H 7.123336 8.932505 8.899919 9.047134 9.983336 41 H 4.914785 6.885815 6.623638 6.595602 7.520160 42 H 5.282736 6.498343 2.261603 3.352193 3.519841 43 H 4.706730 6.984694 3.837675 2.603981 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626935 6.153007 0.000000 10 N 15.695696 14.242931 13.680440 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426479 12 C 1.320973 2.200158 1.341865 7.203067 14.611024 13 C 3.610250 2.432010 1.452469 4.904807 12.355783 14 C 4.483240 2.877792 2.440267 3.780550 11.381950 15 C 4.944232 3.761583 3.296688 3.595046 10.954750 16 C 5.571969 4.258212 4.221725 4.006267 11.084025 17 C 6.199348 5.243064 5.179137 4.761626 11.247071 18 C 6.495384 5.925322 5.559346 4.991187 11.046991 19 C 5.731907 5.409016 4.778853 4.963952 11.294124 20 C 4.797384 4.301422 3.553933 4.493547 11.409660 21 C 5.792051 4.344416 3.768662 2.407137 9.950658 22 C 7.092971 5.399512 5.050171 1.301008 8.877005 23 C 9.195568 7.254752 7.183070 2.305866 7.771756 24 C 9.309506 7.570094 7.258340 1.376535 6.867227 25 C 10.638432 8.983632 8.586467 2.458066 5.391641 26 C 11.814001 10.040120 9.743579 3.736201 4.832338 27 C 13.049072 11.342748 10.980033 4.875272 3.509521 28 C 13.227798 11.695888 11.193087 5.073892 2.595351 29 C 12.196370 10.810380 10.208188 4.226513 3.511739 30 C 10.869160 9.437184 8.868948 2.842963 4.834746 31 C 14.587528 13.102580 12.563667 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182889 33 H 2.148062 3.228303 2.130207 7.348919 14.530946 34 H 5.852292 4.215807 4.461127 4.132565 11.218879 35 H 7.544665 7.008496 6.639002 5.379408 10.710295 36 H 6.048343 4.892949 4.047941 2.562480 9.713018 37 H 10.054411 8.032055 8.076298 3.348298 7.734658 38 H 11.853164 9.949954 9.785324 4.090160 5.634102 39 H 13.958127 12.179147 11.879078 5.838678 3.489159 40 H 12.516042 11.288063 10.588522 4.859950 3.492936 41 H 10.093420 8.813146 8.148639 2.473023 5.652677 42 H 3.932064 3.306639 2.066921 4.959684 12.149477 43 H 4.155092 2.788905 2.084425 5.108990 12.443481 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615555 1.517726 0.000000 15 C 4.686847 4.132738 2.686099 1.563381 0.000000 16 C 5.084467 5.053692 3.897169 2.591247 1.483585 17 C 5.847879 5.775359 4.999210 3.828872 2.455605 18 C 6.439362 5.931808 5.313706 4.368637 2.813880 19 C 5.895252 5.007883 4.508553 3.878460 2.422869 20 C 4.925110 3.926892 3.180543 2.682215 1.473386 21 C 5.491764 4.803316 2.599234 1.472408 1.580951 22 C 6.619235 6.183603 3.883942 2.623135 2.681562 23 C 8.507472 8.410333 6.087211 4.796358 4.887147 24 C 8.804584 8.387371 6.040885 4.837709 4.725741 25 C 10.205472 9.659027 7.320142 6.190957 5.956613 26 C 11.289879 10.874723 8.486736 7.335899 7.195392 27 C 12.582508 12.067826 9.693328 8.585887 8.363956 28 C 12.895337 12.180133 9.884472 8.852860 8.488366 29 C 11.965423 11.114260 8.908448 7.936713 7.474160 30 C 10.600777 9.810976 7.582526 6.567901 6.143283 31 C 14.292713 13.517288 11.244673 10.247856 9.844530 32 H 1.080122 3.133693 4.462258 4.879612 5.460927 33 H 3.147863 1.079565 2.879459 4.061523 4.428799 34 H 5.126828 5.450669 4.160447 2.760790 2.222187 35 H 7.508967 6.985521 6.339664 5.355441 3.795521 36 H 5.968713 4.908456 2.759578 2.182833 2.211309 37 H 9.279256 9.333674 7.032231 5.738472 5.863275 38 H 11.217902 10.984729 8.575554 7.390801 7.389252 39 H 13.433970 13.003490 10.601001 9.479376 9.313334 40 H 12.393790 11.396996 9.300626 8.416604 7.856937 41 H 9.925084 9.005173 6.882792 5.942509 5.413612 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900786 3.178359 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640678 3.723989 4.034381 3.615488 2.644888 22 C 3.105678 4.125787 4.617413 4.556179 3.865314 23 C 4.750437 5.575527 6.279854 6.590002 6.129377 24 C 4.831591 5.532106 5.924193 6.115366 5.739786 25 C 6.072967 6.588148 6.783712 7.001638 6.786439 26 C 7.186206 7.701185 8.007012 8.321167 8.112646 27 C 8.377448 8.781127 8.950294 9.268109 9.160154 28 C 8.614348 8.901338 8.841653 9.081916 9.078230 29 C 7.718808 7.966665 7.758241 7.896330 7.921160 30 C 6.409093 6.761200 6.653672 6.767150 6.689013 31 C 9.972667 10.183983 10.038499 10.283453 10.352356 32 H 5.621801 6.317608 7.038470 6.644153 5.774756 33 H 5.519276 6.145053 6.051936 4.955731 3.927635 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480373 4.375912 4.345908 3.672896 2.713327 37 H 5.576529 6.345875 7.138307 7.554687 7.138185 38 H 7.280770 7.886081 8.375011 8.740867 8.453121 39 H 9.261445 9.674658 9.915283 10.283389 10.167999 40 H 8.182055 8.328634 7.933750 7.997219 8.113875 41 H 5.817740 6.132839 5.871349 5.859773 5.798999 42 H 4.297554 5.239019 5.254834 4.244342 2.943750 43 H 4.685356 5.886937 6.292711 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217036 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092555 4.721796 3.032786 2.509036 1.399992 27 C 7.276734 5.973667 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213373 4.271897 2.796291 29 C 6.484783 5.518032 4.950546 3.764154 2.421228 30 C 5.125504 4.133110 3.767874 2.484989 1.399533 31 C 8.825627 7.727408 6.625279 5.707723 4.232132 32 H 6.319301 7.334492 9.050985 9.470192 10.900888 33 H 5.016713 6.466786 8.799940 8.614397 9.790470 34 H 2.972926 3.099952 4.335929 4.720501 6.054423 35 H 4.843417 5.226951 6.636078 6.188737 6.854160 36 H 1.085254 2.125794 4.475723 3.903569 4.936990 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288738 4.841705 2.741837 2.737990 2.161345 39 H 8.219612 6.866907 5.077295 4.655014 3.405061 40 H 6.945149 6.153855 5.890034 4.632145 3.404443 41 H 4.471643 3.735349 4.030212 2.674308 2.145395 42 H 2.759442 4.155590 6.491565 6.216410 7.363205 43 H 3.069494 4.100685 6.082479 6.126086 7.404671 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926453 13.246259 13.629280 12.750279 11.375240 33 H 11.061242 12.185189 12.180832 11.044589 9.796909 34 H 7.024046 8.288368 8.698396 7.945596 6.617031 35 H 8.030947 8.852149 8.650882 7.577691 6.605748 36 H 6.242907 7.309298 7.307122 6.232020 4.945377 37 H 2.926798 4.257246 5.286554 5.303282 4.303127 38 H 1.084573 2.132058 3.385498 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608517 9.725835 9.766367 8.692760 7.427761 43 H 8.476759 9.696828 9.971532 9.082853 7.770761 31 32 33 34 35 31 C 0.000000 32 H 15.040183 0.000000 33 H 13.469701 4.162744 0.000000 34 H 10.088064 5.528095 6.065073 0.000000 35 H 9.758459 8.079745 7.050413 4.189702 0.000000 36 H 8.624434 6.893191 4.890307 3.982101 5.084002 37 H 6.627236 9.743407 9.777975 5.035230 7.434792 38 H 4.584662 11.783574 11.266663 6.958331 8.471282 39 H 2.673483 14.059864 13.158194 9.092145 9.804768 40 H 2.675253 13.221521 11.231852 8.530824 7.677472 41 H 4.599850 10.745048 8.923187 6.177806 5.855906 42 H 11.072854 5.192954 2.573867 4.775423 6.225503 43 H 11.332205 4.806728 3.537313 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584349 2.284690 0.000000 39 H 8.301304 4.713452 2.456812 0.000000 40 H 6.560968 6.320996 4.954262 4.298536 0.000000 41 H 4.160504 4.771150 4.292826 4.954337 2.479760 42 H 2.499289 7.500282 8.826144 10.684039 8.967558 43 H 3.207756 6.965527 8.487983 10.552024 9.535307 41 42 43 41 H 0.000000 42 H 6.627451 0.000000 43 H 7.165659 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237883 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9880045030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9539210069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000046 0.000030 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2243 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3236 1114. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001432 -0.000000065 0.000000129 2 9 -0.000000547 -0.000001884 -0.000000012 3 9 -0.000001552 0.000000719 -0.000000100 4 8 0.000001121 0.000000452 0.000000272 5 1 0.000001085 0.000000400 0.000000083 6 7 -0.000000201 0.000001271 0.000000152 7 7 0.000000641 0.000000985 0.000000038 8 7 0.000000186 0.000001294 0.000000024 9 7 0.000000079 0.000000068 -0.000000242 10 7 -0.000000872 -0.000000756 -0.000000004 11 6 0.000000737 0.000000863 -0.000000135 12 6 -0.000000080 0.000001280 -0.000000157 13 6 0.000000245 0.000001371 0.000000093 14 6 -0.000000039 0.000000196 -0.000000026 15 6 -0.000000268 0.000000600 -0.000000033 16 6 0.000000238 -0.000000778 0.000000203 17 6 -0.000000206 -0.000001753 0.000000157 18 6 -0.000001433 -0.000000820 -0.000000172 19 6 -0.000000962 -0.000000464 -0.000000177 20 6 -0.000000816 -0.000000206 -0.000000243 21 6 -0.000000057 0.000000521 -0.000000302 22 6 0.000000329 0.000000041 0.000000001 23 6 0.000001200 -0.000000531 0.000000166 24 6 0.000000317 -0.000000340 0.000000276 25 6 0.000000275 -0.000000370 -0.000000001 26 6 0.000000577 -0.000000579 0.000000171 27 6 0.000000344 -0.000000694 -0.000000013 28 6 -0.000000369 -0.000000475 0.000000161 29 6 -0.000000696 -0.000000492 -0.000000029 30 6 -0.000000382 -0.000000224 0.000000055 31 6 -0.000000432 -0.000000869 -0.000000379 32 1 0.000000870 0.000000696 0.000000122 33 1 -0.000000733 0.000001588 -0.000000151 34 1 0.000000517 -0.000000609 0.000000092 35 1 -0.000001683 -0.000001419 -0.000000089 36 1 -0.000000434 0.000000685 -0.000000072 37 1 0.000001536 -0.000000743 0.000000225 38 1 0.000001112 -0.000000662 0.000000162 39 1 0.000000657 -0.000000861 0.000000056 40 1 -0.000001227 -0.000000341 -0.000000151 41 1 -0.000000751 -0.000000132 -0.000000058 42 1 -0.000000334 0.000001393 -0.000000105 43 1 0.000000575 0.000001646 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000648 RMS 0.000000152 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= 7.28D-12 DEPred=-8.46D-12 R=-8.61D-01 Trust test=-8.61D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.79904159D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14228 0.85772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 -0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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 0.000020 0.000004 NO Predicted change in Energy=-7.261424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669524 5.269937 7.278482 2 9 0 -1.115074 8.032233 3.889926 3 9 0 3.891441 9.710672 3.949346 4 8 0 3.114467 5.648250 4.846609 5 1 0 3.310372 5.419889 3.916272 6 7 0 5.280777 7.424234 0.936324 7 7 0 4.419041 6.009496 2.463437 8 7 0 4.982849 7.078424 3.075657 9 7 0 2.048234 7.513494 8.466229 10 7 0 -0.476350 9.384197 15.405909 11 6 0 4.621258 6.267863 1.183427 12 6 0 5.485264 7.908073 2.148369 13 6 0 4.947653 7.189108 4.523475 14 6 0 3.542149 6.942822 5.040574 15 6 0 2.431922 8.038004 4.930416 16 6 0 1.069217 7.566277 4.581800 17 6 0 0.118726 8.445200 4.213955 18 6 0 0.358931 9.865698 4.401110 19 6 0 1.646254 10.254521 4.347259 20 6 0 2.669030 9.406424 4.438407 21 6 0 3.080877 7.565697 6.292469 22 6 0 2.302053 6.892512 7.351519 23 6 0 1.021348 5.485245 8.851881 24 6 0 1.322204 6.728953 9.333537 25 6 0 0.937309 7.281651 10.646638 26 6 0 0.399069 6.469703 11.652131 27 6 0 0.031795 7.005723 12.875813 28 6 0 0.204929 8.373564 13.114550 29 6 0 0.748723 9.193471 12.120315 30 6 0 1.110707 8.647294 10.898915 31 6 0 -0.171901 8.933100 14.382052 32 1 0 4.280355 5.596817 0.408736 33 1 0 5.976182 8.836672 2.397694 34 1 0 0.844804 6.509536 4.642387 35 1 0 -0.460515 10.489178 4.752828 36 1 0 3.714605 8.343860 6.705540 37 1 0 0.453268 4.697148 9.323774 38 1 0 0.274035 5.404833 11.488681 39 1 0 -0.382937 6.370428 13.650146 40 1 0 0.883550 10.252708 12.308012 41 1 0 1.532905 9.275220 10.123507 42 1 0 5.318221 8.173743 4.796111 43 1 0 5.597730 6.424124 4.956785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978310 5.280708 0.000000 4 O 2.853943 4.948499 4.232262 0.000000 5 H 3.744239 5.139029 4.330076 0.977780 0.000000 6 N 7.609541 7.071092 4.029436 4.810129 4.096338 7 N 5.593876 6.062406 4.023058 2.740788 1.920290 8 N 5.649114 6.225548 2.980475 2.944914 2.500910 9 N 2.566653 5.587321 5.350443 4.209233 5.165102 10 N 9.358791 11.612650 12.265277 11.762232 12.730544 11 C 6.845312 6.583589 4.476145 4.009145 3.147368 12 C 6.916480 6.827364 3.005520 4.243580 3.747892 13 C 4.692485 6.153772 2.793474 2.416450 2.485864 14 C 3.363555 4.919404 2.995627 1.377117 1.907118 15 C 3.709024 3.696463 2.427038 2.486728 2.941885 16 C 3.592442 2.338147 3.600469 2.816381 3.173750 17 C 4.677456 1.340821 3.988084 4.147004 4.407689 18 C 5.578346 2.407404 3.564653 5.057501 5.358292 19 C 5.782619 3.573884 2.344135 4.860322 5.131150 20 C 5.116206 4.063087 1.351309 3.806431 4.071413 21 C 2.869608 4.857559 3.278438 2.401717 3.209902 22 C 1.743036 4.995834 4.694994 2.912522 3.871208 23 C 1.715247 5.972642 7.080009 4.522160 5.440969 24 C 2.544132 6.105061 6.669419 4.951026 5.917197 25 C 3.990940 7.101325 7.712377 6.406899 7.375324 26 C 4.709808 8.061387 9.057231 7.373147 8.331945 27 C 6.084835 9.116754 10.094327 8.707108 9.671469 28 C 6.770319 9.324839 9.968912 9.178867 10.147723 29 C 6.299630 8.518305 8.769773 8.430430 9.386602 30 C 4.982604 7.379589 7.560407 7.045547 8.000748 31 C 8.201847 10.572883 11.223044 10.607315 11.575898 32 H 7.356405 6.867357 5.441596 4.588753 3.643484 33 H 7.422331 7.291076 2.741832 4.934838 4.592061 34 H 3.027502 2.593440 4.473206 2.436163 2.791702 35 H 6.177092 2.685074 4.493459 6.018627 6.373155 36 H 3.736258 5.599160 3.081567 3.328980 4.061160 37 H 2.447567 6.565760 8.114243 5.294486 6.158448 38 H 4.437494 8.159285 9.405714 7.228031 8.158489 39 H 6.783935 9.927715 11.114543 9.500298 10.454299 40 H 7.123337 8.932480 8.899917 9.047131 9.983332 41 H 4.914786 6.885808 6.623637 6.595597 7.520155 42 H 5.282731 6.498345 2.261607 3.352193 3.519842 43 H 4.706722 6.984694 3.837676 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626933 6.153009 0.000000 10 N 15.695695 14.242930 13.680444 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426476 12 C 1.320973 2.200158 1.341865 7.203070 14.611028 13 C 3.610250 2.432010 1.452469 4.904811 12.355792 14 C 4.483241 2.877790 2.440267 3.780550 11.381951 15 C 4.944235 3.761578 3.296688 3.595038 10.954736 16 C 5.571975 4.258210 4.221727 4.006251 11.083995 17 C 6.199355 5.243059 5.179139 4.761608 11.247029 18 C 6.495387 5.925316 5.559347 4.991172 11.046952 19 C 5.731907 5.409008 4.778852 4.963943 11.294098 20 C 4.797383 4.301415 3.553931 4.493542 11.409646 21 C 5.792051 4.344414 3.768662 2.407137 9.950658 22 C 7.092972 5.399510 5.050171 1.301007 8.877005 23 C 9.195567 7.254749 7.183069 2.305866 7.771757 24 C 9.309506 7.570092 7.258341 1.376535 6.867228 25 C 10.638432 8.983630 8.586469 2.458066 5.391641 26 C 11.814005 10.040122 9.743587 3.736203 4.832338 27 C 13.049075 11.342750 10.980040 4.875273 3.509521 28 C 13.227798 11.695887 11.193091 5.073892 2.595351 29 C 12.196367 10.810376 10.208187 4.226511 3.511739 30 C 10.869157 9.437179 8.868946 2.842960 4.834746 31 C 14.587527 13.102579 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182882 33 H 2.148062 3.228303 2.130206 7.348924 14.530953 34 H 5.852301 4.215807 4.461131 4.132546 11.218847 35 H 7.544668 7.008490 6.639002 5.379392 10.710246 36 H 6.048343 4.892946 4.047940 2.562484 9.713024 37 H 10.054410 8.032051 8.076295 3.348298 7.734661 38 H 11.853171 9.949960 9.785336 4.090165 5.634101 39 H 13.958132 12.179152 11.879089 5.838681 3.489159 40 H 12.516036 11.288056 10.588518 4.859947 3.492936 41 H 10.093414 8.813138 8.148632 2.473017 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149488 43 H 4.155091 2.788908 2.084426 5.108997 12.443500 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615557 1.517726 0.000000 15 C 4.686845 4.132743 2.686099 1.563382 0.000000 16 C 5.084468 5.053699 3.897169 2.591247 1.483585 17 C 5.847879 5.775368 4.999210 3.828872 2.455606 18 C 6.439358 5.931815 5.313707 4.368638 2.813880 19 C 5.895246 5.007887 4.508552 3.878460 2.422869 20 C 4.925105 3.926895 3.180543 2.682215 1.473386 21 C 5.491763 4.803317 2.599233 1.472408 1.580951 22 C 6.619234 6.183605 3.883942 2.623135 2.681559 23 C 8.507470 8.410334 6.087210 4.796356 4.887145 24 C 8.804582 8.387373 6.040888 4.837709 4.725734 25 C 10.205470 9.659031 7.320147 6.190957 5.956604 26 C 11.289879 10.874731 8.486748 7.335903 7.195381 27 C 12.582508 12.067834 9.693340 8.585890 8.363943 28 C 12.895334 12.180137 9.884480 8.852861 8.488354 29 C 11.965418 11.114260 8.908449 7.936711 7.474150 30 C 10.600772 9.810975 7.582526 6.567898 6.143275 31 C 14.292710 13.517292 11.244682 10.247857 9.844517 32 H 1.080122 3.133693 4.462258 4.879610 5.460923 33 H 3.147863 1.079564 2.879459 4.061527 4.428807 34 H 5.126833 5.450679 4.160448 2.760789 2.222187 35 H 7.508964 6.985527 6.339665 5.355441 3.795521 36 H 5.968711 4.908457 2.759577 2.182833 2.211309 37 H 9.279253 9.333673 7.032228 5.738470 5.863274 38 H 11.217906 10.984741 8.575572 7.390809 7.389242 39 H 13.433971 13.003500 10.601017 9.479381 9.313321 40 H 12.393783 11.396992 9.300624 8.416600 7.856927 41 H 9.925077 9.005168 6.882785 5.942503 5.413606 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900788 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034381 3.615488 2.644890 22 C 3.105671 4.125781 4.617410 4.556178 3.865314 23 C 4.750430 5.575520 6.279851 6.590002 6.129377 24 C 4.831576 5.532087 5.924180 6.115358 5.739782 25 C 6.072946 6.588121 6.783689 7.001624 6.786432 26 C 7.186178 7.701145 8.006978 8.321146 8.112636 27 C 8.377417 8.781084 8.950255 9.268085 9.160142 28 C 8.614322 8.901301 8.841619 9.081895 9.078219 29 C 7.718788 7.966639 7.758218 7.896315 7.921152 30 C 6.409077 6.761180 6.653656 6.767140 6.689007 31 C 9.972638 10.183943 10.038462 10.283428 10.352343 32 H 5.621800 6.317604 7.038463 6.644144 5.774748 33 H 5.519287 6.145066 6.051948 4.955741 3.927643 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375912 4.345910 3.672899 2.713330 37 H 5.576524 6.345870 7.138307 7.554688 7.138186 38 H 7.280739 7.886038 8.374974 8.740844 8.453112 39 H 9.261410 9.674609 9.915238 10.283361 10.167985 40 H 8.182038 8.328614 7.933732 7.997207 8.113866 41 H 5.817732 6.132833 5.871346 5.859771 5.798996 42 H 4.297555 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092559 4.721798 3.032785 2.509036 1.399992 27 C 7.276736 5.973668 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213374 4.271897 2.796291 29 C 6.484781 5.518031 4.950548 3.764155 2.421228 30 C 5.125502 4.133108 3.767876 2.484989 1.399533 31 C 8.825628 7.727408 6.625280 5.707724 4.232132 32 H 6.319299 7.334490 9.050982 9.470188 10.900883 33 H 5.016716 6.466789 8.799942 8.614401 9.790475 34 H 2.972922 3.099943 4.335918 4.720481 6.054399 35 H 4.843417 5.226948 6.636076 6.188722 6.854133 36 H 1.085254 2.125795 4.475723 3.903573 4.936995 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288745 4.841709 2.741834 2.737991 2.161345 39 H 8.219616 6.866910 5.077294 4.655014 3.405061 40 H 6.945145 6.153852 5.890037 4.632145 3.404443 41 H 4.471637 3.735345 4.030216 2.674308 2.145395 42 H 2.759440 4.155590 6.491564 6.216414 7.363211 43 H 3.069494 4.100686 6.082479 6.126092 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246255 13.629274 12.750271 11.375233 33 H 11.061253 12.185199 12.180839 11.044591 9.796911 34 H 7.024014 8.288334 8.698367 7.945574 6.617012 35 H 8.030906 8.852102 8.650841 7.577663 6.605729 36 H 6.242916 7.309307 7.307128 6.232021 4.945377 37 H 2.926795 4.257245 5.286557 5.303287 4.303132 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608531 9.725849 9.766376 8.692762 7.427761 43 H 8.476781 9.696850 9.971547 9.082859 7.770764 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088033 5.528098 6.065084 0.000000 35 H 9.758413 8.079738 7.050425 4.189702 0.000000 36 H 8.624440 6.893189 4.890310 3.982097 5.084004 37 H 6.627239 9.743403 9.777976 5.035220 7.434794 38 H 4.584662 11.783574 11.266678 6.958296 8.471236 39 H 2.673483 14.059861 13.158208 9.092108 9.804713 40 H 2.675253 13.221512 11.231850 8.530806 7.677450 41 H 4.599849 10.745040 8.923184 6.177796 5.855904 42 H 11.072863 5.192954 2.573868 4.775424 6.225504 43 H 11.332222 4.806730 3.537310 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584363 2.284680 0.000000 39 H 8.301316 4.713449 2.456811 0.000000 40 H 6.560966 6.321002 4.954261 4.298536 0.000000 41 H 4.160498 4.771156 4.292826 4.954337 2.479760 42 H 2.499288 7.500280 8.826163 10.684057 8.967556 43 H 3.207755 6.965524 8.488012 10.552052 9.535308 41 42 43 41 H 0.000000 42 H 6.627443 0.000000 43 H 7.165652 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886789600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545954529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000039 -0.000025 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2850 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2648 640. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001236 -0.000000210 0.000000132 2 9 -0.000000309 -0.000001886 0.000000034 3 9 -0.000001149 0.000000737 -0.000000195 4 8 0.000001031 0.000000385 0.000000178 5 1 0.000001068 0.000000401 0.000000079 6 7 -0.000000061 0.000001244 -0.000000020 7 7 0.000000728 0.000000905 0.000000034 8 7 0.000000129 0.000001214 -0.000000018 9 7 0.000000081 0.000000018 0.000000013 10 7 -0.000000801 -0.000000796 -0.000000036 11 6 0.000000617 0.000000852 0.000000044 12 6 -0.000000183 0.000001386 -0.000000070 13 6 0.000000202 0.000001304 -0.000000002 14 6 0.000000219 0.000000436 -0.000000038 15 6 -0.000000234 0.000000061 0.000000046 16 6 -0.000000064 -0.000000711 0.000000037 17 6 -0.000000379 -0.000001306 -0.000000001 18 6 -0.000001278 -0.000001036 -0.000000098 19 6 -0.000001441 -0.000000474 -0.000000158 20 6 -0.000000963 0.000000095 -0.000000161 21 6 -0.000000016 0.000000456 -0.000000125 22 6 0.000000303 0.000000082 0.000000054 23 6 0.000001140 -0.000000424 0.000000152 24 6 0.000000455 -0.000000297 0.000000109 25 6 0.000000241 -0.000000382 0.000000018 26 6 0.000000643 -0.000000587 0.000000118 27 6 0.000000413 -0.000000669 0.000000068 28 6 -0.000000311 -0.000000572 0.000000027 29 6 -0.000000750 -0.000000440 -0.000000060 30 6 -0.000000469 -0.000000269 -0.000000008 31 6 -0.000000531 -0.000000774 -0.000000181 32 1 0.000000924 0.000000674 0.000000097 33 1 -0.000000733 0.000001673 -0.000000145 34 1 0.000000532 -0.000000783 0.000000088 35 1 -0.000001532 -0.000001501 -0.000000134 36 1 -0.000000367 0.000000807 -0.000000056 37 1 0.000001529 -0.000000736 0.000000214 38 1 0.000001195 -0.000000686 0.000000179 39 1 0.000000747 -0.000000883 0.000000110 40 1 -0.000001286 -0.000000321 -0.000000167 41 1 -0.000000826 -0.000000116 -0.000000101 42 1 -0.000000337 0.000001489 -0.000000083 43 1 0.000000583 0.000001639 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000028 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 5.91D-12 DEPred=-7.26D-11 R=-8.14D-02 Trust test=-8.14D-02 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.00809959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 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2.58369 R35 2.04099 0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00240 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 -0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 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0.00000 0.00000 -0.00723 D96 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.749397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669544 5.269930 7.278488 2 9 0 -1.115079 8.032231 3.889957 3 9 0 3.891435 9.710671 3.949337 4 8 0 3.114473 5.648248 4.846607 5 1 0 3.310373 5.419889 3.916269 6 7 0 5.280771 7.424237 0.936317 7 7 0 4.419034 6.009500 2.463430 8 7 0 4.982846 7.078426 3.075650 9 7 0 2.048241 7.513491 8.466229 10 7 0 -0.476373 9.384208 15.405894 11 6 0 4.621250 6.267868 1.183420 12 6 0 5.485262 7.908075 2.148362 13 6 0 4.947656 7.189109 4.523468 14 6 0 3.542153 6.942820 5.040572 15 6 0 2.431926 8.038002 4.930420 16 6 0 1.069218 7.566275 4.581813 17 6 0 0.118724 8.445198 4.213977 18 6 0 0.358930 9.865696 4.401134 19 6 0 1.646252 10.254518 4.347272 20 6 0 2.669029 9.406422 4.438410 21 6 0 3.080887 7.565694 6.292469 22 6 0 2.302066 6.892507 7.351522 23 6 0 1.021364 5.485238 8.851885 24 6 0 1.322213 6.728949 9.333538 25 6 0 0.937311 7.281650 10.646636 26 6 0 0.399055 6.469707 11.652123 27 6 0 0.031775 7.005730 12.875802 28 6 0 0.204919 8.373569 13.114541 29 6 0 0.748728 9.193472 12.120311 30 6 0 1.110719 8.647292 10.898914 31 6 0 -0.171918 8.933108 14.382039 32 1 0 4.280343 5.596823 0.408730 33 1 0 5.976183 8.836672 2.397686 34 1 0 0.844806 6.509534 4.642400 35 1 0 -0.460513 10.489174 4.752860 36 1 0 3.714616 8.343856 6.705539 37 1 0 0.453288 4.697140 9.323779 38 1 0 0.274012 5.404838 11.488672 39 1 0 -0.382970 6.370438 13.650132 40 1 0 0.883563 10.252707 12.308010 41 1 0 1.532929 9.275215 10.123510 42 1 0 5.318222 8.173744 4.796104 43 1 0 5.597735 6.424125 4.956775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183297 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853942 4.948501 4.232263 0.000000 5 H 3.744239 5.139032 4.330073 0.977780 0.000000 6 N 7.609542 7.071106 4.029432 4.810130 4.096339 7 N 5.593875 6.062411 4.023052 2.740787 1.920289 8 N 5.649113 6.225555 2.980473 2.944914 2.500910 9 N 2.566653 5.587302 5.350446 4.209233 5.165102 10 N 9.358791 11.612604 12.265277 11.762232 12.730544 11 C 6.845312 6.583600 4.476139 4.009145 3.147369 12 C 6.916480 6.827376 3.005520 4.243582 3.747893 13 C 4.692483 6.153775 2.793475 2.416450 2.485865 14 C 3.363554 4.919405 2.995629 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486729 2.941885 16 C 3.592443 2.338147 3.600468 2.816382 3.173751 17 C 4.677456 1.340821 3.988083 4.147006 4.407691 18 C 5.578346 2.407404 3.564653 5.057503 5.358293 19 C 5.782619 3.573883 2.344135 4.860322 5.131150 20 C 5.116208 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857556 3.278443 2.401717 3.209902 22 C 1.743036 4.995826 4.694998 2.912522 3.871208 23 C 1.715247 5.972628 7.080012 4.522159 5.440968 24 C 2.544132 6.105039 6.669422 4.951026 5.917197 25 C 3.990940 7.101294 7.712380 6.406900 7.375325 26 C 4.709808 8.061347 9.057234 7.373150 8.331947 27 C 6.084835 9.116709 10.094329 8.707110 9.671470 28 C 6.770320 9.324798 9.968913 9.178868 10.147723 29 C 6.299630 8.518273 8.769773 8.430429 9.386600 30 C 4.982605 7.379563 7.560409 7.045546 8.000746 31 C 8.201848 10.572839 11.223044 10.607315 11.575898 32 H 7.356406 6.867368 5.441589 4.588753 3.643484 33 H 7.422332 7.291089 2.741836 4.934840 4.592063 34 H 3.027502 2.593440 4.473205 2.436165 2.791704 35 H 6.177091 2.685075 4.493459 6.018628 6.373156 36 H 3.736257 5.599158 3.081574 3.328980 4.061161 37 H 2.447567 6.565746 8.114245 5.294486 6.158447 38 H 4.437495 8.159243 9.405718 7.228035 8.158493 39 H 6.783936 9.927666 11.114545 9.500301 10.454301 40 H 7.123337 8.932451 8.899916 9.047129 9.983329 41 H 4.914786 6.885792 6.623638 6.595595 7.520152 42 H 5.282729 6.498345 2.261610 3.352193 3.519842 43 H 4.706719 6.984696 3.837678 2.603981 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153010 0.000000 10 N 15.695695 14.242929 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426474 12 C 1.320973 2.200158 1.341865 7.203072 14.611031 13 C 3.610250 2.432010 1.452469 4.904813 12.355798 14 C 4.483243 2.877789 2.440267 3.780551 11.381952 15 C 4.944238 3.761577 3.296689 3.595033 10.954726 16 C 5.571983 4.258211 4.221730 4.006240 11.083973 17 C 6.199366 5.243063 5.179144 4.761592 11.246994 18 C 6.495398 5.925318 5.559351 4.991156 11.046914 19 C 5.731914 5.409008 4.778854 4.963932 11.294073 20 C 4.797386 4.301412 3.553931 4.493539 11.409634 21 C 5.792052 4.344413 3.768661 2.407138 9.950658 22 C 7.092973 5.399509 5.050171 1.301007 8.877004 23 C 9.195568 7.254748 7.183069 2.305866 7.771758 24 C 9.309507 7.570092 7.258343 1.376535 6.867228 25 C 10.638433 8.983630 8.586471 2.458066 5.391641 26 C 11.814008 10.040125 9.743592 3.736204 4.832337 27 C 13.049077 11.342752 10.980045 4.875274 3.509521 28 C 13.227799 11.695887 11.193093 5.073892 2.595351 29 C 12.196365 10.810373 10.208186 4.226510 3.511739 30 C 10.869155 9.437176 8.868944 2.842958 4.834746 31 C 14.587527 13.102579 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182879 33 H 2.148062 3.228303 2.130206 7.348928 14.530958 34 H 5.852309 4.215810 4.461134 4.132535 11.218826 35 H 7.544679 7.008492 6.639006 5.379372 10.710198 36 H 6.048344 4.892946 4.047940 2.562487 9.713027 37 H 10.054410 8.032049 8.076295 3.348298 7.734662 38 H 11.853177 9.949966 9.785344 4.090168 5.634101 39 H 13.958135 12.179155 11.879095 5.838682 3.489159 40 H 12.516033 11.288052 10.588515 4.859945 3.492936 41 H 10.093411 8.813133 8.148628 2.473014 5.652677 42 H 3.932063 3.306639 2.066921 4.959690 12.149494 43 H 4.155090 2.788910 2.084426 5.109001 12.443511 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686846 4.132747 2.686099 1.563381 0.000000 16 C 5.084473 5.053707 3.897170 2.591247 1.483585 17 C 5.847887 5.775378 4.999212 3.828872 2.455606 18 C 6.439365 5.931825 5.313708 4.368638 2.813880 19 C 5.895249 5.007894 4.508552 3.878460 2.422868 20 C 4.925104 3.926899 3.180543 2.682216 1.473387 21 C 5.491763 4.803319 2.599232 1.472408 1.580950 22 C 6.619235 6.183606 3.883942 2.623135 2.681558 23 C 8.507470 8.410335 6.087210 4.796356 4.887143 24 C 8.804582 8.387376 6.040890 4.837709 4.725730 25 C 10.205470 9.659033 7.320151 6.190958 5.956598 26 C 11.289881 10.874736 8.486756 7.335906 7.195373 27 C 12.582509 12.067839 9.693348 8.585892 8.363934 28 C 12.895333 12.180140 9.884485 8.852862 8.488345 29 C 11.965416 11.114260 8.908450 7.936710 7.474141 30 C 10.600770 9.810975 7.582526 6.567897 6.143268 31 C 14.292709 13.517294 11.244687 10.247857 9.844507 32 H 1.080122 3.133693 4.462259 4.879610 5.460924 33 H 3.147863 1.079564 2.879458 4.061529 4.428812 34 H 5.126838 5.450685 4.160449 2.760789 2.222187 35 H 7.508971 6.985537 6.339664 5.355441 3.795521 36 H 5.968712 4.908458 2.759577 2.182833 2.211309 37 H 9.279253 9.333674 7.032228 5.738469 5.863272 38 H 11.217911 10.984749 8.575584 7.390814 7.389236 39 H 13.433973 13.003507 10.601027 9.479385 9.313311 40 H 12.393779 11.396990 9.300622 8.416597 7.856919 41 H 9.925073 9.005165 6.882780 5.942500 5.413600 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900789 3.178355 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355607 1.331783 0.000000 21 C 2.640673 3.723985 4.034379 3.615487 2.644890 22 C 3.105666 4.125774 4.617404 4.556174 3.865314 23 C 4.750423 5.575509 6.279842 6.589996 6.129376 24 C 4.831564 5.532070 5.924163 6.115348 5.739778 25 C 6.072931 6.588097 6.783665 7.001608 6.786425 26 C 7.186158 7.701115 8.006947 8.321126 8.112628 27 C 8.377396 8.781050 8.950220 9.268062 9.160132 28 C 8.614302 8.901270 8.841586 9.081873 9.078209 29 C 7.718772 7.966614 7.758191 7.896296 7.921143 30 C 6.409063 6.761159 6.653634 6.767125 6.689000 31 C 9.972617 10.183909 10.038426 10.283404 10.352331 32 H 5.621805 6.317612 7.038469 6.644146 5.774747 33 H 5.519295 6.145078 6.051960 4.955751 3.927649 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375910 4.345908 3.672898 2.713333 37 H 5.576517 6.345860 7.138299 7.554682 7.138185 38 H 7.280719 7.886006 8.374943 8.740825 8.453105 39 H 9.261387 9.674572 9.915201 10.283336 10.167975 40 H 8.182023 8.328591 7.933707 7.997189 8.113858 41 H 5.817724 6.132820 5.871331 5.859761 5.798991 42 H 4.297555 5.239021 5.254835 4.244342 2.943750 43 H 4.685357 5.886938 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092561 4.721799 3.032785 2.509037 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309038 5.213375 4.271897 2.796291 29 C 6.484779 5.518029 4.950549 3.764155 2.421228 30 C 5.125500 4.133107 3.767877 2.484989 1.399533 31 C 8.825627 7.727407 6.625280 5.707723 4.232132 32 H 6.319299 7.334490 9.050981 9.470187 10.900882 33 H 5.016718 6.466792 8.799944 8.614405 9.790479 34 H 2.972921 3.099937 4.335910 4.720470 6.054384 35 H 4.843413 5.226940 6.636064 6.188701 6.854102 36 H 1.085254 2.125795 4.475724 3.903575 4.936997 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288749 4.841712 2.741833 2.737992 2.161346 39 H 8.219619 6.866911 5.077293 4.655015 3.405061 40 H 6.945142 6.153850 5.890038 4.632145 3.404443 41 H 4.471633 3.735343 4.030217 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216416 7.363215 43 H 3.069493 4.100687 6.082480 6.126097 7.404689 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246254 13.629272 12.750268 11.375230 33 H 11.061260 12.185206 12.180843 11.044592 9.796911 34 H 7.023994 8.288313 8.698348 7.945559 6.617000 35 H 8.030866 8.852058 8.650798 7.577628 6.605701 36 H 6.242922 7.309312 7.307131 6.232021 4.945376 37 H 2.926794 4.257245 5.286559 5.303290 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608539 9.725858 9.766381 8.692763 7.427760 43 H 8.476794 9.696864 9.971557 9.082863 7.770766 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.088013 5.528103 6.065092 0.000000 35 H 9.758367 8.079746 7.050437 4.189702 0.000000 36 H 8.624443 6.893189 4.890312 3.982096 5.084000 37 H 6.627240 9.743402 9.777978 5.035212 7.434783 38 H 4.584661 11.783576 11.266688 6.958275 8.471197 39 H 2.673483 14.059861 13.158216 9.092085 9.804665 40 H 2.675253 13.221507 11.231849 8.530792 7.677418 41 H 4.599849 10.745036 8.923182 6.177788 5.855885 42 H 11.072869 5.192954 2.573867 4.775424 6.225502 43 H 11.332233 4.806732 3.537307 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584371 2.284675 0.000000 39 H 8.301322 4.713447 2.456811 0.000000 40 H 6.560964 6.321005 4.954261 4.298536 0.000000 41 H 4.160494 4.771159 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826175 10.684068 8.967554 43 H 3.207753 6.965525 8.488030 10.552069 9.535309 41 42 43 41 H 0.000000 42 H 6.627438 0.000000 43 H 7.165648 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237897 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891719589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550884430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000022 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3225 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2446 2225. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001191 -0.000000217 0.000000154 2 9 -0.000000394 -0.000001925 -0.000000036 3 9 -0.000001305 0.000000679 -0.000000076 4 8 0.000000989 0.000000338 0.000000038 5 1 0.000001054 0.000000388 0.000000177 6 7 -0.000000007 0.000001244 -0.000000058 7 7 0.000000762 0.000000874 0.000000082 8 7 0.000000193 0.000001262 -0.000000028 9 7 0.000000087 0.000000021 0.000000011 10 7 -0.000000745 -0.000000838 -0.000000095 11 6 0.000000633 0.000000887 0.000000043 12 6 -0.000000290 0.000001350 -0.000000070 13 6 0.000000170 0.000001300 0.000000003 14 6 0.000000249 0.000000646 0.000000078 15 6 -0.000000318 0.000000108 -0.000000131 16 6 0.000000043 -0.000000694 0.000000082 17 6 -0.000000402 -0.000001341 0.000000037 18 6 -0.000001294 -0.000001114 -0.000000178 19 6 -0.000001203 -0.000000366 -0.000000184 20 6 -0.000000886 -0.000000001 -0.000000131 21 6 0.000000058 0.000000430 0.000000052 22 6 0.000000346 0.000000119 -0.000000013 23 6 0.000001101 -0.000000412 0.000000143 24 6 0.000000490 -0.000000287 0.000000117 25 6 0.000000209 -0.000000379 0.000000044 26 6 0.000000733 -0.000000599 0.000000012 27 6 0.000000417 -0.000000842 0.000000080 28 6 -0.000000266 -0.000000669 -0.000000097 29 6 -0.000000705 -0.000000290 -0.000000199 30 6 -0.000000525 -0.000000374 -0.000000126 31 6 -0.000000672 -0.000000592 0.000000225 32 1 0.000000922 0.000000666 0.000000083 33 1 -0.000000751 0.000001671 -0.000000143 34 1 0.000000513 -0.000000809 0.000000073 35 1 -0.000001587 -0.000001445 -0.000000139 36 1 -0.000000414 0.000000759 -0.000000091 37 1 0.000001536 -0.000000734 0.000000222 38 1 0.000001232 -0.000000679 0.000000190 39 1 0.000000761 -0.000000892 0.000000174 40 1 -0.000001304 -0.000000269 -0.000000134 41 1 -0.000000842 -0.000000105 -0.000000105 42 1 -0.000000355 0.000001485 -0.000000099 43 1 0.000000576 0.000001645 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000686 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 0.000000062 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= -3.05D-11 DEPred=-2.75D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.13532338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 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2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90893 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 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-0.00000 -0.00723 D96 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.678591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669458 5.269961 7.278462 2 9 0 -1.115069 8.032248 3.889857 3 9 0 3.891450 9.710675 3.949357 4 8 0 3.114451 5.648255 4.846610 5 1 0 3.310369 5.419888 3.916278 6 7 0 5.280803 7.424218 0.936344 7 7 0 4.419066 6.009479 2.463455 8 7 0 4.982857 7.078416 3.075675 9 7 0 2.048215 7.513500 8.466227 10 7 0 -0.476284 9.384167 15.405949 11 6 0 4.621293 6.267842 1.183446 12 6 0 5.485273 7.908066 2.148388 13 6 0 4.947646 7.189107 4.523492 14 6 0 3.542135 6.942827 5.040576 15 6 0 2.431911 8.038009 4.930401 16 6 0 1.069211 7.566286 4.581765 17 6 0 0.118728 8.445212 4.213905 18 6 0 0.358934 9.865709 4.401064 19 6 0 1.646259 10.254530 4.347233 20 6 0 2.669030 9.406429 4.438397 21 6 0 3.080850 7.565705 6.292465 22 6 0 2.302018 6.892523 7.351511 23 6 0 1.021294 5.485266 8.851866 24 6 0 1.322177 6.728963 9.333533 25 6 0 0.937302 7.281653 10.646642 26 6 0 0.399117 6.469690 11.652152 27 6 0 0.031860 7.005703 12.875843 28 6 0 0.204959 8.373549 13.114572 29 6 0 0.748698 9.193472 12.120319 30 6 0 1.110665 8.647303 10.898910 31 6 0 -0.171852 8.933077 14.382084 32 1 0 4.280405 5.596788 0.408755 33 1 0 5.976179 8.836671 2.397713 34 1 0 0.844795 6.509546 4.642347 35 1 0 -0.460516 10.489191 4.752769 36 1 0 3.714574 8.343869 6.705539 37 1 0 0.453201 4.697177 9.323755 38 1 0 0.274116 5.404815 11.488709 39 1 0 -0.382828 6.370396 13.650191 40 1 0 0.883498 10.252713 12.308011 41 1 0 1.532823 9.275239 10.123489 42 1 0 5.318212 8.173742 4.796129 43 1 0 5.597716 6.424123 4.956812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183287 0.000000 3 F 5.978304 5.280709 0.000000 4 O 2.853948 4.948498 4.232262 0.000000 5 H 3.744243 5.139029 4.330080 0.977780 0.000000 6 N 7.609540 7.071076 4.029446 4.810125 4.096334 7 N 5.593882 6.062414 4.023075 2.740789 1.920291 8 N 5.649119 6.225543 2.980482 2.944913 2.500908 9 N 2.566653 5.587363 5.350440 4.209232 5.165103 10 N 9.358790 11.612756 12.265284 11.762230 12.730546 11 C 6.845314 6.583588 4.476163 4.009143 3.147367 12 C 6.916480 6.827345 3.005521 4.243576 3.747888 13 C 4.692493 6.153770 2.793472 2.416450 2.485864 14 C 3.363559 4.919404 2.995624 1.377117 1.907119 15 C 3.709018 3.696462 2.427037 2.486726 2.941886 16 C 3.592434 2.338147 3.600469 2.816379 3.173750 17 C 4.677445 1.340821 3.988084 4.147003 4.407690 18 C 5.578332 2.407404 3.564652 5.057500 5.358294 19 C 5.782609 3.573886 2.344135 4.860322 5.131154 20 C 5.116198 4.063087 1.351309 3.806430 4.071416 21 C 2.869609 4.857563 3.278432 2.401716 3.209902 22 C 1.743036 4.995848 4.694989 2.912521 3.871208 23 C 1.715247 5.972663 7.080005 4.522162 5.440972 24 C 2.544132 6.105107 6.669416 4.951026 5.917199 25 C 3.990939 7.101392 7.712377 6.406898 7.375326 26 C 4.709807 8.061486 9.057230 7.373141 8.331940 27 C 6.084834 9.116863 10.094328 8.707102 9.671466 28 C 6.770317 9.324930 9.968916 9.178866 10.147724 29 C 6.299628 8.518367 8.769778 8.430433 9.386607 30 C 4.982603 7.379635 7.560411 7.045551 8.000754 31 C 8.201846 10.572983 11.223050 10.607314 11.575899 32 H 7.356408 6.867363 5.441618 4.588752 3.643484 33 H 7.422329 7.291048 2.741820 4.934833 4.592056 34 H 3.027498 2.593439 4.473206 2.436162 2.791700 35 H 6.177077 2.685074 4.493458 6.018625 6.373156 36 H 3.736261 5.599162 3.081555 3.328979 4.061161 37 H 2.447568 6.565776 8.114239 5.294491 6.158453 38 H 4.437492 8.159398 9.405708 7.228018 8.158478 39 H 6.783934 9.927842 11.114544 9.500289 10.454293 40 H 7.123335 8.932527 8.899925 9.047137 9.983340 41 H 4.914784 6.885821 6.623641 6.595606 7.520164 42 H 5.282739 6.498342 2.261599 3.352193 3.519841 43 H 4.706735 6.984693 3.837673 2.603982 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626936 6.153005 0.000000 10 N 15.695698 14.242932 13.680437 7.617889 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426483 12 C 1.320973 2.200158 1.341864 7.203065 14.611022 13 C 3.610250 2.432010 1.452469 4.904803 12.355775 14 C 4.483239 2.877794 2.440267 3.780549 11.381950 15 C 4.944231 3.761587 3.296688 3.595052 10.954764 16 C 5.571965 4.258217 4.221723 4.006281 11.084052 17 C 6.199343 5.243069 5.179135 4.761643 11.247112 18 C 6.495380 5.925328 5.559345 4.991203 11.047034 19 C 5.731906 5.409023 4.778854 4.963963 11.294154 20 C 4.797384 4.301429 3.553934 4.493552 11.409676 21 C 5.792050 4.344419 3.768662 2.407136 9.950659 22 C 7.092971 5.399513 5.050171 1.301008 8.877005 23 C 9.195567 7.254753 7.183070 2.305866 7.771755 24 C 9.309505 7.570095 7.258338 1.376534 6.867227 25 C 10.638432 8.983633 8.586464 2.458066 5.391641 26 C 11.813997 10.040116 9.743571 3.736198 4.832338 27 C 13.049070 11.342745 10.980025 4.875270 3.509521 28 C 13.227799 11.695889 11.193084 5.073893 2.595351 29 C 12.196374 10.810385 10.208190 4.226516 3.511739 30 C 10.869164 9.437188 8.868950 2.842965 4.834747 31 C 14.587530 13.102582 12.563664 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577839 16.182897 33 H 2.148062 3.228303 2.130206 7.348915 14.530940 34 H 5.852287 4.215810 4.461125 4.132578 11.218904 35 H 7.544661 7.008501 6.639001 5.379427 10.710349 36 H 6.048343 4.892951 4.047941 2.562477 9.713014 37 H 10.054411 8.032057 8.076298 3.348298 7.734656 38 H 11.853156 9.949946 9.785311 4.090155 5.634103 39 H 13.958122 12.179142 11.879068 5.838676 3.489160 40 H 12.516049 11.288071 10.588528 4.859954 3.492936 41 H 10.093427 8.813155 8.148647 2.473028 5.652677 42 H 3.932064 3.306640 2.066921 4.959680 12.149469 43 H 4.155092 2.788902 2.084425 5.108982 12.443465 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615553 1.517726 0.000000 15 C 4.686850 4.132735 2.686099 1.563381 0.000000 16 C 5.084468 5.053685 3.897168 2.591247 1.483584 17 C 5.847881 5.775351 4.999208 3.828871 2.455605 18 C 6.439365 5.931801 5.313705 4.368636 2.813880 19 C 5.895257 5.007878 4.508552 3.878460 2.422870 20 C 4.925116 3.926888 3.180542 2.682214 1.473386 21 C 5.491765 4.803314 2.599234 1.472408 1.580952 22 C 6.619236 6.183601 3.883941 2.623135 2.681564 23 C 8.507473 8.410332 6.087211 4.796358 4.887149 24 C 8.804585 8.387368 6.040881 4.837708 4.725747 25 C 10.205474 9.659024 7.320136 6.190956 5.956622 26 C 11.289877 10.874715 8.486723 7.335895 7.195402 27 C 12.582507 12.067819 9.693315 8.585883 8.363968 28 C 12.895340 12.180130 9.884465 8.852859 8.488378 29 C 11.965429 11.114261 8.908446 7.936715 7.474170 30 C 10.600782 9.810978 7.582527 6.567904 6.143291 31 C 14.292717 13.517285 11.244666 10.247856 9.844543 32 H 1.080122 3.133693 4.462258 4.879614 5.460931 33 H 3.147863 1.079564 2.879459 4.061520 4.428792 34 H 5.126828 5.450663 4.160447 2.760790 2.222187 35 H 7.508970 6.985514 6.339664 5.355441 3.795521 36 H 5.968714 4.908454 2.759578 2.182833 2.211309 37 H 9.279257 9.333673 7.032231 5.738473 5.863277 38 H 11.217896 10.984716 8.575536 7.390794 7.389261 39 H 13.433968 13.003480 10.600985 9.479371 9.313347 40 H 12.393799 11.397001 9.300629 8.416608 7.856947 41 H 9.925092 9.005179 6.882799 5.942515 5.413618 42 H 4.143625 2.666275 1.086810 2.174709 2.892609 43 H 3.900784 3.178360 1.093416 2.121671 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345840 0.000000 20 C 2.442561 2.734662 2.355605 1.331783 0.000000 21 C 2.640679 3.723990 4.034382 3.615488 2.644887 22 C 3.105682 4.125792 4.617417 4.556182 3.865314 23 C 4.750443 5.575535 6.279860 6.590006 6.129378 24 C 4.831605 5.532123 5.924210 6.115377 5.739791 25 C 6.072986 6.588174 6.783738 7.001655 6.786448 26 C 7.186232 7.701221 8.007049 8.321191 8.112657 27 C 8.377475 8.781167 8.950335 9.268137 9.160167 28 C 8.614372 8.901373 8.841689 9.081942 9.078244 29 C 7.718825 7.966689 7.758267 7.896349 7.921172 30 C 6.409106 6.761218 6.653692 6.767164 6.689022 31 C 9.972693 10.184022 10.038540 10.283481 10.352371 32 H 5.621806 6.317613 7.038477 6.644162 5.774764 33 H 5.519265 6.145040 6.051923 4.955720 3.927626 34 H 1.082004 2.111288 3.399722 3.841138 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480373 4.375913 4.345908 3.672895 2.713325 37 H 5.576534 6.345881 7.138312 7.554690 7.138185 38 H 7.280797 7.886122 8.375050 8.740891 8.453131 39 H 9.261476 9.674704 9.915330 10.283420 10.168013 40 H 8.182069 8.328654 7.933772 7.997236 8.113886 41 H 5.817746 6.132845 5.871356 5.859779 5.799004 42 H 4.297553 5.239018 5.254832 4.244340 2.943748 43 H 4.685356 5.886936 6.292711 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217036 1.367230 0.000000 25 C 4.861517 3.587724 2.540725 1.475755 0.000000 26 C 6.092552 4.721794 3.032787 2.509035 1.399992 27 C 7.276731 5.973665 4.413966 3.780141 2.421840 28 C 7.447450 6.309039 5.213372 4.271896 2.796291 29 C 6.484786 5.518034 4.950544 3.764154 2.421228 30 C 5.125507 4.133112 3.767871 2.484989 1.399533 31 C 8.825628 7.727408 6.625277 5.707723 4.232132 32 H 6.319304 7.334494 9.050987 9.470195 10.900892 33 H 5.016709 6.466783 8.799937 8.614392 9.790464 34 H 2.972928 3.099958 4.335937 4.720515 6.054442 35 H 4.843418 5.226956 6.636085 6.188756 6.854191 36 H 1.085254 2.125794 4.475722 3.903566 4.936986 37 H 4.931705 3.482444 1.080043 2.209835 2.943451 38 H 6.288732 4.841701 2.741839 2.737989 2.161345 39 H 8.219609 6.866905 5.077296 4.655014 3.405061 40 H 6.945154 6.153857 5.890032 4.632145 3.404443 41 H 4.471649 3.735352 4.030209 2.674308 2.145395 42 H 2.759442 4.155590 6.491565 6.216407 7.363199 43 H 3.069494 4.100684 6.082478 6.126079 7.404660 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722770 32 H 11.926455 13.246262 13.629286 12.750287 11.375247 33 H 11.061232 12.185179 12.180826 11.044588 9.796909 34 H 7.024071 8.288395 8.698419 7.945612 6.617044 35 H 8.030992 8.852201 8.650927 7.577723 6.605771 36 H 6.242898 7.309290 7.307118 6.232021 4.945379 37 H 2.926801 4.257247 5.286552 5.303278 4.303123 38 H 1.084573 2.132058 3.385498 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154580 1.084155 2.148141 41 H 3.390163 3.870290 3.394532 2.146828 1.083420 42 H 8.608504 9.725823 9.766360 8.692760 7.427762 43 H 8.476738 9.696806 9.971517 9.082847 7.770758 31 32 33 34 35 31 C 0.000000 32 H 15.040190 0.000000 33 H 13.469696 4.162744 0.000000 34 H 10.088089 5.528096 6.065064 0.000000 35 H 9.758510 8.079752 7.050400 4.189702 0.000000 36 H 8.624430 6.893193 4.890304 3.982102 5.084003 37 H 6.627234 9.743409 9.777973 5.035236 7.434798 38 H 4.584663 11.783572 11.266647 6.958359 8.471330 39 H 2.673483 14.059866 13.158182 9.092176 9.804827 40 H 2.675253 13.221531 11.231855 8.530837 7.677498 41 H 4.599850 10.745057 8.923192 6.177812 5.855913 42 H 11.072846 5.192955 2.573867 4.775423 6.225502 43 H 11.332189 4.806725 3.537317 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584337 2.284698 0.000000 39 H 8.301294 4.713455 2.456813 0.000000 40 H 6.560972 6.320990 4.954262 4.298536 0.000000 41 H 4.160512 4.771144 4.292825 4.954338 2.479761 42 H 2.499290 7.500283 8.826125 10.684023 8.967562 43 H 3.207756 6.965528 8.487955 10.551997 9.535307 41 42 43 41 H 0.000000 42 H 6.627460 0.000000 43 H 7.165666 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237875 0.0641715 0.0618157 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9874045768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9533210929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000098 0.000064 -0.000044 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2111 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2251 185. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001341 -0.000000180 0.000000074 2 9 -0.000000205 -0.000001811 0.000000049 3 9 -0.000001144 0.000000836 -0.000000222 4 8 0.000001066 0.000000475 0.000000443 5 1 0.000001173 0.000000426 -0.000000004 6 7 -0.000000298 0.000001245 0.000000149 7 7 0.000000642 0.000000976 -0.000000020 8 7 0.000000084 0.000001241 0.000000160 9 7 0.000000104 0.000000050 -0.000000126 10 7 -0.000000830 -0.000000792 -0.000000034 11 6 0.000000857 0.000000839 -0.000000161 12 6 -0.000000015 0.000001325 -0.000000260 13 6 0.000000261 0.000001347 0.000000039 14 6 0.000000010 -0.000000127 -0.000000121 15 6 0.000000046 0.000000480 0.000000288 16 6 -0.000000021 -0.000000840 0.000000142 17 6 -0.000000528 -0.000001376 -0.000000009 18 6 -0.000001123 -0.000000723 -0.000000088 19 6 -0.000001587 -0.000000858 -0.000000097 20 6 -0.000001171 0.000000236 -0.000000289 21 6 -0.000000053 0.000000571 -0.000000516 22 6 0.000000222 0.000000083 0.000000227 23 6 0.000001188 -0.000000594 0.000000197 24 6 0.000000403 -0.000000274 0.000000062 25 6 0.000000263 -0.000000425 -0.000000013 26 6 0.000000574 -0.000000585 0.000000284 27 6 0.000000425 -0.000000736 -0.000000032 28 6 -0.000000358 -0.000000444 0.000000172 29 6 -0.000000750 -0.000000528 -0.000000043 30 6 -0.000000422 -0.000000105 0.000000085 31 6 -0.000000440 -0.000000858 -0.000000409 32 1 0.000000864 0.000000688 0.000000135 33 1 -0.000000701 0.000001654 -0.000000140 34 1 0.000000504 -0.000000801 0.000000128 35 1 -0.000001549 -0.000001552 -0.000000186 36 1 -0.000000399 0.000000737 -0.000000032 37 1 0.000001547 -0.000000709 0.000000181 38 1 0.000001138 -0.000000643 0.000000187 39 1 0.000000713 -0.000000853 0.000000062 40 1 -0.000001271 -0.000000348 -0.000000164 41 1 -0.000000815 -0.000000133 -0.000000066 42 1 -0.000000278 0.000001437 -0.000000080 43 1 0.000000533 0.000001652 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000116 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= 4.91D-11 DEPred=-3.68D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.65059971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38346 0.61654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98757 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 -0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 0.00000 -0.00000 2.51671 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 -0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 0.00000 2.64473 R39 2.61821 -0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 -0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 -0.00000 0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 -0.00000 0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 -0.00000 0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 -0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 -0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.311513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669513 5.269942 7.278479 2 9 0 -1.115073 8.032239 3.889913 3 9 0 3.891444 9.710672 3.949348 4 8 0 3.114462 5.648251 4.846609 5 1 0 3.310370 5.419889 3.916273 6 7 0 5.280782 7.424229 0.936328 7 7 0 4.419044 6.009492 2.463440 8 7 0 4.982850 7.078422 3.075660 9 7 0 2.048229 7.513496 8.466228 10 7 0 -0.476338 9.384189 15.405918 11 6 0 4.621264 6.267858 1.183430 12 6 0 5.485266 7.908070 2.148373 13 6 0 4.947651 7.189107 4.523478 14 6 0 3.542145 6.942823 5.040574 15 6 0 2.431920 8.038006 4.930413 16 6 0 1.069215 7.566281 4.581794 17 6 0 0.118727 8.445204 4.213945 18 6 0 0.358933 9.865703 4.401099 19 6 0 1.646257 10.254524 4.347251 20 6 0 2.669031 9.406426 4.438404 21 6 0 3.080872 7.565699 6.292468 22 6 0 2.302046 6.892515 7.351518 23 6 0 1.021339 5.485249 8.851879 24 6 0 1.322199 6.728955 9.333537 25 6 0 0.937307 7.281651 10.646639 26 6 0 0.399082 6.469699 11.652136 27 6 0 0.031811 7.005718 12.875820 28 6 0 0.204934 8.373560 13.114555 29 6 0 0.748713 9.193472 12.120315 30 6 0 1.110695 8.647297 10.898913 31 6 0 -0.171892 8.933094 14.382058 32 1 0 4.280364 5.596811 0.408740 33 1 0 5.976182 8.836670 2.397698 34 1 0 0.844801 6.509541 4.642383 35 1 0 -0.460514 10.489184 4.752812 36 1 0 3.714600 8.343862 6.705540 37 1 0 0.453257 4.697153 9.323771 38 1 0 0.274058 5.404828 11.488688 39 1 0 -0.382910 6.370419 13.650157 40 1 0 0.883532 10.252710 12.308010 41 1 0 1.532882 9.275225 10.123501 42 1 0 5.318219 8.173742 4.796115 43 1 0 5.597726 6.424122 4.956790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978309 5.280709 0.000000 4 O 2.853943 4.948498 4.232262 0.000000 5 H 3.744239 5.139029 4.330076 0.977780 0.000000 6 N 7.609540 7.071089 4.029438 4.810128 4.096337 7 N 5.593876 6.062408 4.023061 2.740788 1.920290 8 N 5.649114 6.225547 2.980476 2.944914 2.500910 9 N 2.566653 5.587329 5.350442 4.209232 5.165102 10 N 9.358791 11.612671 12.265280 11.762231 12.730544 11 C 6.845311 6.583590 4.476149 4.009145 3.147368 12 C 6.916479 6.827361 3.005521 4.243580 3.747891 13 C 4.692485 6.153772 2.793473 2.416450 2.485864 14 C 3.363554 4.919404 2.995626 1.377117 1.907118 15 C 3.709024 3.696462 2.427038 2.486728 2.941886 16 C 3.592442 2.338147 3.600469 2.816381 3.173750 17 C 4.677456 1.340821 3.988084 4.147004 4.407689 18 C 5.578347 2.407404 3.564652 5.057501 5.358292 19 C 5.782620 3.573885 2.344135 4.860322 5.131151 20 C 5.116206 4.063087 1.351309 3.806431 4.071414 21 C 2.869608 4.857560 3.278437 2.401717 3.209902 22 C 1.743036 4.995837 4.694993 2.912521 3.871207 23 C 1.715247 5.972648 7.080008 4.522159 5.440968 24 C 2.544132 6.105070 6.669419 4.951025 5.917197 25 C 3.990940 7.101338 7.712378 6.406898 7.375324 26 C 4.709808 8.061408 9.057232 7.373145 8.331943 27 C 6.084835 9.116777 10.094328 8.707106 9.671467 28 C 6.770319 9.324856 9.968914 9.178866 10.147723 29 C 6.299629 8.518314 8.769775 8.430430 9.386602 30 C 4.982604 7.379595 7.560409 7.045548 8.000749 31 C 8.201847 10.572902 11.223047 10.607314 11.575898 32 H 7.356405 6.867358 5.441601 4.588753 3.643484 33 H 7.422330 7.291071 2.741830 4.934837 4.592060 34 H 3.027500 2.593439 4.473206 2.436163 2.791703 35 H 6.177094 2.685074 4.493459 6.018628 6.373155 36 H 3.736258 5.599161 3.081564 3.328979 4.061160 37 H 2.447567 6.565765 8.114242 5.294486 6.158447 38 H 4.437494 8.159311 9.405713 7.228027 8.158485 39 H 6.783935 9.927743 11.114544 9.500295 10.454297 40 H 7.123337 8.932485 8.899920 9.047132 9.983333 41 H 4.914785 6.885805 6.623640 6.595599 7.520157 42 H 5.282731 6.498344 2.261605 3.352193 3.519841 43 H 4.706722 6.984693 3.837675 2.603980 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626934 6.153008 0.000000 10 N 15.695697 14.242930 13.680444 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426478 12 C 1.320973 2.200158 1.341865 7.203069 14.611028 13 C 3.610250 2.432010 1.452469 4.904809 12.355789 14 C 4.483241 2.877791 2.440267 3.780550 11.381951 15 C 4.944235 3.761581 3.296688 3.595040 10.954741 16 C 5.571974 4.258212 4.221727 4.006255 11.084005 17 C 6.199353 5.243061 5.179138 4.761614 11.247046 18 C 6.495385 5.925317 5.559346 4.991180 11.046971 19 C 5.731906 5.409010 4.778851 4.963949 11.294113 20 C 4.797383 4.301417 3.553932 4.493545 11.409654 21 C 5.792051 4.344415 3.768662 2.407137 9.950659 22 C 7.092972 5.399510 5.050171 1.301007 8.877005 23 C 9.195567 7.254748 7.183068 2.305866 7.771757 24 C 9.309506 7.570092 7.258340 1.376535 6.867228 25 C 10.638432 8.983631 8.586468 2.458066 5.391641 26 C 11.814003 10.040120 9.743583 3.736202 4.832338 27 C 13.049074 11.342748 10.980037 4.875273 3.509521 28 C 13.227799 11.695887 11.193090 5.073893 2.595351 29 C 12.196369 10.810378 10.208189 4.226512 3.511739 30 C 10.869159 9.437181 8.868948 2.842961 4.834747 31 C 14.587529 13.102580 12.563670 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182885 33 H 2.148062 3.228303 2.130206 7.348923 14.530952 34 H 5.852301 4.215810 4.461131 4.132549 11.218855 35 H 7.544666 7.008491 6.639001 5.379402 10.710272 36 H 6.048343 4.892947 4.047940 2.562484 9.713023 37 H 10.054409 8.032050 8.076295 3.348298 7.734660 38 H 11.853167 9.949956 9.785329 4.090162 5.634102 39 H 13.958129 12.179149 11.879084 5.838680 3.489159 40 H 12.516041 11.288060 10.588522 4.859949 3.492936 41 H 10.093419 8.813143 8.148637 2.473020 5.652677 42 H 3.932064 3.306639 2.066921 4.959687 12.149485 43 H 4.155091 2.788907 2.084426 5.108994 12.443493 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615557 1.517726 0.000000 15 C 4.686847 4.132742 2.686100 1.563382 0.000000 16 C 5.084470 5.053698 3.897169 2.591247 1.483585 17 C 5.847880 5.775365 4.999210 3.828871 2.455605 18 C 6.439359 5.931812 5.313707 4.368638 2.813880 19 C 5.895247 5.007884 4.508552 3.878460 2.422869 20 C 4.925107 3.926893 3.180543 2.682215 1.473386 21 C 5.491763 4.803317 2.599233 1.472408 1.580951 22 C 6.619235 6.183604 3.883941 2.623134 2.681560 23 C 8.507470 8.410333 6.087209 4.796356 4.887146 24 C 8.804582 8.387372 6.040886 4.837708 4.725737 25 C 10.205471 9.659030 7.320145 6.190956 5.956607 26 C 11.289879 10.874727 8.486742 7.335900 7.195385 27 C 12.582508 12.067831 9.693335 8.585888 8.363948 28 C 12.895336 12.180137 9.884477 8.852861 8.488358 29 C 11.965421 11.114262 8.908450 7.936712 7.474153 30 C 10.600775 9.810977 7.582527 6.567900 6.143277 31 C 14.292712 13.517291 11.244679 10.247857 9.844522 32 H 1.080122 3.133693 4.462258 4.879611 5.460926 33 H 3.147863 1.079564 2.879459 4.061526 4.428805 34 H 5.126835 5.450677 4.160448 2.760789 2.222187 35 H 7.508964 6.985524 6.339665 5.355442 3.795522 36 H 5.968712 4.908456 2.759577 2.182833 2.211309 37 H 9.279253 9.333672 7.032227 5.738470 5.863275 38 H 11.217903 10.984735 8.575563 7.390804 7.389246 39 H 13.433970 13.003496 10.601009 9.479378 9.313326 40 H 12.393787 11.396996 9.300627 8.416602 7.856930 41 H 9.925081 9.005172 6.882790 5.942507 5.413607 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900787 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723988 4.034383 3.615490 2.644889 22 C 3.105673 4.125784 4.617414 4.556181 3.865315 23 C 4.750433 5.575525 6.279857 6.590006 6.129378 24 C 4.831581 5.532095 5.924189 6.115365 5.739785 25 C 6.072953 6.588132 6.783702 7.001633 6.786436 26 C 7.186188 7.701162 8.006996 8.321158 8.112642 27 C 8.377428 8.781102 8.950275 9.268099 9.160148 28 C 8.614330 8.901315 8.841636 9.081907 9.078225 29 C 7.718793 7.966647 7.758229 7.896324 7.921157 30 C 6.409080 6.761186 6.653664 6.767147 6.689011 31 C 9.972648 10.183959 10.038480 10.283442 10.352350 32 H 5.621803 6.317606 7.038465 6.644147 5.774751 33 H 5.519284 6.145061 6.051943 4.955737 3.927640 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375913 4.345912 3.672900 2.713330 37 H 5.576526 6.345874 7.138313 7.554691 7.138187 38 H 7.280751 7.886058 8.374995 8.740858 8.453117 39 H 9.261423 9.674630 9.915262 10.283377 10.167993 40 H 8.182041 8.328619 7.933740 7.997214 8.113871 41 H 5.817731 6.132832 5.871347 5.859773 5.798998 42 H 4.297555 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092557 4.721797 3.032785 2.509036 1.399992 27 C 7.276735 5.973667 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213374 4.271897 2.796291 29 C 6.484782 5.518031 4.950547 3.764154 2.421228 30 C 5.125503 4.133109 3.767875 2.484989 1.399533 31 C 8.825628 7.727408 6.625279 5.707723 4.232132 32 H 6.319300 7.334490 9.050982 9.470189 10.900885 33 H 5.016715 6.466788 8.799940 8.614400 9.790474 34 H 2.972922 3.099943 4.335920 4.720485 6.054404 35 H 4.843420 5.226953 6.636083 6.188733 6.854149 36 H 1.085254 2.125795 4.475723 3.903572 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288742 4.841707 2.741835 2.737990 2.161345 39 H 8.219615 6.866908 5.077294 4.655014 3.405061 40 H 6.945148 6.153853 5.890036 4.632145 3.404443 41 H 4.471641 3.735347 4.030214 2.674308 2.145395 42 H 2.759441 4.155590 6.491563 6.216412 7.363209 43 H 3.069493 4.100685 6.082476 6.126089 7.404677 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926451 13.246256 13.629277 12.750275 11.375236 33 H 11.061249 12.185196 12.180837 11.044592 9.796912 34 H 7.024023 8.288343 8.698373 7.945577 6.617014 35 H 8.030930 8.852128 8.650863 7.577677 6.605740 36 H 6.242913 7.309304 7.307127 6.232023 4.945379 37 H 2.926796 4.257245 5.286556 5.303285 4.303130 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608525 9.725843 9.766374 8.692763 7.427763 43 H 8.476770 9.696840 9.971541 9.082858 7.770764 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088040 5.528101 6.065082 0.000000 35 H 9.758437 8.079740 7.050420 4.189702 0.000000 36 H 8.624439 6.893190 4.890309 3.982097 5.084007 37 H 6.627237 9.743403 9.777975 5.035221 7.434801 38 H 4.584662 11.783573 11.266671 6.958307 8.471263 39 H 2.673483 14.059862 13.158202 9.092119 9.804743 40 H 2.675253 13.221516 11.231854 8.530807 7.677461 41 H 4.599849 10.745044 8.923188 6.177794 5.855905 42 H 11.072861 5.192954 2.573868 4.775424 6.225504 43 H 11.332216 4.806729 3.537311 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584357 2.284684 0.000000 39 H 8.301311 4.713450 2.456812 0.000000 40 H 6.560969 6.320999 4.954262 4.298536 0.000000 41 H 4.160504 4.771153 4.292826 4.954337 2.479760 42 H 2.499288 7.500280 8.826153 10.684049 8.967560 43 H 3.207755 6.965523 8.487997 10.552039 9.535311 41 42 43 41 H 0.000000 42 H 6.627450 0.000000 43 H 7.165658 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9884006407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9543171404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000059 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3275 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001200 -0.000000222 0.000000120 2 9 -0.000000306 -0.000001888 0.000000030 3 9 -0.000001122 0.000000752 -0.000000191 4 8 0.000001014 0.000000388 0.000000214 5 1 0.000001093 0.000000392 0.000000039 6 7 -0.000000072 0.000001228 -0.000000016 7 7 0.000000730 0.000000879 0.000000011 8 7 0.000000121 0.000001233 0.000000002 9 7 0.000000095 -0.000000012 0.000000091 10 7 -0.000000766 -0.000000831 -0.000000098 11 6 0.000000623 0.000000844 0.000000039 12 6 -0.000000176 0.000001405 -0.000000074 13 6 0.000000170 0.000001289 -0.000000000 14 6 0.000000246 0.000000515 -0.000000095 15 6 -0.000000264 -0.000000050 0.000000064 16 6 -0.000000091 -0.000000687 0.000000033 17 6 -0.000000306 -0.000001243 -0.000000003 18 6 -0.000001322 -0.000001091 -0.000000080 19 6 -0.000001577 -0.000000403 -0.000000156 20 6 -0.000000869 0.000000054 -0.000000146 21 6 -0.000000026 0.000000457 -0.000000146 22 6 0.000000289 0.000000079 0.000000065 23 6 0.000001131 -0.000000401 0.000000161 24 6 0.000000470 -0.000000270 0.000000106 25 6 0.000000240 -0.000000390 0.000000017 26 6 0.000000688 -0.000000552 0.000000050 27 6 0.000000425 -0.000000871 0.000000029 28 6 -0.000000268 -0.000000618 -0.000000099 29 6 -0.000000691 -0.000000341 -0.000000224 30 6 -0.000000490 -0.000000336 -0.000000039 31 6 -0.000000644 -0.000000618 0.000000160 32 1 0.000000935 0.000000671 0.000000104 33 1 -0.000000735 0.000001691 -0.000000144 34 1 0.000000529 -0.000000789 0.000000094 35 1 -0.000001490 -0.000001525 -0.000000164 36 1 -0.000000354 0.000000821 -0.000000044 37 1 0.000001527 -0.000000732 0.000000200 38 1 0.000001210 -0.000000679 0.000000206 39 1 0.000000758 -0.000000889 0.000000168 40 1 -0.000001315 -0.000000283 -0.000000141 41 1 -0.000000864 -0.000000106 -0.000000093 42 1 -0.000000331 0.000001496 -0.000000084 43 1 0.000000586 0.000001633 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000038 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= -2.27D-11 DEPred=-5.31D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.02127211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75587 0.24413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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=-5.316355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669504 5.269944 7.278476 2 9 0 -1.115073 8.032244 3.889911 3 9 0 3.891445 9.710672 3.949348 4 8 0 3.114460 5.648251 4.846607 5 1 0 3.310369 5.419889 3.916272 6 7 0 5.280787 7.424227 0.936329 7 7 0 4.419046 6.009490 2.463441 8 7 0 4.982851 7.078420 3.075661 9 7 0 2.048229 7.513495 8.466228 10 7 0 -0.476334 9.384189 15.405919 11 6 0 4.621268 6.267856 1.183431 12 6 0 5.485268 7.908068 2.148374 13 6 0 4.947651 7.189105 4.523479 14 6 0 3.542144 6.942822 5.040574 15 6 0 2.431919 8.038006 4.930413 16 6 0 1.069215 7.566283 4.581792 17 6 0 0.118728 8.445208 4.213944 18 6 0 0.358935 9.865705 4.401101 19 6 0 1.646258 10.254525 4.347254 20 6 0 2.669032 9.406426 4.438405 21 6 0 3.080870 7.565698 6.292467 22 6 0 2.302044 6.892514 7.351517 23 6 0 1.021331 5.485251 8.851876 24 6 0 1.322196 6.728955 9.333536 25 6 0 0.937307 7.281651 10.646639 26 6 0 0.399093 6.469697 11.652140 27 6 0 0.031822 7.005715 12.875824 28 6 0 0.204936 8.373559 13.114555 29 6 0 0.748704 9.193473 12.120311 30 6 0 1.110685 8.647298 10.898909 31 6 0 -0.171889 8.933093 14.382059 32 1 0 4.280369 5.596809 0.408740 33 1 0 5.976185 8.836668 2.397700 34 1 0 0.844799 6.509543 4.642378 35 1 0 -0.460511 10.489187 4.752816 36 1 0 3.714598 8.343860 6.705540 37 1 0 0.453246 4.697157 9.323767 38 1 0 0.274077 5.404824 11.488695 39 1 0 -0.382889 6.370415 13.650165 40 1 0 0.883515 10.252713 12.308004 41 1 0 1.532864 9.275229 10.123494 42 1 0 5.318219 8.173740 4.796116 43 1 0 5.597725 6.424120 4.956791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978309 5.280708 0.000000 4 O 2.853945 4.948499 4.232262 0.000000 5 H 3.744241 5.139030 4.330076 0.977780 0.000000 6 N 7.609541 7.071093 4.029440 4.810128 4.096337 7 N 5.593878 6.062411 4.023063 2.740788 1.920290 8 N 5.649115 6.225549 2.980477 2.944914 2.500909 9 N 2.566653 5.587330 5.350443 4.209233 5.165103 10 N 9.358790 11.612673 12.265280 11.762232 12.730545 11 C 6.845313 6.583594 4.476151 4.009145 3.147368 12 C 6.916480 6.827363 3.005522 4.243579 3.747891 13 C 4.692487 6.153772 2.793474 2.416450 2.485864 14 C 3.363556 4.919404 2.995626 1.377117 1.907118 15 C 3.709022 3.696462 2.427038 2.486728 2.941886 16 C 3.592440 2.338147 3.600469 2.816381 3.173751 17 C 4.677452 1.340821 3.988083 4.147004 4.407690 18 C 5.578342 2.407404 3.564653 5.057501 5.358293 19 C 5.782616 3.573884 2.344135 4.860322 5.131152 20 C 5.116204 4.063087 1.351309 3.806431 4.071414 21 C 2.869609 4.857559 3.278437 2.401717 3.209902 22 C 1.743036 4.995837 4.694993 2.912522 3.871208 23 C 1.715247 5.972646 7.080008 4.522161 5.440970 24 C 2.544132 6.105071 6.669419 4.951026 5.917198 25 C 3.990940 7.101339 7.712378 6.406899 7.375325 26 C 4.709808 8.061417 9.057231 7.373145 8.331943 27 C 6.084835 9.116785 10.094328 8.707106 9.671468 28 C 6.770318 9.324858 9.968913 9.178867 10.147724 29 C 6.299629 8.518310 8.769774 8.430431 9.386603 30 C 4.982603 7.379589 7.560409 7.045549 8.000750 31 C 8.201847 10.572904 11.223046 10.607315 11.575899 32 H 7.356407 6.867365 5.441603 4.588753 3.643484 33 H 7.422331 7.291072 2.741830 4.934837 4.592060 34 H 3.027499 2.593439 4.473206 2.436163 2.791703 35 H 6.177088 2.685074 4.493459 6.018627 6.373156 36 H 3.736259 5.599160 3.081565 3.328979 4.061161 37 H 2.447567 6.565761 8.114242 5.294488 6.158450 38 H 4.437494 8.159325 9.405712 7.228026 8.158486 39 H 6.783935 9.927755 11.114544 9.500295 10.454297 40 H 7.123336 8.932475 8.899919 9.047133 9.983334 41 H 4.914784 6.885792 6.623639 6.595601 7.520158 42 H 5.282733 6.498344 2.261606 3.352193 3.519841 43 H 4.706725 6.984694 3.837676 2.603980 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626935 6.153008 0.000000 10 N 15.695697 14.242931 13.680443 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426479 12 C 1.320973 2.200158 1.341865 7.203069 14.611027 13 C 3.610250 2.432010 1.452469 4.904808 12.355788 14 C 4.483241 2.877791 2.440267 3.780550 11.381951 15 C 4.944236 3.761582 3.296689 3.595042 10.954742 16 C 5.571976 4.258214 4.221728 4.006258 11.084008 17 C 6.199356 5.243064 5.179140 4.761616 11.247048 18 C 6.495390 5.925321 5.559348 4.991179 11.046970 19 C 5.731910 5.409014 4.778854 4.963948 11.294111 20 C 4.797386 4.301419 3.553933 4.493545 11.409653 21 C 5.792052 4.344415 3.768662 2.407137 9.950659 22 C 7.092973 5.399511 5.050171 1.301008 8.877005 23 C 9.195568 7.254750 7.183069 2.305866 7.771756 24 C 9.309507 7.570094 7.258341 1.376535 6.867227 25 C 10.638433 8.983631 8.586468 2.458066 5.391641 26 C 11.814003 10.040120 9.743581 3.736201 4.832338 27 C 13.049074 11.342748 10.980035 4.875272 3.509521 28 C 13.227799 11.695888 11.193089 5.073892 2.595351 29 C 12.196370 10.810379 10.208190 4.226513 3.511739 30 C 10.869160 9.437182 8.868949 2.842962 4.834747 31 C 14.587529 13.102580 12.563670 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182887 33 H 2.148062 3.228303 2.130206 7.348922 14.530951 34 H 5.852301 4.215811 4.461131 4.132553 11.218859 35 H 7.544670 7.008495 6.639003 5.379401 10.710269 36 H 6.048344 4.892948 4.047940 2.562483 9.713022 37 H 10.054411 8.032053 8.076296 3.348298 7.734659 38 H 11.853166 9.949955 9.785326 4.090160 5.634102 39 H 13.958129 12.179148 11.879081 5.838678 3.489160 40 H 12.516042 11.288062 10.588523 4.859950 3.492936 41 H 10.093420 8.813145 8.148640 2.473022 5.652677 42 H 3.932064 3.306639 2.066921 4.959686 12.149483 43 H 4.155091 2.788906 2.084426 5.108992 12.443491 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615557 1.517726 0.000000 15 C 4.686849 4.132743 2.686100 1.563381 0.000000 16 C 5.084472 5.053698 3.897169 2.591247 1.483584 17 C 5.847884 5.775366 4.999210 3.828871 2.455605 18 C 6.439364 5.931814 5.313707 4.368637 2.813880 19 C 5.895252 5.007887 4.508553 3.878460 2.422869 20 C 4.925110 3.926895 3.180543 2.682215 1.473386 21 C 5.491764 4.803317 2.599233 1.472408 1.580951 22 C 6.619236 6.183604 3.883941 2.623135 2.681560 23 C 8.507471 8.410334 6.087210 4.796357 4.887146 24 C 8.804584 8.387373 6.040886 4.837709 4.725737 25 C 10.205472 9.659029 7.320144 6.190957 5.956608 26 C 11.289879 10.874725 8.486739 7.335900 7.195387 27 C 12.582508 12.067829 9.693331 8.585888 8.363950 28 C 12.895336 12.180136 9.884476 8.852861 8.488359 29 C 11.965422 11.114262 8.908451 7.936713 7.474153 30 C 10.600776 9.810978 7.582529 6.567901 6.143276 31 C 14.292713 13.517291 11.244678 10.247857 9.844523 32 H 1.080122 3.133693 4.462258 4.879612 5.460928 33 H 3.147863 1.079564 2.879459 4.061525 4.428805 34 H 5.126836 5.450677 4.160448 2.760789 2.222187 35 H 7.508970 6.985527 6.339665 5.355441 3.795521 36 H 5.968713 4.908456 2.759577 2.182833 2.211309 37 H 9.279256 9.333674 7.032229 5.738471 5.863275 38 H 11.217904 10.984732 8.575557 7.390803 7.389249 39 H 13.433971 13.003493 10.601005 9.479377 9.313329 40 H 12.393789 11.396998 9.300630 8.416604 7.856929 41 H 9.925082 9.005174 6.882794 5.942508 5.413605 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900786 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034381 3.615488 2.644889 22 C 3.105673 4.125783 4.617412 4.556179 3.865315 23 C 4.750432 5.575523 6.279853 6.590003 6.129377 24 C 4.831582 5.532095 5.924187 6.115363 5.739784 25 C 6.072955 6.588133 6.783700 7.001631 6.786436 26 C 7.186194 7.701169 8.007000 8.321160 8.112643 27 C 8.377434 8.781108 8.950278 9.268100 9.160149 28 C 8.614332 8.901317 8.841634 9.081906 9.078225 29 C 7.718792 7.966643 7.758223 7.896318 7.921154 30 C 6.409078 6.761181 6.653657 6.767141 6.689008 31 C 9.972650 10.183961 10.038479 10.283441 10.352350 32 H 5.621806 6.317612 7.038471 6.644152 5.774755 33 H 5.519283 6.145062 6.051944 4.955738 3.927640 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375912 4.345910 3.672898 2.713329 37 H 5.576525 6.345871 7.138307 7.554688 7.138185 38 H 7.280759 7.886068 8.375002 8.740862 8.453119 39 H 9.261431 9.674639 9.915268 10.283380 10.167995 40 H 8.182038 8.328612 7.933730 7.997206 8.113868 41 H 5.817726 6.132821 5.871333 5.859763 5.798994 42 H 4.297555 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092556 4.721796 3.032786 2.509036 1.399992 27 C 7.276734 5.973667 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213373 4.271897 2.796291 29 C 6.484783 5.518032 4.950546 3.764154 2.421228 30 C 5.125504 4.133109 3.767874 2.484989 1.399533 31 C 8.825628 7.727408 6.625279 5.707723 4.232132 32 H 6.319301 7.334492 9.050984 9.470191 10.900886 33 H 5.016715 6.466788 8.799941 8.614400 9.790473 34 H 2.972923 3.099945 4.335921 4.720488 6.054408 35 H 4.843417 5.226950 6.636078 6.188730 6.854146 36 H 1.085254 2.125795 4.475723 3.903571 4.936993 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288739 4.841706 2.741837 2.737990 2.161345 39 H 8.219613 6.866908 5.077295 4.655014 3.405061 40 H 6.945149 6.153854 5.890034 4.632145 3.404443 41 H 4.471642 3.735348 4.030212 2.674308 2.145395 42 H 2.759441 4.155590 6.491564 6.216412 7.363208 43 H 3.069493 4.100685 6.082478 6.126088 7.404675 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926453 13.246258 13.629279 12.750276 11.375237 33 H 11.061246 12.185193 12.180836 11.044593 9.796913 34 H 7.024030 8.288350 8.698377 7.945577 6.617014 35 H 8.030933 8.852131 8.650860 7.577668 6.605730 36 H 6.242909 7.309301 7.307126 6.232023 4.945380 37 H 2.926798 4.257246 5.286555 5.303283 4.303128 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154580 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608521 9.725840 9.766372 8.692764 7.427764 43 H 8.476765 9.696835 9.971539 9.082859 7.770766 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088044 5.528102 6.065081 0.000000 35 H 9.758435 8.079747 7.050421 4.189702 0.000000 36 H 8.624438 6.893191 4.890309 3.982098 5.084004 37 H 6.627237 9.743406 9.777976 5.035222 7.434793 38 H 4.584662 11.783575 11.266667 6.958317 8.471271 39 H 2.673483 14.059864 13.158199 9.092128 9.804750 40 H 2.675253 13.221518 11.231856 8.530805 7.677447 41 H 4.599850 10.745046 8.923191 6.177790 5.855888 42 H 11.072859 5.192954 2.573867 4.775424 6.225503 43 H 11.332213 4.806729 3.537311 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584352 2.284689 0.000000 39 H 8.301308 4.713452 2.456812 0.000000 40 H 6.560972 6.320996 4.954262 4.298536 0.000000 41 H 4.160508 4.771150 4.292826 4.954337 2.479760 42 H 2.499288 7.500281 8.826147 10.684044 8.967563 43 H 3.207754 6.965525 8.487989 10.552031 9.535314 41 42 43 41 H 0.000000 42 H 6.627454 0.000000 43 H 7.165663 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237887 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9883024790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9542189797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000012 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2437 1973. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2128 392. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001296 -0.000000240 0.000000164 2 9 -0.000000284 -0.000001885 0.000000025 3 9 -0.000001198 0.000000711 -0.000000178 4 8 0.000001020 0.000000360 0.000000126 5 1 0.000001069 0.000000406 0.000000146 6 7 -0.000000097 0.000001270 -0.000000059 7 7 0.000000729 0.000000970 0.000000061 8 7 0.000000148 0.000001212 0.000000032 9 7 0.000000047 0.000000077 -0.000000118 10 7 -0.000000816 -0.000000792 -0.000000037 11 6 0.000000670 0.000000863 0.000000022 12 6 -0.000000196 0.000001292 -0.000000085 13 6 0.000000220 0.000001314 -0.000000021 14 6 0.000000189 0.000000349 0.000000048 15 6 -0.000000055 0.000000201 0.000000052 16 6 -0.000000068 -0.000000754 0.000000066 17 6 -0.000000551 -0.000001268 0.000000026 18 6 -0.000001143 -0.000000976 -0.000000142 19 6 -0.000001384 -0.000000600 -0.000000149 20 6 -0.000001083 0.000000215 -0.000000196 21 6 0.000000051 0.000000456 -0.000000128 22 6 0.000000254 0.000000140 0.000000087 23 6 0.000001150 -0.000000501 0.000000135 24 6 0.000000479 -0.000000299 0.000000055 25 6 0.000000233 -0.000000377 0.000000036 26 6 0.000000597 -0.000000603 0.000000179 27 6 0.000000363 -0.000000551 0.000000079 28 6 -0.000000334 -0.000000570 0.000000081 29 6 -0.000000759 -0.000000489 0.000000080 30 6 -0.000000430 -0.000000230 0.000000004 31 6 -0.000000473 -0.000000844 -0.000000340 32 1 0.000000883 0.000000679 0.000000080 33 1 -0.000000720 0.000001681 -0.000000133 34 1 0.000000513 -0.000000865 0.000000090 35 1 -0.000001563 -0.000001505 -0.000000148 36 1 -0.000000401 0.000000765 -0.000000073 37 1 0.000001553 -0.000000743 0.000000223 38 1 0.000001150 -0.000000682 0.000000151 39 1 0.000000697 -0.000000857 0.000000058 40 1 -0.000001234 -0.000000351 -0.000000156 41 1 -0.000000754 -0.000000128 -0.000000091 42 1 -0.000000329 0.000001500 -0.000000080 43 1 0.000000561 0.000001649 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000079 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= 1.27D-11 DEPred=-5.32D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.61749271D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23867 0.76133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 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-0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.478945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669509 5.269943 7.278477 2 9 0 -1.115075 8.032240 3.889919 3 9 0 3.891441 9.710673 3.949344 4 8 0 3.114463 5.648251 4.846607 5 1 0 3.310372 5.419889 3.916272 6 7 0 5.280786 7.424227 0.936328 7 7 0 4.419048 6.009490 2.463440 8 7 0 4.982851 7.078422 3.075660 9 7 0 2.048230 7.513495 8.466228 10 7 0 -0.476337 9.384191 15.405916 11 6 0 4.621269 6.267856 1.183430 12 6 0 5.485267 7.908070 2.148372 13 6 0 4.947651 7.189108 4.523478 14 6 0 3.542145 6.942823 5.040573 15 6 0 2.431920 8.038006 4.930413 16 6 0 1.069215 7.566281 4.581795 17 6 0 0.118726 8.445205 4.213950 18 6 0 0.358932 9.865703 4.401106 19 6 0 1.646255 10.254524 4.347256 20 6 0 2.669030 9.406426 4.438404 21 6 0 3.080872 7.565699 6.292467 22 6 0 2.302046 6.892514 7.351517 23 6 0 1.021336 5.485249 8.851877 24 6 0 1.322198 6.728955 9.333536 25 6 0 0.937307 7.281651 10.646638 26 6 0 0.399083 6.469699 11.652135 27 6 0 0.031812 7.005718 12.875820 28 6 0 0.204935 8.373561 13.114554 29 6 0 0.748713 9.193472 12.120313 30 6 0 1.110694 8.647297 10.898911 31 6 0 -0.171891 8.933095 14.382057 32 1 0 4.280371 5.596807 0.408740 33 1 0 5.976182 8.836670 2.397697 34 1 0 0.844801 6.509540 4.642381 35 1 0 -0.460514 10.489183 4.752823 36 1 0 3.714600 8.343861 6.705539 37 1 0 0.453252 4.697155 9.323768 38 1 0 0.274059 5.404828 11.488688 39 1 0 -0.382908 6.370420 13.650157 40 1 0 0.883532 10.252710 12.308008 41 1 0 1.532881 9.275225 10.123499 42 1 0 5.318218 8.173743 4.796114 43 1 0 5.597726 6.424124 4.956790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978310 5.280708 0.000000 4 O 2.853944 4.948500 4.232262 0.000000 5 H 3.744240 5.139032 4.330076 0.977780 0.000000 6 N 7.609541 7.071098 4.029439 4.810128 4.096336 7 N 5.593878 6.062415 4.023062 2.740788 1.920290 8 N 5.649115 6.225551 2.980477 2.944913 2.500909 9 N 2.566653 5.587325 5.350445 4.209233 5.165103 10 N 9.358791 11.612663 12.265281 11.762232 12.730545 11 C 6.845313 6.583599 4.476150 4.009145 3.147368 12 C 6.916480 6.827366 3.005521 4.243579 3.747891 13 C 4.692486 6.153773 2.793474 2.416450 2.485864 14 C 3.363555 4.919404 2.995627 1.377117 1.907118 15 C 3.709022 3.696462 2.427038 2.486728 2.941886 16 C 3.592439 2.338147 3.600468 2.816381 3.173752 17 C 4.677451 1.340821 3.988083 4.147005 4.407692 18 C 5.578341 2.407404 3.564653 5.057502 5.358295 19 C 5.782615 3.573884 2.344135 4.860322 5.131152 20 C 5.116204 4.063087 1.351309 3.806431 4.071415 21 C 2.869609 4.857558 3.278439 2.401717 3.209902 22 C 1.743036 4.995834 4.694995 2.912522 3.871208 23 C 1.715247 5.972641 7.080010 4.522160 5.440970 24 C 2.544132 6.105065 6.669420 4.951026 5.917198 25 C 3.990940 7.101331 7.712380 6.406899 7.375325 26 C 4.709808 8.061402 9.057233 7.373146 8.331944 27 C 6.084835 9.116770 10.094329 8.707107 9.671468 28 C 6.770319 9.324849 9.968915 9.178867 10.147724 29 C 6.299629 8.518307 8.769776 8.430430 9.386603 30 C 4.982604 7.379588 7.560410 7.045548 8.000749 31 C 8.201847 10.572895 11.223048 10.607315 11.575899 32 H 7.356407 6.867371 5.441602 4.588753 3.643484 33 H 7.422330 7.291075 2.741830 4.934837 4.592060 34 H 3.027498 2.593439 4.473206 2.436164 2.791705 35 H 6.177086 2.685074 4.493459 6.018628 6.373158 36 H 3.736258 5.599160 3.081568 3.328980 4.061161 37 H 2.447567 6.565757 8.114243 5.294487 6.158449 38 H 4.437494 8.159306 9.405715 7.228028 8.158487 39 H 6.783935 9.927737 11.114546 9.500296 10.454298 40 H 7.123336 8.932477 8.899921 9.047132 9.983334 41 H 4.914785 6.885798 6.623641 6.595599 7.520157 42 H 5.282732 6.498344 2.261607 3.352193 3.519841 43 H 4.706724 6.984695 3.837677 2.603981 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626935 6.153008 0.000000 10 N 15.695697 14.242931 13.680443 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426479 12 C 1.320973 2.200158 1.341865 7.203070 14.611028 13 C 3.610250 2.432010 1.452469 4.904809 12.355788 14 C 4.483241 2.877791 2.440267 3.780550 11.381951 15 C 4.944237 3.761583 3.296689 3.595041 10.954741 16 C 5.571978 4.258216 4.221729 4.006255 11.084003 17 C 6.199360 5.243068 5.179142 4.761611 11.247040 18 C 6.495394 5.925324 5.559350 4.991175 11.046962 19 C 5.731913 5.409016 4.778855 4.963945 11.294106 20 C 4.797387 4.301420 3.553933 4.493545 11.409651 21 C 5.792052 4.344416 3.768662 2.407137 9.950658 22 C 7.092973 5.399511 5.050171 1.301007 8.877005 23 C 9.195568 7.254750 7.183069 2.305866 7.771757 24 C 9.309507 7.570093 7.258341 1.376535 6.867228 25 C 10.638433 8.983631 8.586468 2.458066 5.391641 26 C 11.814004 10.040121 9.743583 3.736202 4.832338 27 C 13.049074 11.342749 10.980037 4.875272 3.509521 28 C 13.227800 11.695888 11.193089 5.073892 2.595351 29 C 12.196370 10.810379 10.208188 4.226512 3.511739 30 C 10.869160 9.437181 8.868947 2.842961 4.834747 31 C 14.587529 13.102580 12.563670 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182887 33 H 2.148062 3.228303 2.130206 7.348923 14.530951 34 H 5.852303 4.215813 4.461132 4.132550 11.218855 35 H 7.544675 7.008498 6.639005 5.379395 10.710259 36 H 6.048344 4.892948 4.047940 2.562483 9.713022 37 H 10.054410 8.032052 8.076296 3.348298 7.734660 38 H 11.853168 9.949957 9.785330 4.090162 5.634102 39 H 13.958130 12.179150 11.879084 5.838679 3.489160 40 H 12.516041 11.288060 10.588521 4.859948 3.492936 41 H 10.093419 8.813143 8.148637 2.473020 5.652677 42 H 3.932064 3.306640 2.066921 4.959686 12.149484 43 H 4.155091 2.788907 2.084426 5.108993 12.443491 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615557 1.517726 0.000000 15 C 4.686850 4.132743 2.686099 1.563381 0.000000 16 C 5.084474 5.053700 3.897170 2.591247 1.483585 17 C 5.847888 5.775369 4.999211 3.828872 2.455605 18 C 6.439368 5.931817 5.313707 4.368638 2.813880 19 C 5.895255 5.007889 4.508553 3.878460 2.422869 20 C 4.925111 3.926896 3.180543 2.682215 1.473386 21 C 5.491765 4.803317 2.599233 1.472408 1.580950 22 C 6.619236 6.183604 3.883941 2.623135 2.681560 23 C 8.507471 8.410334 6.087210 4.796356 4.887145 24 C 8.804584 8.387373 6.040886 4.837709 4.725736 25 C 10.205472 9.659030 7.320144 6.190957 5.956607 26 C 11.289880 10.874727 8.486742 7.335901 7.195385 27 C 12.582509 12.067831 9.693334 8.585888 8.363948 28 C 12.895337 12.180136 9.884476 8.852861 8.488358 29 C 11.965422 11.114261 8.908449 7.936712 7.474152 30 C 10.600776 9.810977 7.582526 6.567900 6.143276 31 C 14.292713 13.517291 11.244678 10.247857 9.844521 32 H 1.080122 3.133693 4.462258 4.879612 5.460929 33 H 3.147863 1.079564 2.879459 4.061526 4.428805 34 H 5.126838 5.450678 4.160449 2.760789 2.222187 35 H 7.508974 6.985530 6.339665 5.355441 3.795521 36 H 5.968713 4.908457 2.759577 2.182833 2.211309 37 H 9.279255 9.333673 7.032229 5.738470 5.863274 38 H 11.217905 10.984735 8.575563 7.390805 7.389246 39 H 13.433971 13.003496 10.601009 9.479379 9.313326 40 H 12.393788 11.396996 9.300626 8.416602 7.856929 41 H 9.925082 9.005172 6.882789 5.942506 5.413606 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900787 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723986 4.034380 3.615488 2.644889 22 C 3.105672 4.125781 4.617409 4.556177 3.865314 23 C 4.750430 5.575519 6.279850 6.590000 6.129377 24 C 4.831579 5.532090 5.924182 6.115360 5.739784 25 C 6.072951 6.588127 6.783694 7.001627 6.786435 26 C 7.186187 7.701158 8.006989 8.321153 8.112641 27 C 8.377427 8.781097 8.950267 9.268093 9.160147 28 C 8.614328 8.901310 8.841627 9.081901 9.078223 29 C 7.718791 7.966641 7.758220 7.896317 7.921154 30 C 6.409078 6.761180 6.653656 6.767140 6.689009 31 C 9.972646 10.183953 10.038472 10.283436 10.352348 32 H 5.621809 6.317617 7.038476 6.644155 5.774756 33 H 5.519285 6.145064 6.051947 4.955740 3.927641 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375911 4.345909 3.672898 2.713330 37 H 5.576523 6.345867 7.138304 7.554686 7.138185 38 H 7.280750 7.886054 8.374988 8.740853 8.453116 39 H 9.261422 9.674626 9.915255 10.283371 10.167991 40 H 8.182038 8.328612 7.933730 7.997207 8.113869 41 H 5.817729 6.132825 5.871338 5.859766 5.798996 42 H 4.297554 5.239020 5.254834 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092557 4.721796 3.032786 2.509036 1.399992 27 C 7.276735 5.973667 4.413966 3.780142 2.421841 28 C 7.447450 6.309038 5.213374 4.271897 2.796291 29 C 6.484782 5.518031 4.950547 3.764154 2.421228 30 C 5.125503 4.133109 3.767875 2.484989 1.399533 31 C 8.825628 7.727408 6.625279 5.707723 4.232132 32 H 6.319302 7.334492 9.050984 9.470191 10.900886 33 H 5.016715 6.466788 8.799941 8.614400 9.790474 34 H 2.972922 3.099944 4.335918 4.720485 6.054404 35 H 4.843416 5.226947 6.636073 6.188724 6.854139 36 H 1.085254 2.125795 4.475723 3.903572 4.936993 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288742 4.841707 2.741836 2.737990 2.161345 39 H 8.219615 6.866908 5.077295 4.655014 3.405061 40 H 6.945147 6.153853 5.890035 4.632145 3.404443 41 H 4.471640 3.735347 4.030214 2.674308 2.145395 42 H 2.759440 4.155590 6.491564 6.216412 7.363208 43 H 3.069493 4.100685 6.082478 6.126089 7.404676 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454594 1.435842 2.455768 3.722769 32 H 11.926453 13.246258 13.629278 12.750276 11.375237 33 H 11.061249 12.185195 12.180837 11.044591 9.796912 34 H 7.024024 8.288344 8.698374 7.945577 6.617014 35 H 8.030919 8.852117 8.650850 7.577665 6.605728 36 H 6.242912 7.309303 7.307126 6.232022 4.945378 37 H 2.926797 4.257246 5.286556 5.303285 4.303130 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154580 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608524 9.725843 9.766372 8.692762 7.427762 43 H 8.476769 9.696839 9.971540 9.082856 7.770763 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469706 4.162744 0.000000 34 H 10.088041 5.528104 6.065082 0.000000 35 H 9.758425 8.079752 7.050424 4.189702 0.000000 36 H 8.624438 6.893191 4.890309 3.982098 5.084003 37 H 6.627238 9.743405 9.777976 5.035220 7.434790 38 H 4.584662 11.783575 11.266671 6.958308 8.471254 39 H 2.673483 14.059864 13.158202 9.092120 9.804733 40 H 2.675253 13.221517 11.231853 8.530806 7.677447 41 H 4.599850 10.745046 8.923188 6.177793 5.855893 42 H 11.072860 5.192954 2.573867 4.775423 6.225503 43 H 11.332214 4.806729 3.537311 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584357 2.284686 0.000000 39 H 8.301311 4.713451 2.456812 0.000000 40 H 6.560969 6.320999 4.954262 4.298536 0.000000 41 H 4.160503 4.771153 4.292826 4.954337 2.479760 42 H 2.499287 7.500281 8.826153 10.684049 8.967558 43 H 3.207753 6.965525 8.487997 10.552038 9.535309 41 42 43 41 H 0.000000 42 H 6.627449 0.000000 43 H 7.165656 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237888 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9884009006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9543174009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1775 1316. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001236 -0.000000221 0.000000161 2 9 -0.000000289 -0.000001899 0.000000013 3 9 -0.000001159 0.000000713 -0.000000155 4 8 0.000000992 0.000000361 0.000000111 5 1 0.000001067 0.000000400 0.000000136 6 7 -0.000000046 0.000001237 -0.000000066 7 7 0.000000722 0.000000942 0.000000066 8 7 0.000000165 0.000001198 0.000000003 9 7 0.000000090 0.000000069 -0.000000069 10 7 -0.000000817 -0.000000775 -0.000000002 11 6 0.000000625 0.000000891 0.000000038 12 6 -0.000000208 0.000001339 -0.000000074 13 6 0.000000199 0.000001299 -0.000000001 14 6 0.000000242 0.000000460 0.000000075 15 6 -0.000000160 0.000000117 0.000000020 16 6 -0.000000053 -0.000000738 0.000000037 17 6 -0.000000509 -0.000001196 -0.000000003 18 6 -0.000001159 -0.000001062 -0.000000141 19 6 -0.000001417 -0.000000530 -0.000000145 20 6 -0.000001074 0.000000168 -0.000000174 21 6 0.000000057 0.000000449 -0.000000080 22 6 0.000000323 0.000000118 0.000000058 23 6 0.000001115 -0.000000505 0.000000135 24 6 0.000000499 -0.000000301 0.000000044 25 6 0.000000224 -0.000000385 0.000000053 26 6 0.000000671 -0.000000635 0.000000208 27 6 0.000000458 -0.000000477 0.000000154 28 6 -0.000000350 -0.000000549 0.000000135 29 6 -0.000000884 -0.000000507 0.000000107 30 6 -0.000000521 -0.000000198 -0.000000021 31 6 -0.000000427 -0.000000921 -0.000000494 32 1 0.000000893 0.000000678 0.000000084 33 1 -0.000000715 0.000001681 -0.000000139 34 1 0.000000512 -0.000000862 0.000000093 35 1 -0.000001543 -0.000001504 -0.000000152 36 1 -0.000000412 0.000000761 -0.000000080 37 1 0.000001539 -0.000000731 0.000000220 38 1 0.000001236 -0.000000695 0.000000171 39 1 0.000000790 -0.000000871 0.000000074 40 1 -0.000001310 -0.000000351 -0.000000197 41 1 -0.000000829 -0.000000113 -0.000000130 42 1 -0.000000335 0.000001492 -0.000000090 43 1 0.000000563 0.000001655 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000060 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= -2.27D-11 DEPred=-1.48D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.20041637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77299 0.22701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 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0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.435184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669544 5.269927 7.278492 2 9 0 -1.115067 8.032251 3.889939 3 9 0 3.891459 9.710665 3.949359 4 8 0 3.114462 5.648246 4.846606 5 1 0 3.310357 5.419890 3.916266 6 7 0 5.280764 7.424241 0.936318 7 7 0 4.419013 6.009505 2.463425 8 7 0 4.982841 7.078420 3.075650 9 7 0 2.048240 7.513490 8.466231 10 7 0 -0.476384 9.384206 15.405893 11 6 0 4.621228 6.267879 1.183416 12 6 0 5.485265 7.908068 2.148366 13 6 0 4.947655 7.189094 4.523469 14 6 0 3.542152 6.942815 5.040574 15 6 0 2.431930 8.038004 4.930425 16 6 0 1.069222 7.566285 4.581812 17 6 0 0.118737 8.445212 4.213965 18 6 0 0.358949 9.865709 4.401117 19 6 0 1.646274 10.254525 4.347265 20 6 0 2.669045 9.406423 4.438416 21 6 0 3.080889 7.565689 6.292473 22 6 0 2.302065 6.892504 7.351524 23 6 0 1.021365 5.485236 8.851889 24 6 0 1.322213 6.728948 9.333541 25 6 0 0.937311 7.281649 10.646638 26 6 0 0.399097 6.469697 11.652141 27 6 0 0.031813 7.005720 12.875819 28 6 0 0.204913 8.373567 13.114542 29 6 0 0.748681 9.193479 12.120297 30 6 0 1.110676 8.647300 10.898901 31 6 0 -0.171927 8.933107 14.382039 32 1 0 4.280310 5.596844 0.408722 33 1 0 5.976198 8.836657 2.397695 34 1 0 0.844803 6.509545 4.642405 35 1 0 -0.460494 10.489194 4.752832 36 1 0 3.714623 8.343847 6.705543 37 1 0 0.453287 4.697140 9.323784 38 1 0 0.274091 5.404822 11.488702 39 1 0 -0.382899 6.370422 13.650161 40 1 0 0.883482 10.252721 12.307983 41 1 0 1.532855 9.275228 10.123485 42 1 0 5.318232 8.173724 4.796110 43 1 0 5.597728 6.424101 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183318 0.000000 3 F 5.978310 5.280711 0.000000 4 O 2.853942 4.948495 4.232260 0.000000 5 H 3.744238 5.139017 4.330072 0.977780 0.000000 6 N 7.609543 7.071082 4.029431 4.810132 4.096341 7 N 5.593874 6.062383 4.023046 2.740787 1.920289 8 N 5.649112 6.225539 2.980469 2.944915 2.500912 9 N 2.566653 5.587313 5.350436 4.209233 5.165102 10 N 9.358790 11.612618 12.265268 11.762232 12.730543 11 C 6.845312 6.583567 4.476135 4.009146 3.147370 12 C 6.916481 6.827362 3.005520 4.243583 3.747896 13 C 4.692480 6.153769 2.793470 2.416449 2.485865 14 C 3.363553 4.919402 2.995624 1.377117 1.907118 15 C 3.709030 3.696462 2.427038 2.486728 2.941882 16 C 3.592454 2.338147 3.600470 2.816379 3.173743 17 C 4.677474 1.340821 3.988085 4.147002 4.407679 18 C 5.578365 2.407404 3.564653 5.057500 5.358282 19 C 5.782634 3.573885 2.344135 4.860322 5.131143 20 C 5.116213 4.063087 1.351309 3.806430 4.071408 21 C 2.869608 4.857560 3.278434 2.401717 3.209901 22 C 1.743036 4.995837 4.694990 2.912522 3.871207 23 C 1.715247 5.972652 7.080007 4.522159 5.440968 24 C 2.544132 6.105058 6.669414 4.951026 5.917196 25 C 3.990940 7.101312 7.712371 6.406900 7.375324 26 C 4.709808 8.061392 9.057225 7.373147 8.331944 27 C 6.084835 9.116750 10.094320 8.707108 9.671468 28 C 6.770318 9.324813 9.968904 9.178868 10.147722 29 C 6.299629 8.518262 8.769764 8.430431 9.386600 30 C 4.982604 7.379550 7.560399 7.045548 8.000747 31 C 8.201846 10.572853 11.223035 10.607315 11.575897 32 H 7.356406 6.867326 5.441584 4.588753 3.643486 33 H 7.422332 7.291084 2.741840 4.934842 4.592066 34 H 3.027509 2.593439 4.473209 2.436163 2.791699 35 H 6.177116 2.685073 4.493459 6.018628 6.373146 36 H 3.736256 5.599163 3.081561 3.328980 4.061160 37 H 2.447567 6.565773 8.114241 5.294486 6.158447 38 H 4.437494 8.159310 9.405708 7.228029 8.158488 39 H 6.783935 9.927722 11.114537 9.500297 10.454298 40 H 7.123336 8.932421 8.899907 9.047133 9.983330 41 H 4.914785 6.885752 6.623628 6.595599 7.520153 42 H 5.282725 6.498346 2.261605 3.352192 3.519843 43 H 4.706713 6.984690 3.837673 2.603978 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626931 6.153010 0.000000 10 N 15.695694 14.242928 13.680449 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823759 15.426471 12 C 1.320973 2.200158 1.341865 7.203072 14.611032 13 C 3.610250 2.432010 1.452469 4.904815 12.355803 14 C 4.483242 2.877786 2.440267 3.780550 11.381953 15 C 4.944234 3.761568 3.296686 3.595032 10.954724 16 C 5.571973 4.258195 4.221723 4.006241 11.083973 17 C 6.199345 5.243037 5.179130 4.761601 11.247005 18 C 6.495372 5.925291 5.559336 4.991171 11.046933 19 C 5.731892 5.408986 4.778842 4.963943 11.294086 20 C 4.797375 4.301399 3.553924 4.493538 11.409635 21 C 5.792050 4.344409 3.768660 2.407138 9.950659 22 C 7.092972 5.399507 5.050171 1.301007 8.877005 23 C 9.195569 7.254747 7.183068 2.305866 7.771755 24 C 9.309506 7.570090 7.258342 1.376535 6.867227 25 C 10.638431 8.983628 8.586471 2.458066 5.391640 26 C 11.814004 10.040120 9.743585 3.736201 4.832337 27 C 13.049074 11.342748 10.980040 4.875272 3.509520 28 C 13.227797 11.695885 11.193094 5.073893 2.595351 29 C 12.196366 10.810374 10.208193 4.226513 3.511738 30 C 10.869156 9.437177 8.868951 2.842962 4.834746 31 C 14.587526 13.102577 12.563675 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577827 16.182873 33 H 2.148062 3.228303 2.130206 7.348928 14.530961 34 H 5.852307 4.215800 4.461132 4.132531 11.218818 35 H 7.544651 7.008465 6.638992 5.379395 10.710227 36 H 6.048341 4.892943 4.047939 2.562488 9.713031 37 H 10.054412 8.032049 8.076295 3.348298 7.734658 38 H 11.853169 9.949957 9.785331 4.090161 5.634101 39 H 13.958130 12.179149 11.879087 5.838679 3.489159 40 H 12.516036 11.288055 10.588527 4.859950 3.492936 41 H 10.093414 8.813137 8.148641 2.473022 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149499 43 H 4.155090 2.788912 2.084426 5.109007 12.443522 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061726 3.615560 1.517726 0.000000 15 C 4.686838 4.132746 2.686100 1.563382 0.000000 16 C 5.084457 5.053702 3.897168 2.591246 1.483584 17 C 5.847858 5.775366 4.999208 3.828871 2.455605 18 C 6.439332 5.931809 5.313705 4.368638 2.813880 19 C 5.895222 5.007881 4.508551 3.878461 2.422870 20 C 4.925089 3.926893 3.180542 2.682215 1.473386 21 C 5.491759 4.803318 2.599234 1.472408 1.580950 22 C 6.619232 6.183606 3.883942 2.623134 2.681558 23 C 8.507469 8.410335 6.087209 4.796355 4.887146 24 C 8.804580 8.387375 6.040890 4.837709 4.725730 25 C 10.205467 9.659033 7.320152 6.190957 5.956597 26 C 11.289877 10.874730 8.486747 7.335901 7.195378 27 C 12.582505 12.067834 9.693342 8.585889 8.363938 28 C 12.895330 12.180141 9.884489 8.852862 8.488344 29 C 11.965413 11.114266 8.908464 7.936714 7.474136 30 C 10.600767 9.810981 7.582539 6.567901 6.143261 31 C 14.292705 13.517295 11.244692 10.247858 9.844505 32 H 1.080122 3.133693 4.462259 4.879608 5.460913 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126831 5.450686 4.160449 2.760789 2.222187 35 H 7.508937 6.985521 6.339664 5.355443 3.795522 36 H 5.968708 4.908456 2.759578 2.182833 2.211309 37 H 9.279254 9.333675 7.032226 5.738469 5.863276 38 H 11.217905 10.984737 8.575564 7.390804 7.389243 39 H 13.433969 13.003499 10.601016 9.479379 9.313318 40 H 12.393777 11.397001 9.300644 8.416604 7.856910 41 H 9.925071 9.005176 6.882804 5.942508 5.413588 42 H 4.143625 2.666275 1.086811 2.174710 2.892611 43 H 3.900790 3.178354 1.093416 2.121670 3.553541 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723990 4.034387 3.615494 2.644890 22 C 3.105670 4.125785 4.617418 4.556185 3.865315 23 C 4.750432 5.575529 6.279865 6.590013 6.129380 24 C 4.831569 5.532086 5.924184 6.115362 5.739780 25 C 6.072934 6.588112 6.783687 7.001623 6.786427 26 C 7.186175 7.701150 8.006988 8.321153 8.112635 27 C 8.377410 8.781082 8.950259 9.268088 9.160139 28 C 8.614303 8.901282 8.841606 9.081887 9.078210 29 C 7.718760 7.966606 7.758191 7.896297 7.921138 30 C 6.409049 6.761149 6.653631 6.767124 6.688994 31 C 9.972617 10.183921 10.038445 10.283418 10.352332 32 H 5.621785 6.317576 7.038430 6.644115 5.774729 33 H 5.519296 6.145073 6.051953 4.955746 3.927650 34 H 1.082004 2.111288 3.399721 3.841138 3.429486 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480371 4.375915 4.345917 3.672905 2.713331 37 H 5.576528 6.345882 7.138323 7.554700 7.138190 38 H 7.280747 7.886057 8.374997 8.740860 8.453115 39 H 9.261408 9.674615 9.915250 10.283368 10.167984 40 H 8.182002 8.328568 7.933691 7.997180 8.113849 41 H 5.817695 6.132787 5.871305 5.859744 5.798978 42 H 4.297557 5.239022 5.254838 4.244346 2.943753 43 H 4.685354 5.886934 6.292712 5.536934 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217036 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092557 4.721796 3.032786 2.509036 1.399992 27 C 7.276735 5.973667 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213373 4.271897 2.796291 29 C 6.484784 5.518032 4.950546 3.764154 2.421228 30 C 5.125505 4.133109 3.767874 2.484989 1.399533 31 C 8.825629 7.727408 6.625278 5.707723 4.232132 32 H 6.319294 7.334486 9.050981 9.470184 10.900878 33 H 5.016719 6.466793 8.799944 8.614405 9.790480 34 H 2.972919 3.099936 4.335913 4.720468 6.054380 35 H 4.843425 5.226960 6.636096 6.188731 6.854134 36 H 1.085254 2.125796 4.475723 3.903575 4.936999 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288741 4.841706 2.741836 2.737990 2.161345 39 H 8.219614 6.866908 5.077295 4.655014 3.405061 40 H 6.945150 6.153854 5.890035 4.632145 3.404443 41 H 4.471643 3.735348 4.030213 2.674308 2.145395 42 H 2.759441 4.155590 6.491562 6.216416 7.363216 43 H 3.069496 4.100688 6.082477 6.126099 7.404693 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926448 13.246251 13.629267 12.750261 11.375223 33 H 11.061253 12.185201 12.180845 11.044602 9.796921 34 H 7.024005 8.288320 8.698342 7.945540 6.616980 35 H 8.030923 8.852111 8.650829 7.577633 6.605703 36 H 6.242914 7.309308 7.307134 6.232033 4.945389 37 H 2.926797 4.257245 5.286554 5.303283 4.303128 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608528 9.725850 9.766385 8.692779 7.427776 43 H 8.476783 9.696857 9.971566 9.082887 7.770790 31 32 33 34 35 31 C 0.000000 32 H 15.040168 0.000000 33 H 13.469716 4.162744 0.000000 34 H 10.088006 5.528092 6.065096 0.000000 35 H 9.758397 8.079703 7.050429 4.189701 0.000000 36 H 8.624447 6.893184 4.890311 3.982094 5.084014 37 H 6.627235 9.743403 9.777978 5.035217 7.434816 38 H 4.584662 11.783574 11.266673 6.958298 8.471269 39 H 2.673482 14.059859 13.158207 9.092100 9.804732 40 H 2.675253 13.221499 11.231865 8.530765 7.677402 41 H 4.599849 10.745028 8.923198 6.177755 5.855857 42 H 11.072874 5.192954 2.573868 4.775425 6.225508 43 H 11.332243 4.806733 3.537305 4.764077 7.298536 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584355 2.284687 0.000000 39 H 8.301313 4.713451 2.456812 0.000000 40 H 6.560982 6.320996 4.954261 4.298536 0.000000 41 H 4.160518 4.771151 4.292826 4.954337 2.479760 42 H 2.499288 7.500278 8.826152 10.684054 8.967579 43 H 3.207759 6.965521 8.488002 10.552054 9.535344 41 42 43 41 H 0.000000 42 H 6.627467 0.000000 43 H 7.165687 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892302684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551467443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000022 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2870 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2548 1766. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001212 -0.000000247 0.000000147 2 9 -0.000000290 -0.000001873 0.000000035 3 9 -0.000001232 0.000000711 -0.000000174 4 8 0.000001041 0.000000344 0.000000116 5 1 0.000001051 0.000000433 0.000000180 6 7 -0.000000107 0.000001290 -0.000000080 7 7 0.000000747 0.000000936 0.000000027 8 7 0.000000182 0.000001233 0.000000015 9 7 0.000000141 -0.000000005 -0.000000042 10 7 -0.000000767 -0.000000835 -0.000000106 11 6 0.000000692 0.000000811 0.000000054 12 6 -0.000000249 0.000001318 -0.000000072 13 6 0.000000194 0.000001322 -0.000000043 14 6 0.000000152 0.000000406 0.000000007 15 6 0.000000004 0.000000158 -0.000000019 16 6 -0.000000096 -0.000000731 0.000000068 17 6 -0.000000546 -0.000001370 -0.000000018 18 6 -0.000001176 -0.000000887 -0.000000117 19 6 -0.000001349 -0.000000627 -0.000000120 20 6 -0.000001047 0.000000193 -0.000000189 21 6 0.000000020 0.000000457 -0.000000054 22 6 0.000000265 0.000000201 0.000000082 23 6 0.000001116 -0.000000469 0.000000112 24 6 0.000000474 -0.000000276 0.000000076 25 6 0.000000215 -0.000000394 0.000000047 26 6 0.000000614 -0.000000616 0.000000093 27 6 0.000000392 -0.000000814 0.000000017 28 6 -0.000000284 -0.000000622 -0.000000040 29 6 -0.000000679 -0.000000342 -0.000000139 30 6 -0.000000426 -0.000000281 -0.000000051 31 6 -0.000000637 -0.000000628 0.000000118 32 1 0.000000929 0.000000663 0.000000087 33 1 -0.000000725 0.000001691 -0.000000128 34 1 0.000000535 -0.000000850 0.000000067 35 1 -0.000001572 -0.000001504 -0.000000118 36 1 -0.000000396 0.000000768 -0.000000082 37 1 0.000001540 -0.000000731 0.000000214 38 1 0.000001177 -0.000000663 0.000000184 39 1 0.000000712 -0.000000891 0.000000129 40 1 -0.000001257 -0.000000293 -0.000000143 41 1 -0.000000805 -0.000000119 -0.000000096 42 1 -0.000000334 0.000001492 -0.000000076 43 1 0.000000571 0.000001641 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000054 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= 1.46D-11 DEPred=-1.44D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.18153581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87761 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01314 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10732 0.00000 0.00000 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0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13501 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12382 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.512118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669551 5.269930 7.278487 2 9 0 -1.115086 8.032231 3.889977 3 9 0 3.891426 9.710672 3.949322 4 8 0 3.114475 5.648249 4.846606 5 1 0 3.310378 5.419889 3.916269 6 7 0 5.280774 7.424231 0.936314 7 7 0 4.419041 6.009496 2.463431 8 7 0 4.982848 7.078427 3.075648 9 7 0 2.048242 7.513492 8.466227 10 7 0 -0.476377 9.384208 15.405890 11 6 0 4.621258 6.267860 1.183420 12 6 0 5.485262 7.908074 2.148358 13 6 0 4.947656 7.189113 4.523466 14 6 0 3.542153 6.942822 5.040570 15 6 0 2.431925 8.038003 4.930420 16 6 0 1.069216 7.566275 4.581819 17 6 0 0.118719 8.445197 4.213991 18 6 0 0.358925 9.865696 4.401147 19 6 0 1.646246 10.254517 4.347278 20 6 0 2.669025 9.406423 4.438407 21 6 0 3.080888 7.565696 6.292468 22 6 0 2.302068 6.892509 7.351520 23 6 0 1.021369 5.485237 8.851883 24 6 0 1.322215 6.728949 9.333536 25 6 0 0.937312 7.281650 10.646633 26 6 0 0.399044 6.469709 11.652117 27 6 0 0.031762 7.005732 12.875795 28 6 0 0.204917 8.373569 13.114539 29 6 0 0.748738 9.193470 12.120313 30 6 0 1.110730 8.647290 10.898916 31 6 0 -0.171921 8.933109 14.382036 32 1 0 4.280355 5.596812 0.408731 33 1 0 5.976179 8.836674 2.397680 34 1 0 0.844806 6.509533 4.642406 35 1 0 -0.460517 10.489174 4.752879 36 1 0 3.714619 8.343858 6.705537 37 1 0 0.453296 4.697137 9.323777 38 1 0 0.273991 5.404842 11.488662 39 1 0 -0.382992 6.370442 13.650121 40 1 0 0.883580 10.252704 12.308014 41 1 0 1.532948 9.275211 10.123515 42 1 0 5.318219 8.173751 4.796099 43 1 0 5.597737 6.424133 4.956775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183291 0.000000 3 F 5.978316 5.280705 0.000000 4 O 2.853940 4.948504 4.232263 0.000000 5 H 3.744237 5.139041 4.330073 0.977780 0.000000 6 N 7.609540 7.071125 4.029431 4.810130 4.096337 7 N 5.593873 6.062429 4.023053 2.740788 1.920289 8 N 5.649111 6.225565 2.980474 2.944914 2.500909 9 N 2.566653 5.587289 5.350454 4.209233 5.165102 10 N 9.358792 11.612582 12.265286 11.762232 12.730544 11 C 6.845311 6.583623 4.476140 4.009145 3.147368 12 C 6.916479 6.827389 3.005519 4.243581 3.747892 13 C 4.692481 6.153778 2.793478 2.416450 2.485864 14 C 3.363552 4.919406 2.995631 1.377116 1.907118 15 C 3.709024 3.696464 2.427039 2.486729 2.941888 16 C 3.592439 2.338148 3.600467 2.816384 3.173757 17 C 4.677450 1.340821 3.988082 4.147008 4.407699 18 C 5.578342 2.407405 3.564652 5.057505 5.358301 19 C 5.782616 3.573883 2.344135 4.860323 5.131153 20 C 5.116208 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857552 3.278448 2.401718 3.209903 22 C 1.743036 4.995817 4.695003 2.912522 3.871208 23 C 1.715247 5.972615 7.080016 4.522158 5.440967 24 C 2.544132 6.105024 6.669428 4.951026 5.917197 25 C 3.990940 7.101275 7.712387 6.406899 7.375324 26 C 4.709809 8.061320 9.057241 7.373150 8.331946 27 C 6.084836 9.116682 10.094336 8.707110 9.671470 28 C 6.770320 9.324777 9.968921 9.178868 10.147723 29 C 6.299630 8.518259 8.769782 8.430428 9.386600 30 C 4.982605 7.379551 7.560417 7.045545 8.000746 31 C 8.201848 10.572816 11.223053 10.607315 11.575898 32 H 7.356405 6.867395 5.441589 4.588753 3.643484 33 H 7.422330 7.291098 2.741835 4.934839 4.592061 34 H 3.027498 2.593440 4.473203 2.436167 2.791710 35 H 6.177085 2.685075 4.493459 6.018630 6.373163 36 H 3.736256 5.599155 3.081585 3.328980 4.061160 37 H 2.447566 6.565733 8.114249 5.294483 6.158444 38 H 4.437495 8.159211 9.405725 7.228036 8.158493 39 H 6.783936 9.927634 11.114553 9.500301 10.454301 40 H 7.123338 8.932442 8.899925 9.047127 9.983328 41 H 4.914787 6.885788 6.623647 6.595594 7.520151 42 H 5.282727 6.498346 2.261614 3.352193 3.519841 43 H 4.706716 6.984700 3.837681 2.603982 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626934 6.153010 0.000000 10 N 15.695698 14.242931 13.680448 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426477 12 C 1.320973 2.200158 1.341865 7.203074 14.611033 13 C 3.610250 2.432011 1.452469 4.904813 12.355798 14 C 4.483244 2.877790 2.440268 3.780551 11.381952 15 C 4.944243 3.761583 3.296691 3.595032 10.954724 16 C 5.571993 4.258222 4.221737 4.006233 11.083964 17 C 6.199383 5.243078 5.179154 4.761580 11.246977 18 C 6.495415 5.925333 5.559360 4.991145 11.046897 19 C 5.731927 5.409018 4.778860 4.963926 11.294064 20 C 4.797392 4.301419 3.553935 4.493539 11.409634 21 C 5.792054 4.344414 3.768662 2.407138 9.950658 22 C 7.092974 5.399510 5.050171 1.301007 8.877004 23 C 9.195567 7.254746 7.183067 2.305866 7.771759 24 C 9.309508 7.570092 7.258342 1.376535 6.867228 25 C 10.638435 8.983631 8.586471 2.458066 5.391641 26 C 11.814010 10.040126 9.743593 3.736205 4.832337 27 C 13.049080 11.342753 10.980047 4.875275 3.509521 28 C 13.227801 11.695888 11.193094 5.073892 2.595351 29 C 12.196368 10.810374 10.208186 4.226509 3.511739 30 C 10.869157 9.437177 8.868944 2.842957 4.834747 31 C 14.587530 13.102580 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182881 33 H 2.148062 3.228302 2.130206 7.348929 14.530960 34 H 5.852316 4.215818 4.461139 4.132530 11.218818 35 H 7.544697 7.008507 6.639014 5.379359 10.710175 36 H 6.048346 4.892947 4.047940 2.562488 9.713028 37 H 10.054408 8.032047 8.076293 3.348298 7.734664 38 H 11.853179 9.949967 9.785348 4.090170 5.634100 39 H 13.958137 12.179156 11.879098 5.838683 3.489159 40 H 12.516035 11.288052 10.588514 4.859943 3.492937 41 H 10.093413 8.813134 8.148626 2.473011 5.652677 42 H 3.932064 3.306639 2.066921 4.959690 12.149495 43 H 4.155090 2.788910 2.084426 5.108999 12.443509 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615560 1.517726 0.000000 15 C 4.686853 4.132749 2.686098 1.563381 0.000000 16 C 5.084486 5.053713 3.897172 2.591248 1.483586 17 C 5.847907 5.775389 4.999215 3.828873 2.455606 18 C 6.439385 5.931836 5.313710 4.368639 2.813881 19 C 5.895263 5.007902 4.508553 3.878459 2.422867 20 C 4.925113 3.926903 3.180543 2.682217 1.473387 21 C 5.491765 4.803320 2.599231 1.472408 1.580949 22 C 6.619236 6.183607 3.883941 2.623134 2.681556 23 C 8.507469 8.410334 6.087209 4.796354 4.887141 24 C 8.804583 8.387376 6.040890 4.837709 4.725728 25 C 10.205471 9.659034 7.320151 6.190957 5.956596 26 C 11.289883 10.874739 8.486759 7.335907 7.195370 27 C 12.582510 12.067841 9.693350 8.585893 8.363931 28 C 12.895336 12.180142 9.884485 8.852862 8.488343 29 C 11.965418 11.114261 8.908448 7.936709 7.474141 30 C 10.600772 9.810976 7.582523 6.567896 6.143267 31 C 14.292711 13.517296 11.244687 10.247857 9.844505 32 H 1.080122 3.133693 4.462259 4.879612 5.460932 33 H 3.147863 1.079564 2.879458 4.061529 4.428812 34 H 5.126849 5.450690 4.160451 2.760789 2.222188 35 H 7.508992 6.985548 6.339665 5.355441 3.795521 36 H 5.968714 4.908459 2.759574 2.182834 2.211310 37 H 9.279251 9.333672 7.032226 5.738467 5.863271 38 H 11.217912 10.984753 8.575589 7.390816 7.389232 39 H 13.433975 13.003510 10.601031 9.479386 9.313308 40 H 12.393782 11.396990 9.300618 8.416596 7.856919 41 H 9.925076 9.005165 6.882775 5.942498 5.413601 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900788 3.178355 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640671 3.723981 4.034375 3.615484 2.644891 22 C 3.105661 4.125766 4.617397 4.556169 3.865314 23 C 4.750416 5.575499 6.279833 6.589990 6.129375 24 C 4.831556 5.532057 5.924152 6.115341 5.739778 25 C 6.072922 6.588082 6.783652 7.001601 6.786425 26 C 7.186146 7.701094 8.006928 8.321115 8.112627 27 C 8.377384 8.781030 8.950201 9.268051 9.160130 28 C 8.614293 8.901254 8.841570 9.081865 9.078209 29 C 7.718766 7.966603 7.758180 7.896291 7.921144 30 C 6.409059 6.761150 6.653625 6.767121 6.689002 31 C 9.972608 10.183893 10.038410 10.283396 10.352331 32 H 5.621820 6.317635 7.038492 6.644162 5.774756 33 H 5.519299 6.145085 6.051967 4.955757 3.927651 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326451 36 H 3.480369 4.375908 4.345905 3.672897 2.713336 37 H 5.576511 6.345850 7.138291 7.554677 7.138184 38 H 7.280705 7.885982 8.374922 8.740813 8.453102 39 H 9.261373 9.674548 9.915179 10.283323 10.167972 40 H 8.182020 8.328584 7.933700 7.997186 8.113860 41 H 5.817723 6.132817 5.871329 5.859761 5.798995 42 H 4.297554 5.239020 5.254833 4.244339 2.943748 43 H 4.685358 5.886941 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092562 4.721800 3.032784 2.509037 1.399992 27 C 7.276739 5.973669 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213376 4.271898 2.796292 29 C 6.484779 5.518029 4.950550 3.764155 2.421228 30 C 5.125499 4.133106 3.767878 2.484989 1.399533 31 C 8.825628 7.727407 6.625281 5.707724 4.232132 32 H 6.319302 7.334491 9.050980 9.470188 10.900883 33 H 5.016718 6.466792 8.799943 8.614405 9.790481 34 H 2.972919 3.099933 4.335903 4.720463 6.054376 35 H 4.843408 5.226931 6.636053 6.188686 6.854084 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288752 4.841714 2.741832 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945141 6.153849 5.890040 4.632145 3.404443 41 H 4.471631 3.735341 4.030219 2.674308 2.145395 42 H 2.759438 4.155589 6.491564 6.216417 7.363216 43 H 3.069490 4.100684 6.082477 6.126095 7.404687 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246255 13.629274 12.750271 11.375233 33 H 11.061263 12.185209 12.180845 11.044593 9.796912 34 H 7.023983 8.288303 8.698341 7.945555 6.616996 35 H 8.030842 8.852032 8.650777 7.577613 6.605688 36 H 6.242925 7.309315 7.307133 6.232021 4.945375 37 H 2.926793 4.257245 5.286560 5.303292 4.303137 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608543 9.725861 9.766382 8.692761 7.427758 43 H 8.476797 9.696866 9.971555 9.082857 7.770759 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.088005 5.528115 6.065094 0.000000 35 H 9.758344 8.079770 7.050444 4.189702 0.000000 36 H 8.624444 6.893191 4.890312 3.982095 5.083996 37 H 6.627242 9.743400 9.777976 5.035206 7.434773 38 H 4.584661 11.783576 11.266693 6.958262 8.471169 39 H 2.673483 14.059861 13.158221 9.092072 9.804635 40 H 2.675253 13.221511 11.231849 8.530790 7.677407 41 H 4.599849 10.745040 8.923180 6.177789 5.855880 42 H 11.072870 5.192954 2.573867 4.775423 6.225499 43 H 11.332231 4.806731 3.537307 4.764082 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584377 2.284671 0.000000 39 H 8.301327 4.713446 2.456810 0.000000 40 H 6.560962 6.321008 4.954261 4.298536 0.000000 41 H 4.160490 4.771162 4.292826 4.954337 2.479759 42 H 2.499285 7.500279 8.826182 10.684074 8.967549 43 H 3.207748 6.965522 8.488037 10.552074 9.535300 41 42 43 41 H 0.000000 42 H 6.627432 0.000000 43 H 7.165638 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237898 0.0641718 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892161454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9551326337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000028 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1963 70. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2071 707. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001176 -0.000000273 0.000000210 2 9 -0.000000270 -0.000001932 0.000000048 3 9 -0.000001142 0.000000643 -0.000000158 4 8 0.000000903 0.000000294 -0.000000052 5 1 0.000001030 0.000000370 0.000000154 6 7 0.000000143 0.000001180 -0.000000090 7 7 0.000000758 0.000000813 0.000000139 8 7 0.000000210 0.000001164 -0.000000152 9 7 -0.000000038 0.000000057 0.000000046 10 7 -0.000000788 -0.000000798 -0.000000093 11 6 0.000000443 0.000000982 0.000000135 12 6 -0.000000306 0.000001473 -0.000000009 13 6 0.000000157 0.000001218 -0.000000030 14 6 0.000000464 0.000000952 0.000000107 15 6 -0.000000529 -0.000000243 -0.000000198 16 6 -0.000000009 -0.000000655 -0.000000075 17 6 -0.000000502 -0.000001096 -0.000000061 18 6 -0.000001287 -0.000001391 -0.000000077 19 6 -0.000001392 -0.000000120 -0.000000229 20 6 -0.000000829 0.000000027 -0.000000074 21 6 0.000000048 0.000000330 0.000000278 22 6 0.000000478 0.000000072 -0.000000028 23 6 0.000001114 -0.000000398 0.000000164 24 6 0.000000543 -0.000000261 0.000000058 25 6 0.000000218 -0.000000354 0.000000071 26 6 0.000000691 -0.000000598 0.000000032 27 6 0.000000365 -0.000000598 0.000000148 28 6 -0.000000283 -0.000000690 -0.000000116 29 6 -0.000000754 -0.000000384 -0.000000031 30 6 -0.000000500 -0.000000379 -0.000000102 31 6 -0.000000575 -0.000000719 0.000000043 32 1 0.000000923 0.000000671 0.000000075 33 1 -0.000000730 0.000001679 -0.000000161 34 1 0.000000514 -0.000000858 0.000000093 35 1 -0.000001512 -0.000001466 -0.000000132 36 1 -0.000000380 0.000000837 -0.000000092 37 1 0.000001524 -0.000000742 0.000000243 38 1 0.000001237 -0.000000712 0.000000150 39 1 0.000000749 -0.000000874 0.000000133 40 1 -0.000001289 -0.000000303 -0.000000146 41 1 -0.000000795 -0.000000115 -0.000000111 42 1 -0.000000365 0.000001542 -0.000000101 43 1 0.000000584 0.000001657 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000687 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 0.000000049 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= -4.59D-11 DEPred=-2.51D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.49824517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00239 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01315 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -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 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.322642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669555 5.269926 7.278490 2 9 0 -1.115081 8.032236 3.889976 3 9 0 3.891434 9.710669 3.949331 4 8 0 3.114474 5.648247 4.846606 5 1 0 3.310371 5.419889 3.916267 6 7 0 5.280769 7.424235 0.936313 7 7 0 4.419030 6.009500 2.463426 8 7 0 4.982844 7.078426 3.075646 9 7 0 2.048244 7.513491 8.466228 10 7 0 -0.476388 9.384212 15.405886 11 6 0 4.621246 6.267868 1.183416 12 6 0 5.485262 7.908073 2.148358 13 6 0 4.947657 7.189108 4.523464 14 6 0 3.542155 6.942819 5.040571 15 6 0 2.431928 8.038002 4.930423 16 6 0 1.069219 7.566276 4.581821 17 6 0 0.118724 8.445201 4.213991 18 6 0 0.358932 9.865699 4.401147 19 6 0 1.646254 10.254519 4.347280 20 6 0 2.669031 9.406422 4.438411 21 6 0 3.080892 7.565692 6.292470 22 6 0 2.302071 6.892506 7.351522 23 6 0 1.021373 5.485235 8.851886 24 6 0 1.322217 6.728948 9.333538 25 6 0 0.937312 7.281650 10.646634 26 6 0 0.399055 6.469707 11.652121 27 6 0 0.031771 7.005731 12.875799 28 6 0 0.204912 8.373571 13.114537 29 6 0 0.748723 9.193473 12.120306 30 6 0 1.110717 8.647292 10.898911 31 6 0 -0.171929 8.933111 14.382033 32 1 0 4.280337 5.596824 0.408726 33 1 0 5.976185 8.836669 2.397682 34 1 0 0.844806 6.509535 4.642408 35 1 0 -0.460509 10.489178 4.752878 36 1 0 3.714624 8.343853 6.705539 37 1 0 0.453299 4.697136 9.323781 38 1 0 0.274014 5.404838 11.488671 39 1 0 -0.382975 6.370440 13.650128 40 1 0 0.883555 10.252709 12.308004 41 1 0 1.532928 9.275214 10.123507 42 1 0 5.318223 8.173744 4.796100 43 1 0 5.597737 6.424124 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183298 0.000000 3 F 5.978315 5.280707 0.000000 4 O 2.853941 4.948503 4.232262 0.000000 5 H 3.744237 5.139034 4.330072 0.977780 0.000000 6 N 7.609542 7.071117 4.029431 4.810131 4.096339 7 N 5.593874 6.062416 4.023049 2.740787 1.920289 8 N 5.649111 6.225559 2.980471 2.944914 2.500910 9 N 2.566653 5.587289 5.350449 4.209233 5.165102 10 N 9.358791 11.612577 12.265280 11.762233 12.730544 11 C 6.845312 6.583610 4.476136 4.009146 3.147369 12 C 6.916480 6.827385 3.005519 4.243582 3.747894 13 C 4.692481 6.153776 2.793476 2.416450 2.485865 14 C 3.363552 4.919405 2.995630 1.377117 1.907118 15 C 3.709026 3.696463 2.427039 2.486729 2.941885 16 C 3.592444 2.338148 3.600467 2.816384 3.173752 17 C 4.677457 1.340821 3.988082 4.147007 4.407693 18 C 5.578347 2.407404 3.564652 5.057504 5.358295 19 C 5.782621 3.573883 2.344135 4.860323 5.131150 20 C 5.116210 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857554 3.278445 2.401718 3.209902 22 C 1.743036 4.995820 4.695000 2.912522 3.871207 23 C 1.715247 5.972621 7.080014 4.522159 5.440967 24 C 2.544132 6.105026 6.669424 4.951026 5.917197 25 C 3.990940 7.101276 7.712382 6.406900 7.375324 26 C 4.709808 8.061328 9.057236 7.373150 8.331946 27 C 6.084835 9.116687 10.094331 8.707110 9.671470 28 C 6.770320 9.324774 9.968915 9.178868 10.147723 29 C 6.299630 8.518249 8.769776 8.430429 9.386599 30 C 4.982605 7.379542 7.560411 7.045546 8.000746 31 C 8.201848 10.572812 11.223047 10.607316 11.575897 32 H 7.356406 6.867378 5.441585 4.588753 3.643485 33 H 7.422331 7.291098 2.741838 4.934841 4.592063 34 H 3.027503 2.593440 4.473204 2.436166 2.791705 35 H 6.177093 2.685075 4.493459 6.018629 6.373157 36 H 3.736256 5.599156 3.081579 3.328980 4.061161 37 H 2.447567 6.565740 8.114247 5.294484 6.158445 38 H 4.437495 8.159226 9.405720 7.228036 8.158493 39 H 6.783935 9.927643 11.114548 9.500301 10.454301 40 H 7.123337 8.932426 8.899919 9.047129 9.983328 41 H 4.914786 6.885772 6.623641 6.595595 7.520151 42 H 5.282727 6.498346 2.261611 3.352193 3.519842 43 H 4.706716 6.984698 3.837679 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695697 14.242930 13.680449 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203074 14.611034 13 C 3.610250 2.432011 1.452469 4.904814 12.355802 14 C 4.483244 2.877789 2.440268 3.780551 11.381952 15 C 4.944241 3.761577 3.296689 3.595030 10.954721 16 C 5.571989 4.258213 4.221733 4.006232 11.083960 17 C 6.199375 5.243066 5.179148 4.761580 11.246973 18 C 6.495406 5.925321 5.559353 4.991146 11.046893 19 C 5.731919 5.409008 4.778855 4.963926 11.294061 20 C 4.797388 4.301411 3.553931 4.493537 11.409630 21 C 5.792054 4.344412 3.768661 2.407138 9.950659 22 C 7.092975 5.399508 5.050171 1.301007 8.877005 23 C 9.195569 7.254746 7.183068 2.305866 7.771758 24 C 9.309508 7.570092 7.258343 1.376535 6.867228 25 C 10.638434 8.983630 8.586471 2.458066 5.391641 26 C 11.814009 10.040125 9.743593 3.736205 4.832338 27 C 13.049079 11.342752 10.980046 4.875274 3.509521 28 C 13.227800 11.695887 11.193095 5.073892 2.595351 29 C 12.196367 10.810373 10.208188 4.226510 3.511739 30 C 10.869157 9.437176 8.868945 2.842958 4.834746 31 C 14.587529 13.102579 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228302 2.130206 7.348930 14.530962 34 H 5.852314 4.215812 4.461136 4.132528 11.218814 35 H 7.544688 7.008495 6.639008 5.379360 10.710171 36 H 6.048345 4.892945 4.047940 2.562489 9.713030 37 H 10.054410 8.032048 8.076294 3.348298 7.734662 38 H 11.853178 9.949966 9.785345 4.090168 5.634101 39 H 13.958137 12.179155 11.879097 5.838682 3.489159 40 H 12.516034 11.288052 10.588517 4.859945 3.492936 41 H 10.093413 8.813133 8.148629 2.473013 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149499 43 H 4.155089 2.788911 2.084426 5.109003 12.443518 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686848 4.132749 2.686098 1.563381 0.000000 16 C 5.084478 5.053712 3.897171 2.591248 1.483585 17 C 5.847894 5.775385 4.999213 3.828873 2.455606 18 C 6.439371 5.931831 5.313708 4.368638 2.813880 19 C 5.895252 5.007899 4.508552 3.878460 2.422868 20 C 4.925105 3.926901 3.180542 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681557 23 C 8.507469 8.410335 6.087210 4.796355 4.887142 24 C 8.804582 8.387377 6.040891 4.837709 4.725728 25 C 10.205470 9.659035 7.320153 6.190958 5.956594 26 C 11.289882 10.874738 8.486758 7.335906 7.195370 27 C 12.582509 12.067841 9.693351 8.585893 8.363931 28 C 12.895334 12.180142 9.884488 8.852862 8.488341 29 C 11.965416 11.114262 8.908453 7.936710 7.474137 30 C 10.600770 9.810977 7.582528 6.567897 6.143264 31 C 14.292709 13.517297 11.244691 10.247858 9.844502 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061531 4.428815 34 H 5.126843 5.450690 4.160450 2.760789 2.222188 35 H 7.508978 6.985544 6.339664 5.355441 3.795521 36 H 5.968712 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333674 7.032227 5.738468 5.863272 38 H 11.217911 10.984751 8.575586 7.390814 7.389233 39 H 13.433974 13.003509 10.601030 9.479385 9.313308 40 H 12.393779 11.396993 9.300625 8.416597 7.856914 41 H 9.925073 9.005167 6.882782 5.942500 5.413596 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723983 4.034377 3.615486 2.644891 22 C 3.105662 4.125769 4.617399 4.556172 3.865314 23 C 4.750419 5.575504 6.279838 6.589994 6.129376 24 C 4.831557 5.532059 5.924154 6.115343 5.739777 25 C 6.072921 6.588083 6.783652 7.001601 6.786423 26 C 7.186149 7.701100 8.006934 8.321119 8.112626 27 C 8.377385 8.781033 8.950205 9.268053 9.160129 28 C 8.614290 8.901251 8.841568 9.081862 9.078205 29 C 7.718760 7.966595 7.758172 7.896285 7.921139 30 C 6.409052 6.761143 6.653618 6.767115 6.688997 31 C 9.972605 10.183890 10.038406 10.283393 10.352327 32 H 5.621809 6.317619 7.038475 6.644149 5.774747 33 H 5.519300 6.145085 6.051967 4.955757 3.927653 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345906 3.672898 2.713334 37 H 5.576515 6.345856 7.138296 7.554682 7.138185 38 H 7.280711 7.885994 8.374932 8.740819 8.453103 39 H 9.261376 9.674555 9.915185 10.283328 10.167972 40 H 8.182011 8.328571 7.933687 7.997177 8.113853 41 H 5.817713 6.132803 5.871315 5.859751 5.798988 42 H 4.297554 5.239020 5.254833 4.244340 2.943749 43 H 4.685358 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092561 4.721799 3.032784 2.509037 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213375 4.271897 2.796291 29 C 6.484780 5.518029 4.950549 3.764155 2.421228 30 C 5.125500 4.133107 3.767877 2.484989 1.399533 31 C 8.825628 7.727408 6.625280 5.707724 4.232132 32 H 6.319300 7.334490 9.050981 9.470187 10.900881 33 H 5.016719 6.466793 8.799944 8.614406 9.790481 34 H 2.972920 3.099934 4.335905 4.720462 6.054374 35 H 4.843411 5.226935 6.636059 6.188690 6.854086 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288749 4.841712 2.741832 2.737992 2.161346 39 H 8.219619 6.866911 5.077293 4.655015 3.405061 40 H 6.945142 6.153850 5.890039 4.632145 3.404443 41 H 4.471633 3.735342 4.030217 2.674308 2.145395 42 H 2.759439 4.155590 6.491564 6.216417 7.363217 43 H 3.069492 4.100687 6.082479 6.126099 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246254 13.629271 12.750267 11.375229 33 H 11.061263 12.185209 12.180846 11.044596 9.796914 34 H 7.023985 8.288303 8.698337 7.945547 6.616989 35 H 8.030850 8.852038 8.650775 7.577604 6.605680 36 H 6.242924 7.309315 7.307134 6.232024 4.945379 37 H 2.926794 4.257245 5.286559 5.303290 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608542 9.725861 9.766385 8.692767 7.427763 43 H 8.476798 9.696869 9.971562 9.082868 7.770770 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469717 4.162744 0.000000 34 H 10.088001 5.528108 6.065096 0.000000 35 H 9.758342 8.079752 7.050444 4.189702 0.000000 36 H 8.624446 6.893189 4.890313 3.982095 5.083997 37 H 6.627240 9.743401 9.777978 5.035209 7.434779 38 H 4.584661 11.783577 11.266690 6.958267 8.471183 39 H 2.673483 14.059861 13.158220 9.092075 9.804645 40 H 2.675253 13.221506 11.231853 8.530781 7.677392 41 H 4.599849 10.745035 8.923185 6.177778 5.855865 42 H 11.072873 5.192954 2.573867 4.775424 6.225500 43 H 11.332239 4.806732 3.537305 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584373 2.284674 0.000000 39 H 8.301325 4.713447 2.456810 0.000000 40 H 6.560967 6.321005 4.954261 4.298536 0.000000 41 H 4.160497 4.771160 4.292826 4.954337 2.479760 42 H 2.499286 7.500279 8.826177 10.684072 8.967557 43 H 3.207751 6.965524 8.488033 10.552074 9.535314 41 42 43 41 H 0.000000 42 H 6.627441 0.000000 43 H 7.165651 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237901 0.0641718 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894011222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553176017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000001 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2456 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1802 1309. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001177 -0.000000233 0.000000200 2 9 -0.000000348 -0.000001907 0.000000005 3 9 -0.000001215 0.000000663 -0.000000157 4 8 0.000000937 0.000000352 0.000000020 5 1 0.000001067 0.000000391 0.000000194 6 7 0.000000034 0.000001253 -0.000000132 7 7 0.000000797 0.000000908 0.000000077 8 7 0.000000242 0.000001203 -0.000000042 9 7 0.000000072 0.000000099 0.000000078 10 7 -0.000000771 -0.000000820 -0.000000084 11 6 0.000000516 0.000000835 0.000000089 12 6 -0.000000306 0.000001427 0.000000036 13 6 0.000000140 0.000001287 -0.000000035 14 6 0.000000301 0.000000773 0.000000018 15 6 -0.000000330 -0.000000042 -0.000000159 16 6 0.000000046 -0.000000691 0.000000028 17 6 -0.000000434 -0.000001318 0.000000023 18 6 -0.000001217 -0.000001052 -0.000000163 19 6 -0.000001354 -0.000000432 -0.000000174 20 6 -0.000000942 0.000000030 -0.000000067 21 6 0.000000018 0.000000456 0.000000056 22 6 0.000000430 0.000000058 -0.000000064 23 6 0.000001129 -0.000000464 0.000000166 24 6 0.000000422 -0.000000326 0.000000104 25 6 0.000000210 -0.000000407 0.000000040 26 6 0.000000656 -0.000000609 0.000000044 27 6 0.000000361 -0.000000809 0.000000050 28 6 -0.000000286 -0.000000625 -0.000000059 29 6 -0.000000680 -0.000000319 -0.000000122 30 6 -0.000000459 -0.000000333 -0.000000078 31 6 -0.000000612 -0.000000654 0.000000096 32 1 0.000000942 0.000000660 0.000000084 33 1 -0.000000732 0.000001676 -0.000000159 34 1 0.000000520 -0.000000799 0.000000080 35 1 -0.000001551 -0.000001485 -0.000000112 36 1 -0.000000410 0.000000762 -0.000000079 37 1 0.000001556 -0.000000697 0.000000212 38 1 0.000001182 -0.000000647 0.000000166 39 1 0.000000702 -0.000000868 0.000000130 40 1 -0.000001246 -0.000000303 -0.000000121 41 1 -0.000000776 -0.000000116 -0.000000083 42 1 -0.000000353 0.000001458 -0.000000105 43 1 0.000000565 0.000001661 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000051 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= 3.82D-11 DEPred=-2.32D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.82171549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 -0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 -0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 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A44 2.19205 0.00000 0.00000 -0.00000 -0.00000 2.19204 A45 2.03087 -0.00000 0.00000 0.00000 0.00000 2.03087 A46 2.13825 -0.00000 0.00000 -0.00000 -0.00000 2.13825 A47 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A48 1.94102 -0.00000 0.00000 -0.00000 -0.00000 1.94102 A49 1.99262 -0.00000 0.00000 -0.00000 -0.00000 1.99262 A50 2.19643 0.00000 0.00000 -0.00000 -0.00000 2.19643 A51 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A52 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A53 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10360 A54 2.24668 -0.00000 0.00000 0.00000 0.00000 2.24668 A55 1.99604 -0.00000 0.00000 -0.00000 -0.00000 1.99604 A56 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A57 2.21024 0.00000 0.00000 0.00000 0.00000 2.21024 A58 2.12013 -0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A60 2.07612 0.00000 0.00000 -0.00000 -0.00000 2.07612 A61 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A62 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A63 2.07418 -0.00000 0.00000 -0.00000 -0.00000 2.07418 A64 2.08987 -0.00000 0.00000 0.00000 0.00000 2.08987 A65 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A66 2.09247 -0.00000 0.00000 0.00000 0.00000 2.09247 A67 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A68 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A69 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A70 2.09084 -0.00000 0.00000 0.00000 0.00000 2.09084 A71 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A72 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A73 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A76 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.00923 0.00000 0.00000 0.00000 0.00000 0.00923 D2 3.13708 0.00000 0.00000 0.00000 0.00000 3.13708 D3 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D4 3.12032 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0.00000 -2.58644 D41 2.45280 0.00000 0.00000 0.00001 0.00001 2.45280 D42 -0.09448 0.00000 0.00000 0.00000 0.00000 -0.09448 D43 0.07567 -0.00000 0.00000 -0.00000 -0.00000 0.07567 D44 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 D45 -2.38681 -0.00000 0.00000 -0.00000 -0.00000 -2.38681 D46 0.20245 -0.00000 0.00000 -0.00000 -0.00000 0.20244 D47 -2.91672 0.00000 0.00000 -0.00001 -0.00001 -2.91674 D48 0.24201 0.00000 0.00000 -0.00001 -0.00001 0.24200 D49 -0.29673 -0.00000 0.00000 -0.00001 -0.00001 -0.29674 D50 2.86200 -0.00000 0.00000 -0.00001 -0.00001 2.86199 D51 2.25250 -0.00000 0.00000 -0.00001 -0.00001 2.25249 D52 -0.87196 -0.00000 0.00000 -0.00001 -0.00001 -0.87197 D53 0.09777 0.00000 0.00000 0.00001 0.00001 0.09778 D54 3.10833 0.00000 0.00000 0.00001 0.00001 3.10834 D55 -2.47553 0.00000 0.00000 0.00001 0.00001 -2.47552 D56 0.53504 0.00000 0.00000 0.00001 0.00001 0.53504 D57 1.26485 -0.00000 0.00000 0.00002 0.00002 1.26487 D58 -2.00777 -0.00000 0.00000 0.00001 0.00001 -2.00776 D59 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0.00000 -0.00001 -0.00001 1.24046 D78 -1.91560 -0.00000 0.00000 -0.00001 -0.00001 -1.91561 D79 -2.70081 -0.00000 0.00000 -0.00001 -0.00001 -2.70082 D80 0.42630 -0.00000 0.00000 -0.00001 -0.00001 0.42630 D81 0.00954 0.00000 0.00000 -0.00000 -0.00000 0.00953 D82 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D83 -3.11980 -0.00000 0.00000 -0.00001 -0.00001 -3.11980 D84 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D85 -2.95307 -0.00000 0.00000 -0.00005 -0.00005 -2.95312 D86 0.18924 -0.00000 0.00000 -0.00005 -0.00005 0.18920 D87 0.20000 -0.00000 0.00000 -0.00005 -0.00005 0.19995 D88 -2.94087 -0.00000 0.00000 -0.00005 -0.00005 -2.94093 D89 -3.13175 0.00000 0.00000 -0.00000 -0.00000 -3.13176 D90 0.02305 -0.00000 0.00000 -0.00001 -0.00001 0.02304 D91 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11926 -0.00000 0.00000 -0.00001 -0.00001 -3.11927 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.427752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669555 5.269932 7.278484 2 9 0 -1.115097 8.032212 3.889992 3 9 0 3.891404 9.710677 3.949302 4 8 0 3.114485 5.648251 4.846608 5 1 0 3.310393 5.419888 3.916272 6 7 0 5.280781 7.424226 0.936312 7 7 0 4.419060 6.009491 2.463436 8 7 0 4.982851 7.078433 3.075648 9 7 0 2.048241 7.513495 8.466225 10 7 0 -0.476367 9.384208 15.405893 11 6 0 4.621278 6.267848 1.183424 12 6 0 5.485259 7.908079 2.148354 13 6 0 4.947655 7.189128 4.523465 14 6 0 3.542154 6.942828 5.040568 15 6 0 2.431920 8.038002 4.930416 16 6 0 1.069212 7.566267 4.581820 17 6 0 0.118707 8.445184 4.214000 18 6 0 0.358906 9.865685 4.401157 19 6 0 1.646226 10.254511 4.347280 20 6 0 2.669010 9.406423 4.438400 21 6 0 3.080886 7.565702 6.292465 22 6 0 2.302068 6.892513 7.351518 23 6 0 1.021373 5.485238 8.851880 24 6 0 1.322215 6.728951 9.333534 25 6 0 0.937312 7.281651 10.646631 26 6 0 0.399003 6.469718 11.652099 27 6 0 0.031724 7.005741 12.875779 28 6 0 0.204923 8.373570 13.114539 29 6 0 0.748784 9.193462 12.120329 30 6 0 1.110772 8.647283 10.898931 31 6 0 -0.171913 8.933109 14.382038 32 1 0 4.280385 5.596791 0.408739 33 1 0 5.976164 8.836687 2.397671 34 1 0 0.844809 6.509524 4.642405 35 1 0 -0.460536 10.489157 4.752897 36 1 0 3.714613 8.343867 6.705534 37 1 0 0.453303 4.697135 9.323774 38 1 0 0.273912 5.404858 11.488632 39 1 0 -0.383064 6.370457 13.650092 40 1 0 0.883661 10.252690 12.308043 41 1 0 1.533021 9.275198 10.123542 42 1 0 5.318209 8.173770 4.796093 43 1 0 5.597743 6.424156 4.956781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183276 0.000000 3 F 5.978318 5.280703 0.000000 4 O 2.853939 4.948509 4.232265 0.000000 5 H 3.744236 5.139055 4.330074 0.977780 0.000000 6 N 7.609538 7.071147 4.029433 4.810128 4.096335 7 N 5.593873 6.062455 4.023058 2.740788 1.920288 8 N 5.649110 6.225578 2.980476 2.944913 2.500908 9 N 2.566653 5.587278 5.350463 4.209232 5.165103 10 N 9.358794 11.612572 12.265296 11.762232 12.730544 11 C 6.845310 6.583653 4.476144 4.009145 3.147367 12 C 6.916477 6.827401 3.005519 4.243579 3.747889 13 C 4.692481 6.153783 2.793482 2.416451 2.485864 14 C 3.363551 4.919407 2.995635 1.377116 1.907118 15 C 3.709021 3.696464 2.427039 2.486730 2.941891 16 C 3.592431 2.338148 3.600465 2.816387 3.173766 17 C 4.677437 1.340821 3.988080 4.147012 4.407711 18 C 5.578329 2.407405 3.564652 5.057507 5.358311 19 C 5.782606 3.573882 2.344135 4.860323 5.131160 20 C 5.116204 4.063087 1.351309 3.806434 4.071419 21 C 2.869608 4.857548 3.278456 2.401718 3.209904 22 C 1.743036 4.995807 4.695009 2.912521 3.871208 23 C 1.715247 5.972596 7.080021 4.522157 5.440966 24 C 2.544133 6.105008 6.669436 4.951025 5.917197 25 C 3.990941 7.101260 7.712396 6.406899 7.375324 26 C 4.709809 8.061277 9.057250 7.373152 8.331948 27 C 6.084836 9.116644 10.094345 8.707111 9.671471 28 C 6.770322 9.324765 9.968931 9.178867 10.147724 29 C 6.299632 8.518274 8.769792 8.430426 9.386599 30 C 4.982607 7.379568 7.560428 7.045542 8.000745 31 C 8.201850 10.572806 11.223063 10.607315 11.575898 32 H 7.356403 6.867433 5.441595 4.588753 3.643483 33 H 7.422328 7.291103 2.741831 4.934837 4.592058 34 H 3.027492 2.593440 4.473200 2.436169 2.791716 35 H 6.177069 2.685077 4.493459 6.018631 6.373173 36 H 3.736256 5.599151 3.081597 3.328979 4.061161 37 H 2.447565 6.565714 8.114253 5.294481 6.158442 38 H 4.437496 8.159146 9.405734 7.228041 8.158497 39 H 6.783936 9.927580 11.114561 9.500303 10.454303 40 H 7.123339 8.932476 8.899936 9.047124 9.983327 41 H 4.914788 6.885832 6.623658 6.595589 7.520150 42 H 5.282728 6.498345 2.261617 3.352193 3.519841 43 H 4.706718 6.984704 3.837685 2.603985 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626936 6.153011 0.000000 10 N 15.695701 14.242932 13.680446 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823768 15.426481 12 C 1.320973 2.200158 1.341864 7.203075 14.611033 13 C 3.610250 2.432011 1.452469 4.904811 12.355793 14 C 4.483244 2.877793 2.440268 3.780550 11.381951 15 C 4.944248 3.761592 3.296694 3.595033 10.954726 16 C 5.572003 4.258237 4.221743 4.006230 11.083964 17 C 6.199403 5.243101 5.179165 4.761571 11.246970 18 C 6.495438 5.925356 5.559372 4.991134 11.046887 19 C 5.731946 5.409036 4.778869 4.963919 11.294058 20 C 4.797402 4.301431 3.553941 4.493540 11.409636 21 C 5.792056 4.344417 3.768662 2.407138 9.950658 22 C 7.092976 5.399511 5.050171 1.301007 8.877004 23 C 9.195566 7.254746 7.183067 2.305865 7.771761 24 C 9.309510 7.570093 7.258343 1.376535 6.867229 25 C 10.638437 8.983632 8.586471 2.458066 5.391642 26 C 11.814014 10.040130 9.743599 3.736209 4.832338 27 C 13.049084 11.342756 10.980051 4.875277 3.509521 28 C 13.227804 11.695889 11.193093 5.073892 2.595351 29 C 12.196369 10.810373 10.208180 4.226506 3.511739 30 C 10.869158 9.437176 8.868937 2.842953 4.834747 31 C 14.587533 13.102581 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130675 8.577838 16.182887 33 H 2.148062 3.228302 2.130206 7.348929 14.530959 34 H 5.852320 4.215828 4.461141 4.132530 11.218823 35 H 7.544722 7.008530 6.639026 5.379342 10.710158 36 H 6.048350 4.892949 4.047941 2.562488 9.713026 37 H 10.054406 8.032045 8.076291 3.348298 7.734669 38 H 11.853186 9.949974 9.785360 4.090176 5.634100 39 H 13.958143 12.179161 11.879105 5.838686 3.489159 40 H 12.516035 11.288050 10.588503 4.859938 3.492937 41 H 10.093413 8.813131 8.148614 2.473003 5.652677 42 H 3.932064 3.306640 2.066921 4.959690 12.149491 43 H 4.155090 2.788908 2.084426 5.108994 12.443499 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061732 3.615559 1.517726 0.000000 15 C 4.686863 4.132750 2.686097 1.563381 0.000000 16 C 5.084502 5.053718 3.897173 2.591248 1.483586 17 C 5.847934 5.775401 4.999218 3.828874 2.455606 18 C 6.439414 5.931849 5.313712 4.368639 2.813881 19 C 5.895286 5.007913 4.508553 3.878459 2.422865 20 C 4.925127 3.926908 3.180544 2.682217 1.473387 21 C 5.491769 4.803320 2.599230 1.472408 1.580949 22 C 6.619239 6.183607 3.883940 2.623134 2.681556 23 C 8.507468 8.410333 6.087209 4.796353 4.887139 24 C 8.804585 8.387377 6.040889 4.837709 4.725728 25 C 10.205474 9.659035 7.320149 6.190957 5.956596 26 C 11.289886 10.874744 8.486767 7.335910 7.195366 27 C 12.582514 12.067846 9.693356 8.585896 8.363928 28 C 12.895339 12.180142 9.884481 8.852861 8.488345 29 C 11.965421 11.114256 8.908435 7.936705 7.474147 30 C 10.600775 9.810971 7.582509 6.567892 6.143275 31 C 14.292715 13.517296 11.244683 10.247857 9.844507 32 H 1.080122 3.133693 4.462259 4.879615 5.460943 33 H 3.147863 1.079564 2.879458 4.061528 4.428810 34 H 5.126858 5.450690 4.160451 2.760789 2.222188 35 H 7.509022 6.985562 6.339665 5.355439 3.795520 36 H 5.968718 4.908461 2.759573 2.182834 2.211311 37 H 9.279249 9.333670 7.032225 5.738466 5.863268 38 H 11.217917 10.984764 8.575608 7.390824 7.389225 39 H 13.433978 13.003518 10.601042 9.479390 9.313302 40 H 12.393784 11.396982 9.300598 8.416589 7.856929 41 H 9.925079 9.005155 6.882752 5.942490 5.413615 42 H 4.143625 2.666275 1.086811 2.174709 2.892601 43 H 3.900787 3.178355 1.093416 2.121670 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442560 2.734663 2.355608 1.331782 0.000000 21 C 2.640670 3.723977 4.034369 3.615479 2.644892 22 C 3.105656 4.125757 4.617386 4.556162 3.865313 23 C 4.750408 5.575483 6.279817 6.589980 6.129373 24 C 4.831551 5.532044 5.924137 6.115332 5.739778 25 C 6.072918 6.588070 6.783637 7.001592 6.786426 26 C 7.186128 7.701061 8.006894 8.321094 8.112621 27 C 8.377369 8.781000 8.950169 9.268032 9.160126 28 C 8.614292 8.901245 8.841558 9.081858 9.078210 29 C 7.718779 7.966614 7.758189 7.896298 7.921152 30 C 6.409072 6.761163 6.653636 6.767128 6.689010 31 C 9.972608 10.183885 10.038398 10.283389 10.352333 32 H 5.621840 6.317668 7.038527 6.644190 5.774773 33 H 5.519298 6.145089 6.051973 4.955761 3.927651 34 H 1.082004 2.111288 3.399723 3.841133 3.429483 35 H 3.303435 2.191747 1.088082 2.158246 3.326451 36 H 3.480369 4.375904 4.345900 3.672893 2.713338 37 H 5.576503 6.345835 7.138275 7.554667 7.138181 38 H 7.280675 7.885933 8.374873 8.740784 8.453094 39 H 9.261350 9.674507 9.915136 10.283297 10.167965 40 H 8.182042 8.328611 7.933724 7.997203 8.113872 41 H 5.817752 6.132853 5.871363 5.859784 5.799011 42 H 4.297552 5.239019 5.254830 4.244335 2.943745 43 H 4.685361 5.886944 6.292714 5.536930 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276742 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484775 5.518027 4.950554 3.764155 2.421228 30 C 5.125495 4.133103 3.767882 2.484989 1.399533 31 C 8.825627 7.727407 6.625284 5.707725 4.232133 32 H 6.319307 7.334494 9.050980 9.470191 10.900887 33 H 5.016717 6.466791 8.799942 8.614405 9.790481 34 H 2.972920 3.099932 4.335899 4.720462 6.054377 35 H 4.843400 5.226916 6.636032 6.188665 6.854062 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288760 4.841720 2.741827 2.737994 2.161346 39 H 8.219625 6.866914 5.077291 4.655015 3.405061 40 H 6.945134 6.153845 5.890044 4.632145 3.404444 41 H 4.471623 3.735336 4.030223 2.674308 2.145395 42 H 2.759437 4.155589 6.491565 6.216417 7.363215 43 H 3.069486 4.100682 6.082477 6.126092 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408537 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926453 13.246258 13.629279 12.750278 11.375239 33 H 11.061270 12.185215 12.180844 11.044585 9.796904 34 H 7.023969 8.288292 8.698344 7.945571 6.617014 35 H 8.030796 8.851989 8.650757 7.577620 6.605697 36 H 6.242933 7.309321 7.307131 6.232011 4.945364 37 H 2.926789 4.257244 5.286564 5.303299 4.303144 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608554 9.725870 9.766379 8.692747 7.427743 43 H 8.476807 9.696873 9.971547 9.082834 7.770736 31 32 33 34 35 31 C 0.000000 32 H 15.040181 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088010 5.528127 6.065090 0.000000 35 H 9.758326 8.079808 7.050450 4.189703 0.000000 36 H 8.624442 6.893196 4.890313 3.982096 5.083986 37 H 6.627246 9.743397 9.777974 5.035201 7.434752 38 H 4.584661 11.783577 11.266707 6.958235 8.471106 39 H 2.673483 14.059863 13.158230 9.092054 9.804579 40 H 2.675254 13.221519 11.231835 8.530816 7.677435 41 H 4.599849 10.745049 8.923165 6.177820 5.855919 42 H 11.072866 5.192955 2.573867 4.775421 6.225494 43 H 11.332221 4.806729 3.537308 4.764084 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584393 2.284658 0.000000 39 H 8.301336 4.713442 2.456809 0.000000 40 H 6.560945 6.321016 4.954261 4.298536 0.000000 41 H 4.160468 4.771171 4.292827 4.954337 2.479759 42 H 2.499283 7.500280 8.826204 10.684088 8.967526 43 H 3.207742 6.965522 8.488063 10.552089 9.535266 41 42 43 41 H 0.000000 42 H 6.627405 0.000000 43 H 7.165600 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9891042261 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9550207260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000023 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3236 1114. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001138 -0.000000266 0.000000229 2 9 -0.000000209 -0.000001926 0.000000080 3 9 -0.000001061 0.000000602 -0.000000149 4 8 0.000000806 0.000000259 -0.000000042 5 1 0.000001041 0.000000371 0.000000089 6 7 0.000000255 0.000001114 0.000000008 7 7 0.000000744 0.000000673 0.000000183 8 7 0.000000262 0.000001166 -0.000000226 9 7 -0.000000082 0.000000067 0.000000076 10 7 -0.000000795 -0.000000784 -0.000000088 11 6 0.000000294 0.000001117 0.000000126 12 6 -0.000000316 0.000001581 -0.000000064 13 6 0.000000132 0.000001171 -0.000000039 14 6 0.000000679 0.000001180 0.000000033 15 6 -0.000000760 -0.000000423 -0.000000159 16 6 0.000000012 -0.000000659 -0.000000159 17 6 -0.000000550 -0.000001027 -0.000000156 18 6 -0.000001285 -0.000001524 -0.000000047 19 6 -0.000001422 -0.000000040 -0.000000248 20 6 -0.000000772 0.000000056 -0.000000073 21 6 -0.000000046 0.000000331 0.000000417 22 6 0.000000605 0.000000009 -0.000000012 23 6 0.000001106 -0.000000404 0.000000201 24 6 0.000000573 -0.000000229 0.000000034 25 6 0.000000233 -0.000000344 0.000000050 26 6 0.000000686 -0.000000595 0.000000046 27 6 0.000000370 -0.000000589 0.000000170 28 6 -0.000000294 -0.000000679 -0.000000110 29 6 -0.000000768 -0.000000397 -0.000000050 30 6 -0.000000507 -0.000000371 -0.000000103 31 6 -0.000000553 -0.000000751 0.000000014 32 1 0.000000937 0.000000664 0.000000090 33 1 -0.000000724 0.000001672 -0.000000177 34 1 0.000000505 -0.000000866 0.000000118 35 1 -0.000001500 -0.000001451 -0.000000127 36 1 -0.000000372 0.000000865 -0.000000091 37 1 0.000001507 -0.000000749 0.000000251 38 1 0.000001256 -0.000000729 0.000000144 39 1 0.000000766 -0.000000871 0.000000133 40 1 -0.000001304 -0.000000305 -0.000000150 41 1 -0.000000810 -0.000000118 -0.000000105 42 1 -0.000000373 0.000001549 -0.000000115 43 1 0.000000595 0.000001649 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000085 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= 2.50D-11 DEPred=-2.43D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.16711009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 -0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51670 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00239 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01315 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A26 2.03320 0.00000 0.00000 -0.00000 -0.00000 2.03320 A27 2.16502 -0.00000 0.00000 -0.00000 -0.00000 2.16502 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07657 0.00000 0.00000 0.00000 0.00000 2.07658 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A32 2.08046 0.00000 0.00000 0.00000 0.00000 2.08046 A33 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A34 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A35 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 0.00000 0.00000 -0.00000 -0.00000 2.07897 A37 2.02137 0.00000 0.00000 0.00000 0.00000 2.02138 A38 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 -0.00000 2.17457 A40 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A41 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 A42 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A43 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A44 2.19204 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2.10078 A63 2.07418 0.00000 0.00000 0.00000 0.00000 2.07418 A64 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A65 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A66 2.09247 0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A69 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 0.00000 0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A74 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A75 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A76 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.00923 -0.00000 0.00000 -0.00000 -0.00000 0.00923 D2 3.13708 -0.00000 0.00000 -0.00000 -0.00000 3.13708 D3 -0.01017 0.00000 0.00000 0.00000 0.00000 -0.01017 D4 3.12033 0.00000 0.00000 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1.20930 D23 2.26472 0.00000 0.00000 0.00001 0.00001 2.26473 D24 0.11660 0.00000 0.00000 0.00001 0.00001 0.11660 D25 -1.95786 0.00000 0.00000 0.00001 0.00001 -1.95785 D26 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D27 -3.13427 0.00000 0.00000 0.00000 0.00000 -3.13427 D28 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D29 -3.13412 -0.00000 0.00000 0.00000 0.00000 -3.13412 D30 1.16318 -0.00000 0.00000 0.00001 0.00001 1.16318 D31 -1.34206 0.00000 0.00000 0.00001 0.00001 -1.34205 D32 -2.64666 0.00000 0.00000 0.00001 0.00001 -2.64665 D33 -3.01364 -0.00000 0.00000 0.00001 0.00001 -3.01364 D34 0.76430 0.00000 0.00000 0.00001 0.00001 0.76431 D35 -0.54029 -0.00000 0.00000 0.00001 0.00001 -0.54029 D36 -0.91367 -0.00000 0.00000 0.00001 0.00001 -0.91367 D37 2.86428 0.00000 0.00000 0.00001 0.00001 2.86429 D38 1.55968 0.00000 0.00000 0.00001 0.00001 1.55969 D39 -0.03916 -0.00000 0.00000 -0.00000 -0.00000 -0.03917 D40 -2.58644 0.00000 0.00000 -0.00000 -0.00000 -2.58644 D41 2.45280 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-0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.838730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669551 5.269927 7.278489 2 9 0 -1.115082 8.032227 3.889970 3 9 0 3.891430 9.710670 3.949331 4 8 0 3.114476 5.648247 4.846606 5 1 0 3.310374 5.419890 3.916268 6 7 0 5.280772 7.424238 0.936315 7 7 0 4.419034 6.009502 2.463428 8 7 0 4.982845 7.078429 3.075647 9 7 0 2.048242 7.513491 8.466228 10 7 0 -0.476379 9.384212 15.405889 11 6 0 4.621250 6.267869 1.183418 12 6 0 5.485263 7.908076 2.148359 13 6 0 4.947656 7.189111 4.523466 14 6 0 3.542155 6.942820 5.040571 15 6 0 2.431926 8.038000 4.930421 16 6 0 1.069218 7.566272 4.581817 17 6 0 0.118722 8.445194 4.213986 18 6 0 0.358927 9.865693 4.401143 19 6 0 1.646249 10.254516 4.347277 20 6 0 2.669027 9.406421 4.438410 21 6 0 3.080889 7.565693 6.292469 22 6 0 2.302069 6.892506 7.351522 23 6 0 1.021369 5.485236 8.851886 24 6 0 1.322215 6.728948 9.333538 25 6 0 0.937312 7.281650 10.646635 26 6 0 0.399045 6.469710 11.652118 27 6 0 0.031763 7.005734 12.875797 28 6 0 0.204917 8.373571 13.114539 29 6 0 0.748737 9.193471 12.120312 30 6 0 1.110729 8.647290 10.898916 31 6 0 -0.171922 8.933112 14.382036 32 1 0 4.280344 5.596825 0.408727 33 1 0 5.976183 8.836674 2.397684 34 1 0 0.844807 6.509530 4.642403 35 1 0 -0.460515 10.489170 4.752873 36 1 0 3.714618 8.343856 6.705539 37 1 0 0.453295 4.697137 9.323780 38 1 0 0.273993 5.404842 11.488665 39 1 0 -0.382991 6.370444 13.650123 40 1 0 0.883579 10.252705 12.308013 41 1 0 1.532948 9.275211 10.123515 42 1 0 5.318221 8.173748 4.796101 43 1 0 5.597738 6.424129 4.956772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183295 0.000000 3 F 5.978314 5.280707 0.000000 4 O 2.853943 4.948503 4.232262 0.000000 5 H 3.744239 5.139033 4.330071 0.977780 0.000000 6 N 7.609544 7.071117 4.029431 4.810132 4.096340 7 N 5.593876 6.062415 4.023049 2.740787 1.920289 8 N 5.649113 6.225558 2.980471 2.944914 2.500911 9 N 2.566653 5.587294 5.350448 4.209234 5.165102 10 N 9.358792 11.612589 12.265278 11.762233 12.730544 11 C 6.845314 6.583608 4.476136 4.009146 3.147370 12 C 6.916482 6.827384 3.005520 4.243582 3.747894 13 C 4.692483 6.153776 2.793475 2.416450 2.485866 14 C 3.363554 4.919405 2.995629 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486729 2.941884 16 C 3.592443 2.338147 3.600467 2.816383 3.173751 17 C 4.677454 1.340821 3.988082 4.147007 4.407692 18 C 5.578344 2.407405 3.564652 5.057503 5.358294 19 C 5.782618 3.573884 2.344135 4.860322 5.131149 20 C 5.116208 4.063087 1.351309 3.806431 4.071411 21 C 2.869608 4.857554 3.278445 2.401718 3.209902 22 C 1.743036 4.995821 4.695000 2.912522 3.871208 23 C 1.715247 5.972621 7.080013 4.522160 5.440969 24 C 2.544132 6.105030 6.669424 4.951027 5.917198 25 C 3.990940 7.101282 7.712381 6.406901 7.375325 26 C 4.709808 8.061327 9.057235 7.373151 8.331948 27 C 6.084835 9.116690 10.094330 8.707111 9.671471 28 C 6.770320 9.324784 9.968914 9.178869 10.147724 29 C 6.299630 8.518266 8.769774 8.430429 9.386599 30 C 4.982605 7.379558 7.560410 7.045546 8.000746 31 C 8.201848 10.572823 11.223046 10.607316 11.575898 32 H 7.356408 6.867377 5.441586 4.588754 3.643486 33 H 7.422333 7.291097 2.741838 4.934841 4.592063 34 H 3.027502 2.593440 4.473204 2.436166 2.791704 35 H 6.177088 2.685075 4.493459 6.018628 6.373156 36 H 3.736257 5.599156 3.081578 3.328980 4.061161 37 H 2.447566 6.565740 8.114246 5.294486 6.158447 38 H 4.437495 8.159219 9.405720 7.228038 8.158495 39 H 6.783936 9.927642 11.114547 9.500303 10.454303 40 H 7.123338 8.932448 8.899917 9.047128 9.983328 41 H 4.914786 6.885794 6.623640 6.595594 7.520150 42 H 5.282728 6.498345 2.261610 3.352193 3.519842 43 H 4.706719 6.984698 3.837678 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695696 14.242930 13.680447 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203074 14.611032 13 C 3.610250 2.432011 1.452469 4.904814 12.355799 14 C 4.483244 2.877789 2.440267 3.780551 11.381952 15 C 4.944241 3.761576 3.296688 3.595032 10.954723 16 C 5.571988 4.258212 4.221731 4.006236 11.083967 17 C 6.199375 5.243065 5.179147 4.761584 11.246982 18 C 6.495406 5.925320 5.559353 4.991148 11.046900 19 C 5.731920 5.409008 4.778854 4.963928 11.294064 20 C 4.797388 4.301411 3.553931 4.493538 11.409631 21 C 5.792054 4.344413 3.768661 2.407137 9.950658 22 C 7.092975 5.399509 5.050171 1.301007 8.877005 23 C 9.195570 7.254748 7.183069 2.305866 7.771758 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983631 8.586471 2.458066 5.391641 26 C 11.814010 10.040126 9.743594 3.736205 4.832338 27 C 13.049080 11.342753 10.980047 4.875275 3.509521 28 C 13.227800 11.695887 11.193093 5.073892 2.595351 29 C 12.196366 10.810372 10.208185 4.226509 3.511739 30 C 10.869156 9.437175 8.868943 2.842957 4.834747 31 C 14.587529 13.102579 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228302 2.130206 7.348929 14.530959 34 H 5.852313 4.215810 4.461135 4.132533 11.218822 35 H 7.544688 7.008494 6.639007 5.379362 10.710179 36 H 6.048346 4.892945 4.047940 2.562488 9.713027 37 H 10.054412 8.032049 8.076295 3.348298 7.734664 38 H 11.853181 9.949969 9.785349 4.090169 5.634101 39 H 13.958138 12.179157 11.879098 5.838683 3.489160 40 H 12.516032 11.288050 10.588512 4.859943 3.492936 41 H 10.093411 8.813131 8.148624 2.473011 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149495 43 H 4.155089 2.788911 2.084426 5.109003 12.443514 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686848 4.132749 2.686098 1.563381 0.000000 16 C 5.084477 5.053711 3.897171 2.591248 1.483585 17 C 5.847893 5.775385 4.999213 3.828872 2.455606 18 C 6.439371 5.931831 5.313708 4.368637 2.813880 19 C 5.895252 5.007898 4.508552 3.878459 2.422868 20 C 4.925105 3.926901 3.180542 2.682215 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619236 6.183607 3.883942 2.623135 2.681557 23 C 8.507471 8.410336 6.087211 4.796356 4.887142 24 C 8.804583 8.387377 6.040891 4.837710 4.725729 25 C 10.205471 9.659034 7.320152 6.190958 5.956596 26 C 11.289883 10.874739 8.486760 7.335907 7.195371 27 C 12.582511 12.067841 9.693352 8.585893 8.363932 28 C 12.895334 12.180141 9.884486 8.852862 8.488343 29 C 11.965416 11.114259 8.908448 7.936709 7.474140 30 C 10.600770 9.810974 7.582523 6.567896 6.143267 31 C 14.292709 13.517295 11.244689 10.247858 9.844505 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126842 5.450689 4.160450 2.760790 2.222188 35 H 7.508977 6.985543 6.339664 5.355440 3.795520 36 H 5.968712 4.908459 2.759576 2.182834 2.211310 37 H 9.279254 9.333675 7.032228 5.738469 5.863271 38 H 11.217914 10.984754 8.575590 7.390816 7.389233 39 H 13.433976 13.003510 10.601033 9.479386 9.313308 40 H 12.393778 11.396988 9.300619 8.416595 7.856918 41 H 9.925072 9.005162 6.882775 5.942497 5.413601 42 H 4.143624 2.666274 1.086811 2.174709 2.892606 43 H 3.900788 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034376 3.615485 2.644891 22 C 3.105664 4.125770 4.617399 4.556171 3.865314 23 C 4.750420 5.575504 6.279836 6.589993 6.129375 24 C 4.831560 5.532062 5.924155 6.115343 5.739777 25 C 6.072926 6.588087 6.783655 7.001602 6.786424 26 C 7.186150 7.701100 8.006932 8.321117 8.112625 27 C 8.377387 8.781035 8.950204 9.268053 9.160129 28 C 8.614296 8.901259 8.841573 9.081865 9.078207 29 C 7.718769 7.966607 7.758183 7.896292 7.921142 30 C 6.409061 6.761155 6.653628 6.767121 6.689000 31 C 9.972611 10.183898 10.038413 10.283396 10.352329 32 H 5.621808 6.317619 7.038475 6.644149 5.774747 33 H 5.519299 6.145084 6.051967 4.955757 3.927653 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345905 3.672897 2.713334 37 H 5.576515 6.345855 7.138293 7.554680 7.138184 38 H 7.280708 7.885988 8.374925 8.740815 8.453101 39 H 9.261377 9.674554 9.915182 10.283325 10.167971 40 H 8.182023 8.328588 7.933702 7.997186 8.113857 41 H 5.817726 6.132821 5.871331 5.859761 5.798992 42 H 4.297554 5.239020 5.254833 4.244340 2.943748 43 H 4.685358 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092561 4.721799 3.032784 2.509037 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309038 5.213376 4.271897 2.796291 29 C 6.484778 5.518029 4.950550 3.764155 2.421228 30 C 5.125498 4.133106 3.767878 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319300 7.334491 9.050983 9.470189 10.900883 33 H 5.016719 6.466793 8.799945 8.614406 9.790480 34 H 2.972921 3.099936 4.335908 4.720467 6.054380 35 H 4.843410 5.226934 6.636056 6.188690 6.854088 36 H 1.085254 2.125796 4.475724 3.903575 4.936998 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288751 4.841713 2.741831 2.737992 2.161346 39 H 8.219620 6.866912 5.077293 4.655015 3.405061 40 H 6.945140 6.153849 5.890039 4.632145 3.404443 41 H 4.471631 3.735341 4.030218 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216417 7.363216 43 H 3.069492 4.100687 6.082481 6.126099 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926452 13.246256 13.629273 12.750268 11.375230 33 H 11.061263 12.185209 12.180844 11.044591 9.796910 34 H 7.023987 8.288307 8.698344 7.945558 6.617000 35 H 8.030846 8.852036 8.650781 7.577617 6.605692 36 H 6.242924 7.309315 7.307132 6.232020 4.945374 37 H 2.926793 4.257244 5.286559 5.303291 4.303137 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608543 9.725861 9.766382 8.692760 7.427757 43 H 8.476801 9.696870 9.971559 9.082861 7.770763 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.088009 5.528106 6.065095 0.000000 35 H 9.758349 8.079753 7.050443 4.189702 0.000000 36 H 8.624443 6.893190 4.890313 3.982097 5.083996 37 H 6.627241 9.743403 9.777979 5.035210 7.434776 38 H 4.584662 11.783579 11.266693 6.958266 8.471174 39 H 2.673483 14.059863 13.158221 9.092076 9.804640 40 H 2.675253 13.221507 11.231847 8.530793 7.677411 41 H 4.599849 10.745036 8.923179 6.177791 5.855884 42 H 11.072870 5.192954 2.573866 4.775423 6.225499 43 H 11.332235 4.806732 3.537305 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584376 2.284671 0.000000 39 H 8.301326 4.713446 2.456810 0.000000 40 H 6.560961 6.321007 4.954261 4.298536 0.000000 41 H 4.160489 4.771162 4.292826 4.954337 2.479760 42 H 2.499286 7.500280 8.826182 10.684074 8.967549 43 H 3.207752 6.965526 8.488040 10.552078 9.535304 41 42 43 41 H 0.000000 42 H 6.627432 0.000000 43 H 7.165641 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893002456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552167272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000018 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2149 1829. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001204 -0.000000242 0.000000150 2 9 -0.000000282 -0.000001879 0.000000008 3 9 -0.000001072 0.000000702 -0.000000210 4 8 0.000000957 0.000000399 0.000000107 5 1 0.000001075 0.000000389 0.000000160 6 7 -0.000000075 0.000001190 -0.000000106 7 7 0.000000731 0.000000894 0.000000022 8 7 0.000000289 0.000001220 0.000000177 9 7 0.000000098 0.000000060 0.000000003 10 7 -0.000000782 -0.000000818 -0.000000074 11 6 0.000000618 0.000000895 -0.000000032 12 6 -0.000000274 0.000001393 -0.000000124 13 6 0.000000102 0.000001320 -0.000000007 14 6 0.000000282 0.000000564 0.000000041 15 6 -0.000000149 0.000000005 -0.000000059 16 6 0.000000002 -0.000000744 0.000000047 17 6 -0.000000533 -0.000001213 0.000000030 18 6 -0.000001101 -0.000000968 -0.000000161 19 6 -0.000001576 -0.000000520 -0.000000154 20 6 -0.000001100 0.000000077 -0.000000022 21 6 0.000000006 0.000000465 -0.000000123 22 6 0.000000381 0.000000141 0.000000048 23 6 0.000001105 -0.000000557 0.000000168 24 6 0.000000468 -0.000000241 0.000000044 25 6 0.000000197 -0.000000438 0.000000060 26 6 0.000000651 -0.000000635 0.000000122 27 6 0.000000392 -0.000000774 0.000000036 28 6 -0.000000306 -0.000000559 0.000000021 29 6 -0.000000731 -0.000000365 -0.000000069 30 6 -0.000000465 -0.000000235 -0.000000051 31 6 -0.000000564 -0.000000713 -0.000000065 32 1 0.000000922 0.000000679 0.000000114 33 1 -0.000000698 0.000001687 -0.000000129 34 1 0.000000524 -0.000000822 0.000000085 35 1 -0.000001511 -0.000001546 -0.000000152 36 1 -0.000000425 0.000000751 -0.000000084 37 1 0.000001558 -0.000000707 0.000000214 38 1 0.000001187 -0.000000638 0.000000173 39 1 0.000000717 -0.000000870 0.000000114 40 1 -0.000001258 -0.000000328 -0.000000142 41 1 -0.000000791 -0.000000125 -0.000000086 42 1 -0.000000327 0.000001456 -0.000000099 43 1 0.000000555 0.000001649 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 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= -2.09D-11 DEPred=-1.84D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.99878188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 -0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00439 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 0.00000 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2.19205 -0.00000 0.00000 -0.00000 -0.00000 2.19205 A45 2.03087 0.00000 0.00000 0.00000 0.00000 2.03087 A46 2.13825 -0.00000 0.00000 -0.00000 -0.00000 2.13825 A47 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A48 1.94102 0.00000 0.00000 0.00000 0.00000 1.94102 A49 1.99262 0.00000 0.00000 0.00000 0.00000 1.99262 A50 2.19643 -0.00000 0.00000 -0.00000 -0.00000 2.19643 A51 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A52 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A53 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10360 A54 2.24668 0.00000 0.00000 0.00000 0.00000 2.24668 A55 1.99604 0.00000 0.00000 -0.00000 -0.00000 1.99604 A56 2.07685 0.00000 0.00000 -0.00000 -0.00000 2.07685 A57 2.21024 -0.00000 0.00000 0.00000 0.00000 2.21024 A58 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A59 2.08694 -0.00000 0.00000 -0.00000 -0.00000 2.08694 A60 2.07612 -0.00000 0.00000 -0.00000 -0.00000 2.07612 A61 2.10815 0.00000 0.00000 0.00000 0.00000 2.10816 A62 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A63 2.07418 -0.00000 0.00000 -0.00000 -0.00000 2.07418 A64 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A65 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A66 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A68 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A69 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A70 2.09084 -0.00000 0.00000 0.00000 0.00000 2.09084 A71 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A72 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A73 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A74 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 -0.00000 0.00000 -0.00000 -0.00000 2.09910 A76 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.00923 0.00000 0.00000 0.00000 0.00000 0.00923 D2 3.13708 0.00000 0.00000 0.00000 0.00000 3.13708 D3 -0.01017 -0.00000 0.00000 0.00000 0.00000 -0.01017 D4 3.12032 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.45280 D42 -0.09448 0.00000 0.00000 0.00000 0.00000 -0.09448 D43 0.07567 -0.00000 0.00000 -0.00000 -0.00000 0.07567 D44 2.66493 -0.00000 0.00000 -0.00000 -0.00000 2.66493 D45 -2.38681 -0.00000 0.00000 -0.00000 -0.00000 -2.38681 D46 0.20245 -0.00000 0.00000 -0.00000 -0.00000 0.20244 D47 -2.91672 -0.00000 0.00000 -0.00000 -0.00000 -2.91673 D48 0.24201 -0.00000 0.00000 -0.00000 -0.00000 0.24200 D49 -0.29673 0.00000 0.00000 -0.00000 -0.00000 -0.29674 D50 2.86200 0.00000 0.00000 -0.00000 -0.00000 2.86200 D51 2.25250 0.00000 0.00000 -0.00000 -0.00000 2.25250 D52 -0.87196 0.00000 0.00000 -0.00000 -0.00000 -0.87196 D53 0.09777 0.00000 0.00000 0.00000 0.00000 0.09777 D54 3.10833 -0.00000 0.00000 0.00000 0.00000 3.10833 D55 -2.47553 -0.00000 0.00000 0.00000 0.00000 -2.47552 D56 0.53504 -0.00000 0.00000 0.00000 0.00000 0.53504 D57 1.26485 0.00000 0.00000 0.00001 0.00001 1.26486 D58 -2.00777 0.00000 0.00000 0.00000 0.00000 -2.00777 D59 -0.21183 -0.00000 0.00000 0.00000 0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D64 -0.19985 0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 -0.00000 -0.00000 -0.02311 D66 2.92439 0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 0.00000 0.00000 0.00000 0.00000 0.51322 D69 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D70 -2.43821 -0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 0.00000 0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74620 -0.00000 0.00000 -0.00000 -0.00000 2.74619 D74 -0.25978 0.00000 0.00000 -0.00000 -0.00000 -0.25978 D75 -0.08778 -0.00000 0.00000 0.00001 0.00001 -0.08777 D76 3.03933 0.00000 0.00000 0.00001 0.00001 3.03934 D77 1.24047 -0.00000 0.00000 0.00001 0.00001 1.24047 D78 -1.91561 -0.00000 0.00000 0.00001 0.00001 -1.91560 D79 -2.70081 -0.00000 0.00000 0.00001 0.00001 -2.70081 D80 0.42630 -0.00000 0.00000 0.00001 0.00001 0.42630 D81 0.00954 0.00000 0.00000 -0.00000 -0.00000 0.00953 D82 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D83 -3.11980 -0.00000 0.00000 -0.00000 -0.00000 -3.11980 D84 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D85 -2.95308 -0.00000 0.00000 -0.00004 -0.00004 -2.95312 D86 0.18924 -0.00000 0.00000 -0.00004 -0.00004 0.18920 D87 0.19999 -0.00000 0.00000 -0.00004 -0.00004 0.19995 D88 -2.94088 -0.00000 0.00000 -0.00004 -0.00004 -2.94092 D89 -3.13175 0.00000 0.00000 -0.00000 -0.00000 -3.13175 D90 0.02305 -0.00000 0.00000 -0.00000 -0.00000 0.02304 D91 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11926 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D93 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 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 0.000021 0.000004 NO Predicted change in Energy=-9.012587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669573 5.269922 7.278494 2 9 0 -1.115089 8.032213 3.889995 3 9 0 3.891417 9.710673 3.949318 4 8 0 3.114485 5.648247 4.846607 5 1 0 3.310383 5.419889 3.916269 6 7 0 5.280767 7.424240 0.936308 7 7 0 4.419036 6.009504 2.463426 8 7 0 4.982845 7.078434 3.075643 9 7 0 2.048247 7.513491 8.466227 10 7 0 -0.476392 9.384220 15.405880 11 6 0 4.621250 6.267869 1.183415 12 6 0 5.485258 7.908081 2.148352 13 6 0 4.947658 7.189119 4.523461 14 6 0 3.542158 6.942822 5.040570 15 6 0 2.431926 8.037999 4.930423 16 6 0 1.069217 7.566266 4.581828 17 6 0 0.118715 8.445185 4.214003 18 6 0 0.358917 9.865684 4.401158 19 6 0 1.646237 10.254510 4.347283 20 6 0 2.669019 9.406420 4.438409 21 6 0 3.080895 7.565695 6.292469 22 6 0 2.302079 6.892505 7.351523 23 6 0 1.021387 5.485231 8.851889 24 6 0 1.322223 6.728947 9.333538 25 6 0 0.937314 7.281650 10.646633 26 6 0 0.399010 6.469718 11.652104 27 6 0 0.031724 7.005744 12.875780 28 6 0 0.204911 8.373575 13.114533 29 6 0 0.748767 9.193467 12.120319 30 6 0 1.110763 8.647284 10.898925 31 6 0 -0.171932 8.933118 14.382028 32 1 0 4.280344 5.596822 0.408726 33 1 0 5.976176 8.836680 2.397674 34 1 0 0.844811 6.509524 4.642415 35 1 0 -0.460525 10.489159 4.752895 36 1 0 3.714624 8.343858 6.705537 37 1 0 0.453320 4.697127 9.323785 38 1 0 0.273930 5.404855 11.488642 39 1 0 -0.383059 6.370460 13.650095 40 1 0 0.883635 10.252696 12.308029 41 1 0 1.533008 9.275199 10.123534 42 1 0 5.318219 8.173757 4.796094 43 1 0 5.597744 6.424140 4.956768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183293 0.000000 3 F 5.978317 5.280705 0.000000 4 O 2.853940 4.948505 4.232263 0.000000 5 H 3.744237 5.139040 4.330071 0.977780 0.000000 6 N 7.609542 7.071129 4.029429 4.810131 4.096340 7 N 5.593873 6.062425 4.023047 2.740787 1.920289 8 N 5.649111 6.225566 2.980471 2.944914 2.500910 9 N 2.566653 5.587278 5.350454 4.209233 5.165102 10 N 9.358793 11.612557 12.265282 11.762233 12.730544 11 C 6.845312 6.583622 4.476134 4.009146 3.147369 12 C 6.916480 6.827394 3.005519 4.243583 3.747894 13 C 4.692480 6.153778 2.793478 2.416450 2.485865 14 C 3.363551 4.919406 2.995632 1.377116 1.907118 15 C 3.709025 3.696464 2.427039 2.486730 2.941886 16 C 3.592441 2.338148 3.600466 2.816385 3.173756 17 C 4.677452 1.340821 3.988081 4.147009 4.407698 18 C 5.578343 2.407405 3.564652 5.057505 5.358299 19 C 5.782617 3.573882 2.344135 4.860323 5.131152 20 C 5.116209 4.063087 1.351309 3.806433 4.071414 21 C 2.869608 4.857552 3.278450 2.401718 3.209902 22 C 1.743036 4.995813 4.695004 2.912522 3.871208 23 C 1.715247 5.972608 7.080016 4.522158 5.440966 24 C 2.544133 6.105011 6.669428 4.951026 5.917197 25 C 3.990941 7.101258 7.712386 6.406900 7.375324 26 C 4.709809 8.061280 9.057240 7.373154 8.331949 27 C 6.084836 9.116642 10.094334 8.707113 9.671472 28 C 6.770321 9.324754 9.968918 9.178869 10.147723 29 C 6.299632 8.518258 8.769778 8.430426 9.386598 30 C 4.982606 7.379555 7.560415 7.045543 8.000744 31 C 8.201849 10.572792 11.223049 10.607316 11.575898 32 H 7.356405 6.867391 5.441583 4.588753 3.643485 33 H 7.422331 7.291106 2.741839 4.934841 4.592063 34 H 3.027500 2.593440 4.473203 2.436167 2.791708 35 H 6.177087 2.685076 4.493459 6.018630 6.373162 36 H 3.736255 5.599155 3.081587 3.328980 4.061161 37 H 2.447566 6.565728 8.114249 5.294482 6.158443 38 H 4.437496 8.159156 9.405726 7.228043 8.158499 39 H 6.783936 9.927581 11.114551 9.500306 10.454304 40 H 7.123339 8.932454 8.899921 9.047124 9.983325 41 H 4.914788 6.885815 6.623645 6.595589 7.520147 42 H 5.282726 6.498346 2.261615 3.352193 3.519842 43 H 4.706715 6.984700 3.837682 2.603982 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626933 6.153011 0.000000 10 N 15.695697 14.242930 13.680449 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426475 12 C 1.320973 2.200158 1.341865 7.203075 14.611034 13 C 3.610250 2.432011 1.452469 4.904815 12.355802 14 C 4.483245 2.877789 2.440268 3.780551 11.381952 15 C 4.944244 3.761579 3.296690 3.595028 10.954717 16 C 5.571995 4.258218 4.221736 4.006226 11.083951 17 C 6.199386 5.243074 5.179154 4.761570 11.246957 18 C 6.495417 5.925328 5.559359 4.991136 11.046875 19 C 5.731927 5.409013 4.778859 4.963919 11.294048 20 C 4.797392 4.301414 3.553934 4.493535 11.409624 21 C 5.792055 4.344413 3.768661 2.407138 9.950658 22 C 7.092976 5.399509 5.050171 1.301007 8.877004 23 C 9.195569 7.254746 7.183068 2.305865 7.771760 24 C 9.309510 7.570092 7.258344 1.376535 6.867229 25 C 10.638435 8.983630 8.586472 2.458066 5.391642 26 C 11.814014 10.040130 9.743601 3.736208 4.832338 27 C 13.049083 11.342756 10.980053 4.875277 3.509521 28 C 13.227801 11.695887 11.193095 5.073892 2.595351 29 C 12.196364 10.810369 10.208181 4.226506 3.511739 30 C 10.869154 9.437172 8.868938 2.842953 4.834747 31 C 14.587529 13.102579 12.563675 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182878 33 H 2.148062 3.228302 2.130206 7.348932 14.530962 34 H 5.852318 4.215815 4.461139 4.132523 11.218807 35 H 7.544700 7.008502 6.639014 5.379347 10.710146 36 H 6.048347 4.892945 4.047940 2.562490 9.713030 37 H 10.054409 8.032046 8.076292 3.348298 7.734668 38 H 11.853188 9.949976 9.785362 4.090175 5.634100 39 H 13.958143 12.179162 11.879108 5.838686 3.489160 40 H 12.516028 11.288045 10.588504 4.859939 3.492937 41 H 10.093406 8.813125 8.148615 2.473004 5.652677 42 H 3.932063 3.306639 2.066921 4.959692 12.149498 43 H 4.155089 2.788912 2.084426 5.109004 12.443518 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615561 1.517726 0.000000 15 C 4.686851 4.132751 2.686098 1.563381 0.000000 16 C 5.084485 5.053717 3.897172 2.591248 1.483586 17 C 5.847905 5.775394 4.999215 3.828873 2.455606 18 C 6.439382 5.931840 5.313710 4.368638 2.813881 19 C 5.895259 5.007905 4.508552 3.878459 2.422867 20 C 4.925109 3.926905 3.180543 2.682217 1.473387 21 C 5.491765 4.803321 2.599231 1.472408 1.580949 22 C 6.619236 6.183608 3.883942 2.623134 2.681555 23 C 8.507469 8.410336 6.087210 4.796354 4.887140 24 C 8.804583 8.387378 6.040892 4.837710 4.725725 25 C 10.205471 9.659036 7.320154 6.190958 5.956591 26 C 11.289885 10.874746 8.486771 7.335911 7.195362 27 C 12.582512 12.067848 9.693362 8.585897 8.363923 28 C 12.895334 12.180143 9.884488 8.852862 8.488337 29 C 11.965414 11.114256 8.908443 7.936705 7.474138 30 C 10.600768 9.810971 7.582516 6.567892 6.143266 31 C 14.292709 13.517297 11.244691 10.247858 9.844498 32 H 1.080122 3.133693 4.462259 4.879611 5.460928 33 H 3.147863 1.079564 2.879458 4.061532 4.428817 34 H 5.126848 5.450693 4.160450 2.760789 2.222188 35 H 7.508989 6.985553 6.339665 5.355440 3.795521 36 H 5.968713 4.908460 2.759574 2.182834 2.211310 37 H 9.279251 9.333673 7.032226 5.738467 5.863270 38 H 11.217918 10.984766 8.575609 7.390825 7.389223 39 H 13.433978 13.003519 10.601047 9.479391 9.313297 40 H 12.393775 11.396982 9.300607 8.416590 7.856918 41 H 9.925069 9.005155 6.882759 5.942490 5.413604 42 H 4.143625 2.666275 1.086811 2.174709 2.892604 43 H 3.900789 3.178353 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640671 3.723981 4.034375 3.615484 2.644892 22 C 3.105658 4.125763 4.617394 4.556167 3.865313 23 C 4.750412 5.575493 6.279828 6.589987 6.129374 24 C 4.831549 5.532046 5.924141 6.115335 5.739775 25 C 6.072912 6.588068 6.783637 7.001590 6.786420 26 C 7.186125 7.701063 8.006897 8.321095 8.112617 27 C 8.377363 8.780998 8.950169 9.268030 9.160120 28 C 8.614281 8.901235 8.841550 9.081850 9.078201 29 C 7.718765 7.966601 7.758177 7.896287 7.921140 30 C 6.409060 6.761152 6.653626 6.767120 6.689000 31 C 9.972595 10.183873 10.038388 10.283380 10.352322 32 H 5.621817 6.317631 7.038487 6.644157 5.774751 33 H 5.519305 6.145093 6.051975 4.955764 3.927657 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088082 2.158246 3.326450 36 H 3.480369 4.375908 4.345905 3.672898 2.713337 37 H 5.576508 6.345846 7.138288 7.554675 7.138183 38 H 7.280677 7.885941 8.374882 8.740788 8.453092 39 H 9.261346 9.674507 9.915138 10.283297 10.167960 40 H 8.182025 8.328592 7.933707 7.997189 8.113858 41 H 5.817737 6.132837 5.871349 5.859773 5.798999 42 H 4.297554 5.239021 5.254833 4.244339 2.943748 43 H 4.685358 5.886941 6.292713 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540728 1.475755 0.000000 26 C 6.092566 4.721802 3.032783 2.509037 1.399992 27 C 7.276742 5.973671 4.413966 3.780143 2.421841 28 C 7.447450 6.309039 5.213378 4.271898 2.796292 29 C 6.484775 5.518027 4.950553 3.764155 2.421228 30 C 5.125495 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727408 6.625283 5.707724 4.232133 32 H 6.319301 7.334491 9.050980 9.470187 10.900882 33 H 5.016720 6.466794 8.799945 8.614408 9.790483 34 H 2.972919 3.099931 4.335899 4.720456 6.054367 35 H 4.843407 5.226927 6.636047 6.188673 6.854065 36 H 1.085254 2.125796 4.475724 3.903577 4.937001 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288759 4.841719 2.741828 2.737994 2.161346 39 H 8.219625 6.866914 5.077291 4.655015 3.405061 40 H 6.945134 6.153846 5.890043 4.632145 3.404443 41 H 4.471623 3.735337 4.030223 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216419 7.363218 43 H 3.069490 4.100686 6.082480 6.126100 7.404694 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246254 13.629271 12.750267 11.375229 33 H 11.061273 12.185218 12.180847 11.044588 9.796907 34 H 7.023963 8.288283 8.698330 7.945554 6.616999 35 H 8.030803 8.851991 8.650751 7.577609 6.605690 36 H 6.242934 7.309323 7.307134 6.232015 4.945368 37 H 2.926789 4.257243 5.286563 5.303298 4.303143 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608556 9.725873 9.766385 8.692754 7.427750 43 H 8.476817 9.696885 9.971563 9.082853 7.770753 31 32 33 34 35 31 C 0.000000 32 H 15.040172 0.000000 33 H 13.469717 4.162744 0.000000 34 H 10.087995 5.528113 6.065099 0.000000 35 H 9.758317 8.079765 7.050452 4.189703 0.000000 36 H 8.624446 6.893190 4.890314 3.982095 5.083994 37 H 6.627245 9.743399 9.777978 5.035203 7.434768 38 H 4.584661 11.783579 11.266709 6.958234 8.471119 39 H 2.673483 14.059861 13.158233 9.092047 9.804583 40 H 2.675254 13.221505 11.231839 8.530796 7.677417 41 H 4.599849 10.745036 8.923169 6.177802 5.855906 42 H 11.072873 5.192954 2.573867 4.775423 6.225498 43 H 11.332240 4.806732 3.537304 4.764082 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584392 2.284658 0.000000 39 H 8.301337 4.713442 2.456809 0.000000 40 H 6.560951 6.321015 4.954261 4.298536 0.000000 41 H 4.160474 4.771170 4.292826 4.954337 2.479759 42 H 2.499284 7.500279 8.826204 10.684091 8.967535 43 H 3.207748 6.965523 8.488069 10.552101 9.535287 41 42 43 41 H 0.000000 42 H 6.627413 0.000000 43 H 7.165618 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237902 0.0641718 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9895641486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9554806314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000033 -0.000024 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 992 511. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2878 1868. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001144 -0.000000192 0.000000204 2 9 -0.000000341 -0.000001926 0.000000031 3 9 -0.000001216 0.000000623 -0.000000092 4 8 0.000000892 0.000000290 0.000000019 5 1 0.000001043 0.000000390 0.000000099 6 7 0.000000188 0.000001225 0.000000022 7 7 0.000000739 0.000000747 0.000000123 8 7 0.000000282 0.000001221 -0.000000266 9 7 0.000000010 0.000000056 0.000000114 10 7 -0.000000812 -0.000000752 0.000000041 11 6 0.000000386 0.000000954 0.000000186 12 6 -0.000000336 0.000001525 -0.000000014 13 6 0.000000140 0.000001222 -0.000000055 14 6 0.000000509 0.000001018 0.000000017 15 6 -0.000000633 -0.000000203 -0.000000203 16 6 -0.000000004 -0.000000638 -0.000000053 17 6 -0.000000347 -0.000001284 -0.000000057 18 6 -0.000001394 -0.000001370 -0.000000103 19 6 -0.000001171 -0.000000116 -0.000000207 20 6 -0.000000768 -0.000000047 -0.000000120 21 6 -0.000000062 0.000000368 0.000000279 22 6 0.000000515 -0.000000019 -0.000000081 23 6 0.000001105 -0.000000347 0.000000148 24 6 0.000000507 -0.000000338 0.000000129 25 6 0.000000242 -0.000000336 0.000000016 26 6 0.000000694 -0.000000591 0.000000097 27 6 0.000000454 -0.000000432 0.000000224 28 6 -0.000000331 -0.000000616 0.000000068 29 6 -0.000000876 -0.000000491 0.000000056 30 6 -0.000000549 -0.000000329 -0.000000044 31 6 -0.000000439 -0.000000923 -0.000000458 32 1 0.000000937 0.000000656 0.000000075 33 1 -0.000000738 0.000001637 -0.000000171 34 1 0.000000525 -0.000000784 0.000000097 35 1 -0.000001569 -0.000001420 -0.000000117 36 1 -0.000000370 0.000000840 -0.000000082 37 1 0.000001516 -0.000000732 0.000000231 38 1 0.000001285 -0.000000734 0.000000174 39 1 0.000000836 -0.000000884 0.000000102 40 1 -0.000001339 -0.000000330 -0.000000202 41 1 -0.000000867 -0.000000100 -0.000000137 42 1 -0.000000372 0.000001515 -0.000000102 43 1 0.000000587 0.000001645 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000100 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= -5.46D-12 DEPred=-9.01D-12 R= 6.05D-01 Trust test= 6.05D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.09659551D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21874 0.78126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R15 2.19116 0.00000 -0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 -0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 0.00000 2.98756 R26 2.54324 -0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 -0.00000 0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 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0.02304 D91 0.00912 -0.00000 0.00000 0.00000 0.00000 0.00912 D92 -3.11927 0.00000 0.00000 -0.00000 0.00000 -3.11927 D93 3.13366 -0.00000 -0.00000 0.00000 -0.00000 3.13366 D94 -0.00728 0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D96 3.13502 0.00000 -0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 -0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 -0.00000 0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 -0.00000 0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 -0.00000 0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 -0.00000 0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 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=-4.089305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669553 5.269927 7.278490 2 9 0 -1.115084 8.032223 3.889971 3 9 0 3.891427 9.710671 3.949329 4 8 0 3.114478 5.648248 4.846607 5 1 0 3.310377 5.419889 3.916269 6 7 0 5.280772 7.424238 0.936314 7 7 0 4.419036 6.009502 2.463429 8 7 0 4.982846 7.078430 3.075647 9 7 0 2.048243 7.513491 8.466228 10 7 0 -0.476379 9.384213 15.405889 11 6 0 4.621252 6.267868 1.183418 12 6 0 5.485261 7.908077 2.148359 13 6 0 4.947656 7.189114 4.523466 14 6 0 3.542155 6.942821 5.040571 15 6 0 2.431925 8.038000 4.930421 16 6 0 1.069217 7.566270 4.581817 17 6 0 0.118720 8.445192 4.213987 18 6 0 0.358924 9.865690 4.401143 19 6 0 1.646245 10.254514 4.347276 20 6 0 2.669024 9.406421 4.438409 21 6 0 3.080889 7.565694 6.292469 22 6 0 2.302070 6.892507 7.351522 23 6 0 1.021372 5.485236 8.851886 24 6 0 1.322216 6.728949 9.333538 25 6 0 0.937312 7.281650 10.646634 26 6 0 0.399037 6.469711 11.652115 27 6 0 0.031754 7.005736 12.875793 28 6 0 0.204917 8.373571 13.114539 29 6 0 0.748746 9.193470 12.120315 30 6 0 1.110738 8.647289 10.898919 31 6 0 -0.171922 8.933112 14.382036 32 1 0 4.280347 5.596822 0.408729 33 1 0 5.976181 8.836676 2.397682 34 1 0 0.844808 6.509529 4.642404 35 1 0 -0.460519 10.489167 4.752874 36 1 0 3.714618 8.343858 6.705538 37 1 0 0.453299 4.697136 9.323781 38 1 0 0.273977 5.404845 11.488659 39 1 0 -0.383007 6.370448 13.650117 40 1 0 0.883595 10.252702 12.308019 41 1 0 1.532963 9.275208 10.123520 42 1 0 5.318220 8.173751 4.796100 43 1 0 5.597739 6.424133 4.956773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978315 5.280706 0.000000 4 O 2.853942 4.948503 4.232262 0.000000 5 H 3.744238 5.139035 4.330072 0.977780 0.000000 6 N 7.609543 7.071117 4.029431 4.810131 4.096340 7 N 5.593875 6.062417 4.023050 2.740787 1.920289 8 N 5.649113 6.225559 2.980471 2.944914 2.500911 9 N 2.566653 5.587293 5.350449 4.209233 5.165102 10 N 9.358792 11.612588 12.265280 11.762233 12.730544 11 C 6.845313 6.583610 4.476137 4.009146 3.147369 12 C 6.916481 6.827385 3.005520 4.243582 3.747894 13 C 4.692483 6.153776 2.793476 2.416450 2.485865 14 C 3.363553 4.919405 2.995630 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486729 2.941885 16 C 3.592442 2.338148 3.600467 2.816383 3.173752 17 C 4.677453 1.340821 3.988082 4.147007 4.407694 18 C 5.578343 2.407405 3.564652 5.057503 5.358295 19 C 5.782617 3.573883 2.344135 4.860322 5.131150 20 C 5.116208 4.063087 1.351309 3.806432 4.071413 21 C 2.869608 4.857554 3.278446 2.401717 3.209902 22 C 1.743036 4.995821 4.695000 2.912522 3.871208 23 C 1.715247 5.972620 7.080013 4.522159 5.440968 24 C 2.544132 6.105029 6.669425 4.951027 5.917197 25 C 3.990941 7.101281 7.712382 6.406900 7.375325 26 C 4.709808 8.061320 9.057237 7.373152 8.331948 27 C 6.084836 9.116683 10.094331 8.707112 9.671471 28 C 6.770320 9.324783 9.968915 9.178869 10.147724 29 C 6.299631 8.518270 8.769776 8.430428 9.386599 30 C 4.982605 7.379563 7.560412 7.045545 8.000746 31 C 8.201848 10.572822 11.223047 10.607316 11.575898 32 H 7.356407 6.867379 5.441586 4.588754 3.643485 33 H 7.422332 7.291097 2.741837 4.934840 4.592063 34 H 3.027501 2.593440 4.473204 2.436166 2.791705 35 H 6.177087 2.685075 4.493459 6.018628 6.373158 36 H 3.736256 5.599156 3.081579 3.328980 4.061161 37 H 2.447566 6.565738 8.114247 5.294485 6.158446 38 H 4.437495 8.159207 9.405721 7.228039 8.158495 39 H 6.783936 9.927632 11.114548 9.500303 10.454303 40 H 7.123338 8.932456 8.899919 9.047127 9.983327 41 H 4.914787 6.885804 6.623641 6.595593 7.520150 42 H 5.282728 6.498345 2.261611 3.352193 3.519842 43 H 4.706719 6.984698 3.837679 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695696 14.242930 13.680447 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426475 12 C 1.320973 2.200158 1.341864 7.203074 14.611032 13 C 3.610250 2.432011 1.452469 4.904813 12.355799 14 C 4.483244 2.877789 2.440268 3.780551 11.381952 15 C 4.944241 3.761577 3.296689 3.595032 10.954723 16 C 5.571989 4.258214 4.221732 4.006235 11.083967 17 C 6.199376 5.243067 5.179148 4.761583 11.246981 18 C 6.495408 5.925322 5.559354 4.991148 11.046899 19 C 5.731921 5.409010 4.778856 4.963927 11.294064 20 C 4.797389 4.301412 3.553932 4.493538 11.409631 21 C 5.792054 4.344413 3.768661 2.407138 9.950658 22 C 7.092975 5.399509 5.050171 1.301007 8.877005 23 C 9.195569 7.254748 7.183069 2.305866 7.771759 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983631 8.586471 2.458066 5.391641 26 C 11.814011 10.040127 9.743595 3.736206 4.832338 27 C 13.049080 11.342754 10.980048 4.875275 3.509521 28 C 13.227800 11.695887 11.193093 5.073892 2.595351 29 C 12.196365 10.810372 10.208184 4.226509 3.511739 30 C 10.869155 9.437174 8.868941 2.842956 4.834747 31 C 14.587529 13.102579 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182880 33 H 2.148062 3.228302 2.130206 7.348929 14.530959 34 H 5.852313 4.215811 4.461136 4.132532 11.218822 35 H 7.544689 7.008496 6.639009 5.379361 10.710178 36 H 6.048346 4.892945 4.047940 2.562488 9.713027 37 H 10.054411 8.032049 8.076294 3.348298 7.734664 38 H 11.853182 9.949970 9.785351 4.090171 5.634101 39 H 13.958139 12.179158 11.879100 5.838684 3.489160 40 H 12.516031 11.288049 10.588510 4.859942 3.492936 41 H 10.093410 8.813130 8.148622 2.473010 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149494 43 H 4.155089 2.788911 2.084426 5.109002 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686848 4.132749 2.686098 1.563381 0.000000 16 C 5.084478 5.053711 3.897171 2.591248 1.483585 17 C 5.847895 5.775385 4.999213 3.828872 2.455606 18 C 6.439373 5.931832 5.313708 4.368638 2.813880 19 C 5.895254 5.007899 4.508552 3.878459 2.422867 20 C 4.925106 3.926901 3.180542 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619236 6.183607 3.883942 2.623135 2.681557 23 C 8.507470 8.410336 6.087211 4.796355 4.887142 24 C 8.804583 8.387377 6.040891 4.837710 4.725729 25 C 10.205471 9.659034 7.320152 6.190958 5.956596 26 C 11.289883 10.874740 8.486762 7.335908 7.195370 27 C 12.582511 12.067842 9.693353 8.585894 8.363931 28 C 12.895334 12.180141 9.884486 8.852862 8.488343 29 C 11.965416 11.114258 8.908446 7.936708 7.474141 30 C 10.600770 9.810973 7.582521 6.567895 6.143268 31 C 14.292709 13.517295 11.244688 10.247857 9.844504 32 H 1.080122 3.133693 4.462259 4.879611 5.460926 33 H 3.147863 1.079564 2.879458 4.061530 4.428814 34 H 5.126842 5.450688 4.160450 2.760789 2.222188 35 H 7.508980 6.985544 6.339664 5.355440 3.795520 36 H 5.968712 4.908459 2.759576 2.182834 2.211310 37 H 9.279253 9.333674 7.032228 5.738468 5.863271 38 H 11.217914 10.984756 8.575594 7.390818 7.389231 39 H 13.433976 13.003512 10.601035 9.479387 9.313306 40 H 12.393778 11.396986 9.300615 8.416594 7.856920 41 H 9.925072 9.005160 6.882771 5.942496 5.413603 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900788 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034376 3.615485 2.644891 22 C 3.105663 4.125769 4.617399 4.556171 3.865313 23 C 4.750419 5.575502 6.279835 6.589992 6.129375 24 C 4.831559 5.532061 5.924154 6.115342 5.739777 25 C 6.072925 6.588086 6.783654 7.001601 6.786423 26 C 7.186146 7.701094 8.006927 8.321114 8.112624 27 C 8.377384 8.781030 8.950200 9.268049 9.160128 28 C 8.614295 8.901257 8.841572 9.081864 9.078207 29 C 7.718771 7.966611 7.758187 7.896294 7.921143 30 C 6.409064 6.761158 6.653632 6.767124 6.689001 31 C 9.972610 10.183897 10.038412 10.283396 10.352329 32 H 5.621810 6.317621 7.038478 6.644151 5.774749 33 H 5.519299 6.145085 6.051967 4.955757 3.927653 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345906 3.672897 2.713334 37 H 5.576514 6.345854 7.138293 7.554679 7.138184 38 H 7.280703 7.885979 8.374917 8.740810 8.453099 39 H 9.261372 9.674546 9.915175 10.283320 10.167969 40 H 8.182027 8.328594 7.933709 7.997191 8.113859 41 H 5.817732 6.132829 5.871341 5.859767 5.798995 42 H 4.297554 5.239020 5.254833 4.244340 2.943748 43 H 4.685358 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721800 3.032784 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796292 29 C 6.484777 5.518028 4.950551 3.764155 2.421228 30 C 5.125498 4.133105 3.767879 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319300 7.334491 9.050982 9.470188 10.900883 33 H 5.016719 6.466793 8.799945 8.614406 9.790481 34 H 2.972921 3.099936 4.335907 4.720466 6.054380 35 H 4.843410 5.226933 6.636055 6.188689 6.854087 36 H 1.085254 2.125796 4.475724 3.903575 4.936998 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288753 4.841715 2.741830 2.737992 2.161346 39 H 8.219621 6.866912 5.077293 4.655015 3.405061 40 H 6.945139 6.153848 5.890040 4.632145 3.404443 41 H 4.471629 3.735340 4.030219 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216417 7.363216 43 H 3.069492 4.100687 6.082480 6.126098 7.404690 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246255 13.629273 12.750268 11.375230 33 H 11.061265 12.185211 12.180844 11.044590 9.796909 34 H 7.023984 8.288304 8.698344 7.945560 6.617002 35 H 8.030840 8.852030 8.650780 7.577621 6.605697 36 H 6.242926 7.309316 7.307132 6.232018 4.945372 37 H 2.926792 4.257244 5.286560 5.303293 4.303138 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608546 9.725863 9.766382 8.692758 7.427755 43 H 8.476803 9.696872 9.971559 9.082857 7.770759 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.088009 5.528107 6.065094 0.000000 35 H 9.758348 8.079755 7.050444 4.189702 0.000000 36 H 8.624443 6.893190 4.890313 3.982096 5.083996 37 H 6.627242 9.743402 9.777978 5.035210 7.434775 38 H 4.584661 11.783578 11.266696 6.958260 8.471164 39 H 2.673483 14.059862 13.158223 9.092072 9.804631 40 H 2.675253 13.221507 11.231844 8.530798 7.677420 41 H 4.599849 10.745037 8.923176 6.177797 5.855895 42 H 11.072870 5.192954 2.573867 4.775423 6.225499 43 H 11.332234 4.806732 3.537305 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584379 2.284668 0.000000 39 H 8.301328 4.713445 2.456810 0.000000 40 H 6.560958 6.321009 4.954261 4.298536 0.000000 41 H 4.160485 4.771164 4.292826 4.954337 2.479760 42 H 2.499286 7.500280 8.826186 10.684077 8.967545 43 H 3.207751 6.965525 8.488046 10.552082 9.535298 41 42 43 41 H 0.000000 42 H 6.627427 0.000000 43 H 7.165634 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9892970108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552134946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2660 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2676 2473. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001199 -0.000000245 0.000000174 2 9 -0.000000230 -0.000001886 0.000000052 3 9 -0.000001041 0.000000710 -0.000000202 4 8 0.000000954 0.000000365 0.000000100 5 1 0.000001065 0.000000412 0.000000135 6 7 -0.000000004 0.000001192 -0.000000058 7 7 0.000000746 0.000000855 0.000000072 8 7 0.000000223 0.000001178 -0.000000022 9 7 0.000000054 0.000000060 -0.000000053 10 7 -0.000000783 -0.000000816 -0.000000095 11 6 0.000000570 0.000000929 0.000000060 12 6 -0.000000274 0.000001439 -0.000000084 13 6 0.000000140 0.000001260 -0.000000043 14 6 0.000000352 0.000000593 0.000000051 15 6 -0.000000240 -0.000000040 -0.000000012 16 6 -0.000000040 -0.000000737 -0.000000010 17 6 -0.000000577 -0.000001138 -0.000000078 18 6 -0.000001164 -0.000001113 -0.000000074 19 6 -0.000001491 -0.000000432 -0.000000166 20 6 -0.000001083 0.000000116 -0.000000116 21 6 -0.000000012 0.000000406 0.000000002 22 6 0.000000399 0.000000131 0.000000096 23 6 0.000001108 -0.000000524 0.000000142 24 6 0.000000529 -0.000000253 0.000000022 25 6 0.000000208 -0.000000400 0.000000069 26 6 0.000000618 -0.000000626 0.000000144 27 6 0.000000390 -0.000000692 0.000000057 28 6 -0.000000304 -0.000000604 -0.000000009 29 6 -0.000000737 -0.000000407 -0.000000044 30 6 -0.000000450 -0.000000233 -0.000000044 31 6 -0.000000559 -0.000000725 -0.000000049 32 1 0.000000915 0.000000672 0.000000097 33 1 -0.000000701 0.000001690 -0.000000144 34 1 0.000000517 -0.000000863 0.000000099 35 1 -0.000001519 -0.000001514 -0.000000156 36 1 -0.000000404 0.000000793 -0.000000085 37 1 0.000001535 -0.000000729 0.000000225 38 1 0.000001195 -0.000000675 0.000000162 39 1 0.000000728 -0.000000873 0.000000107 40 1 -0.000001266 -0.000000317 -0.000000154 41 1 -0.000000794 -0.000000123 -0.000000101 42 1 -0.000000330 0.000001507 -0.000000090 43 1 0.000000560 0.000001655 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000026 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= -2.46D-11 DEPred=-4.09D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.49122155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79138 0.20862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 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-0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.341646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669559 5.269925 7.278491 2 9 0 -1.115084 8.032221 3.889976 3 9 0 3.891425 9.710672 3.949328 4 8 0 3.114479 5.648247 4.846607 5 1 0 3.310378 5.419889 3.916269 6 7 0 5.280769 7.424239 0.936312 7 7 0 4.419035 6.009503 2.463428 8 7 0 4.982845 7.078431 3.075646 9 7 0 2.048244 7.513491 8.466228 10 7 0 -0.476383 9.384215 15.405886 11 6 0 4.621250 6.267869 1.183417 12 6 0 5.485260 7.908078 2.148357 13 6 0 4.947657 7.189114 4.523464 14 6 0 3.542156 6.942821 5.040571 15 6 0 2.431926 8.037999 4.930421 16 6 0 1.069218 7.566269 4.581820 17 6 0 0.118720 8.445190 4.213990 18 6 0 0.358923 9.865689 4.401147 19 6 0 1.646244 10.254513 4.347279 20 6 0 2.669024 9.406421 4.438409 21 6 0 3.080891 7.565694 6.292469 22 6 0 2.302072 6.892506 7.351522 23 6 0 1.021376 5.485234 8.851887 24 6 0 1.322218 6.728948 9.333538 25 6 0 0.937313 7.281650 10.646634 26 6 0 0.399031 6.469713 11.652113 27 6 0 0.031748 7.005738 12.875790 28 6 0 0.204915 8.373572 13.114537 29 6 0 0.748750 9.193469 12.120316 30 6 0 1.110743 8.647288 10.898920 31 6 0 -0.171925 8.933114 14.382033 32 1 0 4.280344 5.596824 0.408728 33 1 0 5.976180 8.836677 2.397680 34 1 0 0.844809 6.509527 4.642406 35 1 0 -0.460520 10.489165 4.752879 36 1 0 3.714620 8.343858 6.705538 37 1 0 0.453305 4.697133 9.323782 38 1 0 0.273968 5.404847 11.488656 39 1 0 -0.383018 6.370451 13.650112 40 1 0 0.883603 10.252701 12.308020 41 1 0 1.532972 9.275206 10.123523 42 1 0 5.318220 8.173752 4.796099 43 1 0 5.597740 6.424134 4.956771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183295 0.000000 3 F 5.978315 5.280706 0.000000 4 O 2.853942 4.948503 4.232263 0.000000 5 H 3.744238 5.139035 4.330072 0.977780 0.000000 6 N 7.609543 7.071118 4.029430 4.810131 4.096340 7 N 5.593874 6.062417 4.023049 2.740787 1.920289 8 N 5.649112 6.225560 2.980471 2.944914 2.500911 9 N 2.566653 5.587290 5.350449 4.209233 5.165102 10 N 9.358792 11.612580 12.265279 11.762233 12.730544 11 C 6.845313 6.583611 4.476136 4.009146 3.147369 12 C 6.916481 6.827386 3.005519 4.243582 3.747894 13 C 4.692482 6.153777 2.793476 2.416450 2.485865 14 C 3.363553 4.919405 2.995630 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486729 2.941885 16 C 3.592442 2.338148 3.600467 2.816383 3.173752 17 C 4.677454 1.340821 3.988082 4.147007 4.407694 18 C 5.578344 2.407405 3.564652 5.057504 5.358295 19 C 5.782618 3.573883 2.344135 4.860322 5.131150 20 C 5.116208 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857554 3.278446 2.401718 3.209902 22 C 1.743036 4.995819 4.695000 2.912522 3.871208 23 C 1.715247 5.972618 7.080014 4.522159 5.440968 24 C 2.544132 6.105025 6.669425 4.951027 5.917197 25 C 3.990941 7.101276 7.712382 6.406900 7.375324 26 C 4.709809 8.061312 9.057237 7.373152 8.331948 27 C 6.084836 9.116674 10.094331 8.707112 9.671471 28 C 6.770320 9.324776 9.968915 9.178869 10.147723 29 C 6.299631 8.518266 8.769775 8.430428 9.386599 30 C 4.982606 7.379560 7.560411 7.045545 8.000745 31 C 8.201848 10.572815 11.223046 10.607316 11.575898 32 H 7.356406 6.867379 5.441585 4.588753 3.643485 33 H 7.422332 7.291099 2.741838 4.934841 4.592063 34 H 3.027502 2.593440 4.473204 2.436166 2.791705 35 H 6.177088 2.685075 4.493459 6.018628 6.373158 36 H 3.736256 5.599156 3.081580 3.328980 4.061161 37 H 2.447566 6.565737 8.114247 5.294484 6.158445 38 H 4.437495 8.159197 9.405721 7.228040 8.158496 39 H 6.783936 9.927621 11.114547 9.500304 10.454303 40 H 7.123338 8.932455 8.899918 9.047126 9.983326 41 H 4.914787 6.885806 6.623641 6.595592 7.520149 42 H 5.282728 6.498346 2.261612 3.352193 3.519842 43 H 4.706718 6.984698 3.837680 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626933 6.153010 0.000000 10 N 15.695696 14.242929 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426474 12 C 1.320973 2.200158 1.341864 7.203074 14.611032 13 C 3.610250 2.432011 1.452469 4.904814 12.355800 14 C 4.483244 2.877788 2.440268 3.780551 11.381952 15 C 4.944241 3.761577 3.296689 3.595031 10.954721 16 C 5.571989 4.258213 4.221733 4.006233 11.083963 17 C 6.199377 5.243067 5.179148 4.761581 11.246975 18 C 6.495408 5.925322 5.559354 4.991144 11.046892 19 C 5.731921 5.409009 4.778856 4.963925 11.294059 20 C 4.797389 4.301412 3.553932 4.493537 11.409629 21 C 5.792054 4.344412 3.768661 2.407138 9.950658 22 C 7.092975 5.399509 5.050171 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305866 7.771759 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983630 8.586472 2.458066 5.391641 26 C 11.814011 10.040127 9.743597 3.736207 4.832338 27 C 13.049080 11.342754 10.980049 4.875275 3.509521 28 C 13.227800 11.695887 11.193094 5.073892 2.595351 29 C 12.196364 10.810371 10.208183 4.226508 3.511739 30 C 10.869154 9.437173 8.868941 2.842955 4.834746 31 C 14.587528 13.102579 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182878 33 H 2.148062 3.228302 2.130206 7.348930 14.530959 34 H 5.852313 4.215811 4.461136 4.132530 11.218818 35 H 7.544690 7.008496 6.639009 5.379358 10.710169 36 H 6.048346 4.892945 4.047940 2.562488 9.713028 37 H 10.054410 8.032048 8.076294 3.348298 7.734665 38 H 11.853183 9.949971 9.785354 4.090172 5.634100 39 H 13.958140 12.179159 11.879102 5.838684 3.489159 40 H 12.516030 11.288048 10.588509 4.859942 3.492936 41 H 10.093408 8.813128 8.148620 2.473009 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149495 43 H 4.155089 2.788911 2.084426 5.109003 12.443515 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686848 4.132749 2.686098 1.563381 0.000000 16 C 5.084478 5.053712 3.897171 2.591248 1.483585 17 C 5.847895 5.775386 4.999213 3.828873 2.455606 18 C 6.439373 5.931833 5.313708 4.368638 2.813880 19 C 5.895253 5.007900 4.508552 3.878459 2.422867 20 C 4.925106 3.926902 3.180542 2.682216 1.473387 21 C 5.491764 4.803320 2.599232 1.472408 1.580950 22 C 6.619235 6.183607 3.883942 2.623135 2.681557 23 C 8.507470 8.410336 6.087211 4.796355 4.887142 24 C 8.804583 8.387377 6.040891 4.837710 4.725728 25 C 10.205470 9.659035 7.320152 6.190958 5.956595 26 C 11.289883 10.874741 8.486764 7.335909 7.195368 27 C 12.582511 12.067843 9.693355 8.585895 8.363929 28 C 12.895334 12.180141 9.884487 8.852862 8.488341 29 C 11.965415 11.114258 8.908446 7.936707 7.474140 30 C 10.600769 9.810973 7.582520 6.567894 6.143267 31 C 14.292709 13.517295 11.244689 10.247857 9.844503 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079565 2.879458 4.061531 4.428815 34 H 5.126842 5.450689 4.160450 2.760789 2.222188 35 H 7.508980 6.985545 6.339664 5.355440 3.795520 36 H 5.968712 4.908459 2.759576 2.182834 2.211310 37 H 9.279252 9.333674 7.032228 5.738468 5.863271 38 H 11.217915 10.984758 8.575597 7.390820 7.389229 39 H 13.433976 13.003513 10.601038 9.479388 9.313304 40 H 12.393776 11.396985 9.300614 8.416593 7.856919 41 H 9.925071 9.005159 6.882769 5.942494 5.413603 42 H 4.143625 2.666275 1.086811 2.174709 2.892606 43 H 3.900789 3.178354 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723983 4.034376 3.615485 2.644891 22 C 3.105663 4.125768 4.617398 4.556170 3.865313 23 C 4.750418 5.575501 6.279834 6.589991 6.129374 24 C 4.831557 5.532058 5.924151 6.115340 5.739776 25 C 6.072922 6.588082 6.783650 7.001598 6.786422 26 C 7.186142 7.701088 8.006920 8.321109 8.112622 27 C 8.377380 8.781023 8.950192 9.268045 9.160126 28 C 8.614292 8.901252 8.841566 9.081861 9.078205 29 C 7.718770 7.966608 7.758183 7.896291 7.921142 30 C 6.409063 6.761157 6.653630 6.767122 6.689000 31 C 9.972607 10.183891 10.038405 10.283391 10.352326 32 H 5.621809 6.317621 7.038477 6.644151 5.774748 33 H 5.519300 6.145086 6.051968 4.955758 3.927653 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345905 3.672897 2.713334 37 H 5.576513 6.345853 7.138292 7.554678 7.138184 38 H 7.280697 7.885971 8.374909 8.740805 8.453098 39 H 9.261366 9.674538 9.915166 10.283315 10.167967 40 H 8.182026 8.328593 7.933707 7.997189 8.113858 41 H 5.817732 6.132830 5.871341 5.859767 5.798995 42 H 4.297554 5.239020 5.254833 4.244340 2.943748 43 H 4.685358 5.886940 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032784 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796292 29 C 6.484777 5.518028 4.950551 3.764155 2.421228 30 C 5.125497 4.133105 3.767879 2.484989 1.399533 31 C 8.825627 7.727407 6.625282 5.707724 4.232133 32 H 6.319300 7.334490 9.050981 9.470188 10.900882 33 H 5.016719 6.466793 8.799945 8.614407 9.790481 34 H 2.972920 3.099935 4.335906 4.720464 6.054377 35 H 4.843409 5.226932 6.636053 6.188685 6.854082 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288754 4.841716 2.741830 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945138 6.153848 5.890041 4.632145 3.404443 41 H 4.471628 3.735339 4.030220 2.674308 2.145395 42 H 2.759439 4.155590 6.491565 6.216417 7.363216 43 H 3.069492 4.100687 6.082481 6.126099 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246255 13.629272 12.750267 11.375229 33 H 11.061267 12.185212 12.180845 11.044590 9.796909 34 H 7.023980 8.288299 8.698341 7.945558 6.617001 35 H 8.030831 8.852021 8.650772 7.577617 6.605694 36 H 6.242928 7.309318 7.307132 6.232018 4.945371 37 H 2.926791 4.257244 5.286561 5.303294 4.303139 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725866 9.766383 8.692758 7.427754 43 H 8.476807 9.696876 9.971561 9.082857 7.770759 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.088005 5.528106 6.065095 0.000000 35 H 9.758339 8.079755 7.050445 4.189702 0.000000 36 H 8.624444 6.893189 4.890313 3.982096 5.083995 37 H 6.627243 9.743401 9.777978 5.035209 7.434774 38 H 4.584661 11.783578 11.266699 6.958255 8.471154 39 H 2.673483 14.059862 13.158225 9.092066 9.804620 40 H 2.675253 13.221506 11.231843 8.530797 7.677417 41 H 4.599849 10.745036 8.923174 6.177798 5.855896 42 H 11.072871 5.192954 2.573867 4.775423 6.225499 43 H 11.332236 4.806732 3.537305 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584382 2.284666 0.000000 39 H 8.301330 4.713444 2.456810 0.000000 40 H 6.560957 6.321010 4.954261 4.298536 0.000000 41 H 4.160483 4.771165 4.292826 4.954337 2.479760 42 H 2.499286 7.500280 8.826190 10.684080 8.967543 43 H 3.207751 6.965525 8.488051 10.552087 9.535297 41 42 43 41 H 0.000000 42 H 6.627424 0.000000 43 H 7.165631 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641718 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894094974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553259789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001164 -0.000000242 0.000000157 2 9 -0.000000178 -0.000001882 0.000000038 3 9 -0.000001000 0.000000705 -0.000000218 4 8 0.000000941 0.000000363 0.000000071 5 1 0.000001061 0.000000401 0.000000151 6 7 0.000000010 0.000001179 -0.000000097 7 7 0.000000766 0.000000879 0.000000071 8 7 0.000000207 0.000001170 0.000000028 9 7 0.000000121 0.000000027 -0.000000017 10 7 -0.000000759 -0.000000828 -0.000000086 11 6 0.000000569 0.000000917 0.000000045 12 6 -0.000000291 0.000001435 -0.000000074 13 6 0.000000139 0.000001274 -0.000000054 14 6 0.000000371 0.000000600 0.000000057 15 6 -0.000000210 -0.000000103 -0.000000018 16 6 -0.000000058 -0.000000740 -0.000000014 17 6 -0.000000664 -0.000001084 -0.000000065 18 6 -0.000001142 -0.000001125 -0.000000128 19 6 -0.000001541 -0.000000458 -0.000000163 20 6 -0.000001103 0.000000185 -0.000000047 21 6 -0.000000006 0.000000407 0.000000028 22 6 0.000000373 0.000000151 0.000000088 23 6 0.000001087 -0.000000530 0.000000140 24 6 0.000000528 -0.000000236 -0.000000006 25 6 0.000000197 -0.000000408 0.000000079 26 6 0.000000657 -0.000000648 0.000000166 27 6 0.000000441 -0.000000659 0.000000100 28 6 -0.000000299 -0.000000618 -0.000000016 29 6 -0.000000794 -0.000000406 -0.000000039 30 6 -0.000000503 -0.000000203 -0.000000061 31 6 -0.000000572 -0.000000720 -0.000000066 32 1 0.000000931 0.000000666 0.000000095 33 1 -0.000000708 0.000001699 -0.000000142 34 1 0.000000522 -0.000000880 0.000000098 35 1 -0.000001499 -0.000001529 -0.000000159 36 1 -0.000000395 0.000000800 -0.000000087 37 1 0.000001528 -0.000000725 0.000000226 38 1 0.000001241 -0.000000683 0.000000169 39 1 0.000000783 -0.000000882 0.000000121 40 1 -0.000001305 -0.000000316 -0.000000172 41 1 -0.000000838 -0.000000118 -0.000000124 42 1 -0.000000331 0.000001511 -0.000000087 43 1 0.000000561 0.000001654 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000046 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= 1.64D-11 DEPred=-2.34D-12 R=-6.99D+00 Trust test=-6.99D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.10152994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 0.00000 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3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00001 -0.00001 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.694572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669494 5.269947 7.278473 2 9 0 -1.115075 8.032240 3.889905 3 9 0 3.891441 9.710672 3.949345 4 8 0 3.114462 5.648251 4.846607 5 1 0 3.310371 5.419889 3.916272 6 7 0 5.280794 7.424226 0.936332 7 7 0 4.419053 6.009489 2.463443 8 7 0 4.982853 7.078422 3.075663 9 7 0 2.048227 7.513495 8.466228 10 7 0 -0.476323 9.384188 15.405923 11 6 0 4.621277 6.267854 1.183433 12 6 0 5.485271 7.908070 2.148377 13 6 0 4.947650 7.189109 4.523481 14 6 0 3.542143 6.942823 5.040574 15 6 0 2.431917 8.038004 4.930408 16 6 0 1.069213 7.566279 4.581784 17 6 0 0.118725 8.445205 4.213940 18 6 0 0.358931 9.865702 4.401103 19 6 0 1.646254 10.254523 4.347256 20 6 0 2.669028 9.406425 4.438403 21 6 0 3.080866 7.565699 6.292466 22 6 0 2.302039 6.892515 7.351515 23 6 0 1.021323 5.485254 8.851874 24 6 0 1.322193 6.728957 9.333535 25 6 0 0.937306 7.281652 10.646639 26 6 0 0.399089 6.469699 11.652139 27 6 0 0.031821 7.005716 12.875824 28 6 0 0.204941 8.373559 13.114558 29 6 0 0.748713 9.193472 12.120315 30 6 0 1.110691 8.647298 10.898911 31 6 0 -0.171881 8.933092 14.382063 32 1 0 4.280382 5.596805 0.408743 33 1 0 5.976184 8.836671 2.397702 34 1 0 0.844800 6.509538 4.642366 35 1 0 -0.460515 10.489180 4.752822 36 1 0 3.714591 8.343863 6.705539 37 1 0 0.453236 4.697161 9.323765 38 1 0 0.274069 5.404826 11.488692 39 1 0 -0.382893 6.370417 13.650164 40 1 0 0.883529 10.252711 12.308010 41 1 0 1.532873 9.275228 10.123498 42 1 0 5.318215 8.173745 4.796117 43 1 0 5.597726 6.424126 4.956795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183289 0.000000 3 F 5.978310 5.280707 0.000000 4 O 2.853948 4.948501 4.232262 0.000000 5 H 3.744243 5.139031 4.330076 0.977780 0.000000 6 N 7.609544 7.071097 4.029440 4.810129 4.096337 7 N 5.593881 6.062416 4.023063 2.740789 1.920291 8 N 5.649118 6.225551 2.980477 2.944914 2.500910 9 N 2.566653 5.587334 5.350444 4.209233 5.165103 10 N 9.358790 11.612684 12.265282 11.762232 12.730546 11 C 6.845316 6.583600 4.476151 4.009145 3.147368 12 C 6.916483 6.827365 3.005521 4.243579 3.747891 13 C 4.692491 6.153773 2.793474 2.416451 2.485865 14 C 3.363558 4.919405 2.995626 1.377117 1.907119 15 C 3.709021 3.696462 2.427038 2.486726 2.941883 16 C 3.592438 2.338147 3.600468 2.816381 3.173749 17 C 4.677446 1.340821 3.988083 4.147005 4.407691 18 C 5.578333 2.407405 3.564652 5.057501 5.358294 19 C 5.782610 3.573884 2.344135 4.860322 5.131152 20 C 5.116202 4.063087 1.351309 3.806431 4.071414 21 C 2.869609 4.857559 3.278439 2.401717 3.209902 22 C 1.743036 4.995837 4.694994 2.912522 3.871208 23 C 1.715247 5.972643 7.080009 4.522163 5.440972 24 C 2.544132 6.105074 6.669420 4.951027 5.917199 25 C 3.990940 7.101345 7.712380 6.406900 7.375326 26 C 4.709808 8.061420 9.057233 7.373146 8.331944 27 C 6.084835 9.116790 10.094330 8.707107 9.671469 28 C 6.770318 9.324868 9.968915 9.178868 10.147725 29 C 6.299629 8.518322 8.769777 8.430432 9.386604 30 C 4.982604 7.379600 7.560411 7.045550 8.000751 31 C 8.201846 10.572914 11.223048 10.607315 11.575899 32 H 7.356410 6.867372 5.441603 4.588754 3.643485 33 H 7.422333 7.291072 2.741829 4.934837 4.592060 34 H 3.027502 2.593440 4.473204 2.436164 2.791699 35 H 6.177074 2.685075 4.493459 6.018625 6.373156 36 H 3.736260 5.599158 3.081566 3.328980 4.061161 37 H 2.447567 6.565758 8.114243 5.294491 6.158452 38 H 4.437493 8.159325 9.405713 7.228027 8.158486 39 H 6.783935 9.927759 11.114546 9.500296 10.454298 40 H 7.123336 8.932491 8.899922 9.047134 9.983335 41 H 4.914785 6.885806 6.623641 6.595601 7.520159 42 H 5.282736 6.498343 2.261605 3.352193 3.519842 43 H 4.706732 6.984696 3.837676 2.603982 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626935 6.153007 0.000000 10 N 15.695698 14.242931 13.680441 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426480 12 C 1.320973 2.200158 1.341864 7.203069 14.611025 13 C 3.610250 2.432010 1.452469 4.904807 12.355784 14 C 4.483242 2.877792 2.440267 3.780550 11.381951 15 C 4.944236 3.761582 3.296688 3.595044 10.954747 16 C 5.571976 4.258214 4.221727 4.006264 11.084018 17 C 6.199360 5.243068 5.179142 4.761618 11.247055 18 C 6.495397 5.925326 5.559350 4.991176 11.046971 19 C 5.731917 5.409018 4.778856 4.963945 11.294111 20 C 4.797388 4.301421 3.553933 4.493545 11.409655 21 C 5.792053 4.344416 3.768662 2.407136 9.950658 22 C 7.092974 5.399512 5.050172 1.301008 8.877005 23 C 9.195570 7.254753 7.183071 2.305866 7.771756 24 C 9.309508 7.570095 7.258341 1.376535 6.867227 25 C 10.638434 8.983632 8.586467 2.458066 5.391641 26 C 11.814004 10.040121 9.743581 3.736201 4.832338 27 C 13.049075 11.342749 10.980035 4.875272 3.509521 28 C 13.227800 11.695888 11.193088 5.073893 2.595351 29 C 12.196371 10.810380 10.208188 4.226513 3.511738 30 C 10.869161 9.437183 8.868947 2.842962 4.834746 31 C 14.587530 13.102581 12.563668 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577837 16.182890 33 H 2.148063 3.228303 2.130207 7.348921 14.530948 34 H 5.852297 4.215808 4.461128 4.132564 11.218875 35 H 7.544679 7.008500 6.639005 5.379393 10.710267 36 H 6.048345 4.892948 4.047941 2.562480 9.713018 37 H 10.054414 8.032056 8.076299 3.348298 7.734658 38 H 11.853168 9.949956 9.785327 4.090161 5.634102 39 H 13.958130 12.179149 11.879081 5.838679 3.489159 40 H 12.516043 11.288062 10.588521 4.859950 3.492936 41 H 10.093421 8.813145 8.148637 2.473022 5.652677 42 H 3.932063 3.306639 2.066921 4.959684 12.149479 43 H 4.155090 2.788907 2.084426 5.108990 12.443484 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539106 0.000000 14 C 4.061729 3.615557 1.517726 0.000000 15 C 4.686848 4.132741 2.686099 1.563380 0.000000 16 C 5.084471 5.053697 3.897169 2.591248 1.483585 17 C 5.847889 5.775368 4.999211 3.828872 2.455605 18 C 6.439371 5.931818 5.313706 4.368636 2.813879 19 C 5.895258 5.007890 4.508552 3.878459 2.422869 20 C 4.925112 3.926896 3.180542 2.682214 1.473387 21 C 5.491765 4.803318 2.599233 1.472408 1.580952 22 C 6.619237 6.183605 3.883942 2.623136 2.681561 23 C 8.507474 8.410336 6.087212 4.796358 4.887146 24 C 8.804585 8.387373 6.040886 4.837709 4.725739 25 C 10.205473 9.659029 7.320143 6.190957 5.956612 26 C 11.289881 10.874726 8.486738 7.335900 7.195390 27 C 12.582510 12.067829 9.693330 8.585888 8.363953 28 C 12.895338 12.180135 9.884473 8.852860 8.488364 29 C 11.965424 11.114261 8.908447 7.936713 7.474158 30 C 10.600778 9.810977 7.582525 6.567901 6.143282 31 C 14.292714 13.517289 11.244675 10.247856 9.844527 32 H 1.080122 3.133693 4.462258 4.879613 5.460928 33 H 3.147863 1.079565 2.879458 4.061525 4.428803 34 H 5.126831 5.450673 4.160448 2.760791 2.222187 35 H 7.508978 6.985531 6.339663 5.355439 3.795520 36 H 5.968713 4.908457 2.759578 2.182833 2.211310 37 H 9.279258 9.333676 7.032232 5.738473 5.863275 38 H 11.217905 10.984732 8.575558 7.390803 7.389250 39 H 13.433972 13.003493 10.601004 9.479378 9.313331 40 H 12.393790 11.396996 9.300625 8.416603 7.856935 41 H 9.925084 9.005172 6.882789 5.942508 5.413611 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900786 3.178357 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640677 3.723987 4.034377 3.615485 2.644888 22 C 3.105676 4.125782 4.617406 4.556175 3.865313 23 C 4.750434 5.575520 6.279845 6.589996 6.129375 24 C 4.831588 5.532096 5.924181 6.115359 5.739784 25 C 6.072963 6.588136 6.783697 7.001628 6.786436 26 C 7.186200 7.701170 8.006995 8.321156 8.112643 27 C 8.377441 8.781111 8.950275 9.268097 9.160150 28 C 8.614342 8.901323 8.841634 9.081904 9.078227 29 C 7.718803 7.966652 7.758225 7.896319 7.921157 30 C 6.409089 6.761189 6.653658 6.767141 6.689010 31 C 9.972660 10.183968 10.038480 10.283440 10.352351 32 H 5.621807 6.317618 7.038480 6.644160 5.774758 33 H 5.519282 6.145062 6.051946 4.955740 3.927640 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158245 3.326449 36 H 3.480372 4.375910 4.345903 3.672892 2.713327 37 H 5.576526 6.345867 7.138298 7.554681 7.138183 38 H 7.280763 7.886066 8.374994 8.740856 8.453118 39 H 9.261437 9.674641 9.915263 10.283376 10.167994 40 H 8.182051 8.328623 7.933735 7.997209 8.113872 41 H 5.817738 6.132832 5.871337 5.859765 5.798997 42 H 4.297554 5.239019 5.254832 4.244339 2.943748 43 H 4.685357 5.886938 6.292711 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217037 1.367230 0.000000 25 C 4.861517 3.587724 2.540726 1.475755 0.000000 26 C 6.092556 4.721796 3.032786 2.509036 1.399992 27 C 7.276734 5.973667 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213373 4.271897 2.796291 29 C 6.484782 5.518032 4.950546 3.764155 2.421228 30 C 5.125503 4.133110 3.767874 2.484989 1.399533 31 C 8.825627 7.727408 6.625278 5.707723 4.232132 32 H 6.319303 7.334494 9.050987 9.470194 10.900889 33 H 5.016715 6.466788 8.799942 8.614399 9.790472 34 H 2.972927 3.099953 4.335929 4.720500 6.054421 35 H 4.843411 5.226941 6.636064 6.188720 6.854139 36 H 1.085254 2.125794 4.475723 3.903569 4.936990 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288739 4.841706 2.741836 2.737990 2.161345 39 H 8.219613 6.866908 5.077295 4.655014 3.405061 40 H 6.945148 6.153854 5.890035 4.632145 3.404443 41 H 4.471641 3.735348 4.030213 2.674308 2.145395 42 H 2.759441 4.155590 6.491566 6.216411 7.363206 43 H 3.069494 4.100686 6.082481 6.126088 7.404673 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926455 13.246261 13.629282 12.750280 11.375241 33 H 11.061246 12.185192 12.180834 11.044590 9.796910 34 H 7.024042 8.288364 8.698393 7.945594 6.617030 35 H 8.030923 8.852123 8.650856 7.577667 6.605727 36 H 6.242908 7.309299 7.307123 6.232020 4.945376 37 H 2.926798 4.257246 5.286555 5.303283 4.303128 38 H 1.084573 2.132058 3.385498 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608520 9.725838 9.766368 8.692760 7.427760 43 H 8.476764 9.696833 9.971534 9.082853 7.770761 31 32 33 34 35 31 C 0.000000 32 H 15.040184 0.000000 33 H 13.469703 4.162744 0.000000 34 H 10.088060 5.528098 6.065077 0.000000 35 H 9.758432 8.079757 7.050424 4.189702 0.000000 36 H 8.624435 6.893192 4.890309 3.982101 5.083994 37 H 6.627236 9.743409 9.777978 5.035229 7.434779 38 H 4.584662 11.783577 11.266667 6.958326 8.471258 39 H 2.673482 14.059867 13.158198 9.092140 9.804740 40 H 2.675253 13.221521 11.231852 8.530823 7.677449 41 H 4.599849 10.745049 8.923187 6.177807 5.855889 42 H 11.072855 5.192954 2.573867 4.775423 6.225499 43 H 11.332208 4.806728 3.537311 4.764081 7.298531 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584352 2.284688 0.000000 39 H 8.301306 4.713451 2.456812 0.000000 40 H 6.560967 6.320996 4.954262 4.298536 0.000000 41 H 4.160502 4.771151 4.292826 4.954337 2.479760 42 H 2.499288 7.500283 8.826148 10.684043 8.967556 43 H 3.207755 6.965530 8.487990 10.552030 9.535306 41 42 43 41 H 0.000000 42 H 6.627448 0.000000 43 H 7.165656 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237885 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9881452810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9540617814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000078 0.000052 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3276 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 1229. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001342 -0.000000175 0.000000066 2 9 -0.000000315 -0.000001835 -0.000000005 3 9 -0.000001297 0.000000784 -0.000000135 4 8 0.000001045 0.000000453 0.000000383 5 1 0.000001170 0.000000400 0.000000035 6 7 -0.000000265 0.000001306 0.000000170 7 7 0.000000646 0.000000962 -0.000000007 8 7 0.000000172 0.000001293 0.000000121 9 7 0.000000034 0.000000042 -0.000000017 10 7 -0.000000823 -0.000000791 -0.000000015 11 6 0.000000858 0.000000802 -0.000000134 12 6 -0.000000096 0.000001314 -0.000000255 13 6 0.000000249 0.000001378 0.000000030 14 6 0.000000013 0.000000001 -0.000000059 15 6 -0.000000018 0.000000585 0.000000099 16 6 0.000000009 -0.000000792 0.000000179 17 6 -0.000000416 -0.000001531 0.000000106 18 6 -0.000001224 -0.000000781 -0.000000171 19 6 -0.000001218 -0.000000789 -0.000000089 20 6 -0.000001148 0.000000131 -0.000000288 21 6 -0.000000019 0.000000552 -0.000000442 22 6 0.000000230 0.000000050 0.000000107 23 6 0.000001197 -0.000000458 0.000000207 24 6 0.000000376 -0.000000325 0.000000170 25 6 0.000000271 -0.000000407 -0.000000059 26 6 0.000000641 -0.000000571 0.000000129 27 6 0.000000391 -0.000000886 -0.000000036 28 6 -0.000000338 -0.000000492 0.000000132 29 6 -0.000000663 -0.000000417 -0.000000182 30 6 -0.000000434 -0.000000256 0.000000005 31 6 -0.000000521 -0.000000748 -0.000000182 32 1 0.000000857 0.000000687 0.000000121 33 1 -0.000000732 0.000001596 -0.000000142 34 1 0.000000516 -0.000000749 0.000000110 35 1 -0.000001631 -0.000001487 -0.000000159 36 1 -0.000000410 0.000000716 -0.000000050 37 1 0.000001567 -0.000000692 0.000000176 38 1 0.000001138 -0.000000629 0.000000198 39 1 0.000000697 -0.000000869 0.000000103 40 1 -0.000001264 -0.000000304 -0.000000139 41 1 -0.000000818 -0.000000133 -0.000000043 42 1 -0.000000301 0.000001423 -0.000000081 43 1 0.000000533 0.000001643 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001835 RMS 0.000000693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000098 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= 2.55D-11 DEPred=-2.69D-11 R=-9.45D-01 Trust test=-9.45D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.24018068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38351 0.61649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 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0.00912 0.00000 -0.00000 0.00000 -0.00000 0.00912 D92 -3.11926 -0.00000 -0.00000 0.00000 -0.00000 -3.11926 D93 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 -0.00000 0.00000 3.13501 D97 -0.00476 -0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D99 3.12382 0.00000 0.00000 -0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 -0.00000 0.00000 3.13363 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 -0.00000 0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.035811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669537 5.269933 7.278486 2 9 0 -1.115079 8.032231 3.889948 3 9 0 3.891434 9.710671 3.949336 4 8 0 3.114471 5.648249 4.846607 5 1 0 3.310373 5.419889 3.916270 6 7 0 5.280776 7.424234 0.936319 7 7 0 4.419038 6.009498 2.463433 8 7 0 4.982847 7.078426 3.075652 9 7 0 2.048237 7.513493 8.466228 10 7 0 -0.476364 9.384204 15.405900 11 6 0 4.621256 6.267864 1.183423 12 6 0 5.485264 7.908074 2.148364 13 6 0 4.947654 7.189110 4.523470 14 6 0 3.542151 6.942821 5.040572 15 6 0 2.431923 8.038002 4.930418 16 6 0 1.069217 7.566275 4.581807 17 6 0 0.118723 8.445198 4.213971 18 6 0 0.358928 9.865696 4.401127 19 6 0 1.646250 10.254518 4.347268 20 6 0 2.669028 9.406423 4.438407 21 6 0 3.080882 7.565696 6.292469 22 6 0 2.302061 6.892509 7.351520 23 6 0 1.021359 5.485241 8.851883 24 6 0 1.322210 6.728951 9.333537 25 6 0 0.937310 7.281651 10.646636 26 6 0 0.399057 6.469706 11.652124 27 6 0 0.031778 7.005728 12.875804 28 6 0 0.204923 8.373567 13.114545 29 6 0 0.748731 9.193471 12.120314 30 6 0 1.110719 8.647292 10.898916 31 6 0 -0.171911 8.933105 14.382044 32 1 0 4.280352 5.596819 0.408733 33 1 0 5.976183 8.836672 2.397688 34 1 0 0.844805 6.509533 4.642394 35 1 0 -0.460516 10.489174 4.752852 36 1 0 3.714611 8.343859 6.705539 37 1 0 0.453283 4.697143 9.323777 38 1 0 0.274013 5.404838 11.488672 39 1 0 -0.382965 6.370436 13.650134 40 1 0 0.883566 10.252706 12.308014 41 1 0 1.532928 9.275216 10.123511 42 1 0 5.318220 8.173747 4.796106 43 1 0 5.597734 6.424128 4.956779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183297 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853943 4.948501 4.232262 0.000000 5 H 3.744239 5.139032 4.330073 0.977780 0.000000 6 N 7.609542 7.071107 4.029434 4.810130 4.096339 7 N 5.593876 6.062413 4.023053 2.740788 1.920290 8 N 5.649113 6.225555 2.980473 2.944914 2.500910 9 N 2.566653 5.587307 5.350447 4.209233 5.165102 10 N 9.358791 11.612620 12.265280 11.762232 12.730544 11 C 6.845313 6.583602 4.476141 4.009145 3.147369 12 C 6.916481 6.827376 3.005520 4.243581 3.747893 13 C 4.692484 6.153775 2.793475 2.416450 2.485865 14 C 3.363554 4.919405 2.995628 1.377117 1.907118 15 C 3.709025 3.696463 2.427038 2.486728 2.941885 16 C 3.592443 2.338147 3.600468 2.816382 3.173751 17 C 4.677455 1.340821 3.988083 4.147006 4.407692 18 C 5.578344 2.407404 3.564652 5.057502 5.358294 19 C 5.782618 3.573884 2.344135 4.860322 5.131150 20 C 5.116207 4.063087 1.351309 3.806431 4.071413 21 C 2.869608 4.857556 3.278442 2.401717 3.209902 22 C 1.743036 4.995828 4.694997 2.912522 3.871208 23 C 1.715247 5.972632 7.080012 4.522159 5.440968 24 C 2.544132 6.105045 6.669422 4.951026 5.917197 25 C 3.990940 7.101303 7.712381 6.406900 7.375325 26 C 4.709808 8.061357 9.057235 7.373149 8.331946 27 C 6.084835 9.116721 10.094330 8.707109 9.671470 28 C 6.770320 9.324811 9.968915 9.178868 10.147723 29 C 6.299630 8.518286 8.769776 8.430429 9.386601 30 C 4.982605 7.379574 7.560411 7.045546 8.000747 31 C 8.201847 10.572853 11.223047 10.607315 11.575898 32 H 7.356406 6.867370 5.441591 4.588753 3.643485 33 H 7.422332 7.291088 2.741836 4.934840 4.592063 34 H 3.027503 2.593440 4.473205 2.436165 2.791703 35 H 6.177089 2.685075 4.493459 6.018628 6.373156 36 H 3.736257 5.599158 3.081573 3.328980 4.061161 37 H 2.447567 6.565750 8.114245 5.294486 6.158447 38 H 4.437494 8.159251 9.405718 7.228034 8.158491 39 H 6.783935 9.927678 11.114546 9.500300 10.454300 40 H 7.123337 8.932465 8.899919 9.047129 9.983330 41 H 4.914786 6.885802 6.623641 6.595596 7.520153 42 H 5.282729 6.498345 2.261609 3.352193 3.519842 43 H 4.706720 6.984696 3.837678 2.603981 2.706136 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626933 6.153009 0.000000 10 N 15.695697 14.242930 13.680446 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426476 12 C 1.320973 2.200158 1.341864 7.203072 14.611031 13 C 3.610250 2.432010 1.452469 4.904812 12.355795 14 C 4.483243 2.877789 2.440268 3.780550 11.381952 15 C 4.944239 3.761578 3.296688 3.595035 10.954730 16 C 5.571983 4.258212 4.221730 4.006244 11.083982 17 C 6.199367 5.243064 5.179144 4.761595 11.247006 18 C 6.495400 5.925320 5.559351 4.991159 11.046925 19 C 5.731916 5.409010 4.778854 4.963934 11.294081 20 C 4.797387 4.301414 3.553932 4.493540 11.409639 21 C 5.792053 4.344413 3.768662 2.407137 9.950658 22 C 7.092974 5.399509 5.050171 1.301007 8.877005 23 C 9.195569 7.254748 7.183069 2.305866 7.771758 24 C 9.309508 7.570092 7.258342 1.376535 6.867228 25 C 10.638434 8.983631 8.586470 2.458066 5.391641 26 C 11.814008 10.040124 9.743590 3.736204 4.832338 27 C 13.049078 11.342751 10.980044 4.875274 3.509521 28 C 13.227800 11.695887 11.193092 5.073892 2.595351 29 C 12.196367 10.810375 10.208186 4.226510 3.511739 30 C 10.869157 9.437177 8.868944 2.842959 4.834746 31 C 14.587529 13.102579 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182881 33 H 2.148062 3.228302 2.130206 7.348927 14.530957 34 H 5.852308 4.215809 4.461133 4.132540 11.218836 35 H 7.544681 7.008494 6.639006 5.379375 10.710211 36 H 6.048345 4.892946 4.047940 2.562486 9.713026 37 H 10.054411 8.032050 8.076295 3.348298 7.734662 38 H 11.853176 9.949964 9.785342 4.090167 5.634101 39 H 13.958135 12.179154 11.879093 5.838682 3.489159 40 H 12.516036 11.288053 10.588516 4.859945 3.492936 41 H 10.093414 8.813135 8.148629 2.473014 5.652677 42 H 3.932064 3.306639 2.066921 4.959689 12.149491 43 H 4.155090 2.788910 2.084426 5.108999 12.443506 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615559 1.517726 0.000000 15 C 4.686847 4.132746 2.686099 1.563381 0.000000 16 C 5.084474 5.053706 3.897170 2.591248 1.483585 17 C 5.847889 5.775378 4.999212 3.828872 2.455606 18 C 6.439367 5.931825 5.313707 4.368637 2.813880 19 C 5.895251 5.007894 4.508552 3.878459 2.422868 20 C 4.925106 3.926899 3.180542 2.682215 1.473387 21 C 5.491764 4.803319 2.599232 1.472408 1.580950 22 C 6.619235 6.183606 3.883942 2.623135 2.681558 23 C 8.507470 8.410335 6.087210 4.796356 4.887144 24 C 8.804583 8.387375 6.040889 4.837709 4.725732 25 C 10.205471 9.659033 7.320149 6.190957 5.956601 26 C 11.289881 10.874735 8.486754 7.335905 7.195376 27 C 12.582509 12.067838 9.693346 8.585892 8.363938 28 C 12.895335 12.180140 9.884483 8.852861 8.488349 29 C 11.965418 11.114260 8.908449 7.936710 7.474146 30 C 10.600772 9.810976 7.582524 6.567897 6.143272 31 C 14.292710 13.517294 11.244685 10.247857 9.844511 32 H 1.080122 3.133693 4.462259 4.879611 5.460925 33 H 3.147863 1.079564 2.879458 4.061529 4.428811 34 H 5.126838 5.450684 4.160449 2.760790 2.222187 35 H 7.508974 6.985537 6.339664 5.355440 3.795520 36 H 5.968712 4.908458 2.759577 2.182833 2.211310 37 H 9.279254 9.333674 7.032228 5.738469 5.863273 38 H 11.217910 10.984747 8.575581 7.390812 7.389238 39 H 13.433974 13.003505 10.601025 9.479384 9.313315 40 H 12.393781 11.396991 9.300621 8.416598 7.856924 41 H 9.925075 9.005166 6.882780 5.942500 5.413605 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900788 3.178355 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723985 4.034378 3.615486 2.644890 22 C 3.105668 4.125775 4.617404 4.556174 3.865314 23 C 4.750425 5.575512 6.279843 6.589997 6.129376 24 C 4.831568 5.532074 5.924166 6.115350 5.739780 25 C 6.072937 6.588104 6.783671 7.001612 6.786428 26 C 7.186164 7.701122 8.006954 8.321131 8.112631 27 C 8.377403 8.781059 8.950229 9.268068 9.160136 28 C 8.614310 8.901280 8.841595 9.081880 9.078214 29 C 7.718780 7.966624 7.758201 7.896303 7.921148 30 C 6.409070 6.761168 6.653642 6.767131 6.689004 31 C 9.972625 10.183921 10.038437 10.283412 10.352336 32 H 5.621806 6.317614 7.038472 6.644149 5.774749 33 H 5.519294 6.145077 6.051959 4.955751 3.927649 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375910 4.345907 3.672897 2.713332 37 H 5.576520 6.345863 7.138300 7.554683 7.138185 38 H 7.280724 7.886012 8.374948 8.740829 8.453106 39 H 9.261393 9.674580 9.915209 10.283342 10.167978 40 H 8.182032 8.328602 7.933718 7.997197 8.113863 41 H 5.817731 6.132828 5.871339 5.859767 5.798995 42 H 4.297555 5.239020 5.254834 4.244341 2.943749 43 H 4.685357 5.886938 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092560 4.721799 3.032785 2.509037 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213375 4.271897 2.796291 29 C 6.484780 5.518030 4.950549 3.764155 2.421228 30 C 5.125500 4.133107 3.767877 2.484989 1.399533 31 C 8.825627 7.727408 6.625280 5.707724 4.232132 32 H 6.319300 7.334490 9.050982 9.470189 10.900883 33 H 5.016718 6.466792 8.799944 8.614404 9.790478 34 H 2.972922 3.099940 4.335914 4.720475 6.054391 35 H 4.843412 5.226940 6.636065 6.188704 6.854109 36 H 1.085254 2.125795 4.475723 3.903574 4.936996 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288748 4.841711 2.741832 2.737992 2.161346 39 H 8.219618 6.866911 5.077293 4.655015 3.405061 40 H 6.945143 6.153851 5.890038 4.632145 3.404443 41 H 4.471634 3.735343 4.030217 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216415 7.363213 43 H 3.069493 4.100686 6.082479 6.126095 7.404685 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246256 13.629274 12.750271 11.375232 33 H 11.061259 12.185205 12.180842 11.044592 9.796911 34 H 7.024001 8.288321 8.698357 7.945567 6.617008 35 H 8.030874 8.852067 8.650809 7.577639 6.605710 36 H 6.242921 7.309311 7.307130 6.232020 4.945375 37 H 2.926794 4.257244 5.286558 5.303289 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608537 9.725855 9.766379 8.692761 7.427759 43 H 8.476790 9.696859 9.971552 9.082859 7.770763 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469712 4.162744 0.000000 34 H 10.088022 5.528102 6.065090 0.000000 35 H 9.758380 8.079749 7.050436 4.189702 0.000000 36 H 8.624442 6.893189 4.890312 3.982097 5.083998 37 H 6.627240 9.743403 9.777978 5.035216 7.434784 38 H 4.584661 11.783576 11.266686 6.958281 8.471203 39 H 2.673483 14.059862 13.158215 9.092093 9.804674 40 H 2.675253 13.221510 11.231850 8.530801 7.677430 41 H 4.599849 10.745039 8.923182 6.177796 5.855894 42 H 11.072866 5.192954 2.573867 4.775424 6.225501 43 H 11.332228 4.806731 3.537307 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584370 2.284675 0.000000 39 H 8.301321 4.713447 2.456811 0.000000 40 H 6.560963 6.321004 4.954261 4.298536 0.000000 41 H 4.160493 4.771159 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826172 10.684065 8.967552 43 H 3.207753 6.965524 8.488025 10.552064 9.535305 41 42 43 41 H 0.000000 42 H 6.627437 0.000000 43 H 7.165645 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889272648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548437541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000049 -0.000031 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1274 227. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001198 -0.000000183 0.000000096 2 9 -0.000000369 -0.000001901 -0.000000006 3 9 -0.000001112 0.000000766 -0.000000168 4 8 0.000001006 0.000000407 0.000000209 5 1 0.000001098 0.000000382 0.000000050 6 7 -0.000000074 0.000001219 0.000000029 7 7 0.000000716 0.000000834 0.000000006 8 7 0.000000177 0.000001269 0.000000022 9 7 0.000000098 -0.000000036 0.000000103 10 7 -0.000000744 -0.000000847 -0.000000119 11 6 0.000000652 0.000000862 0.000000012 12 6 -0.000000214 0.000001419 -0.000000133 13 6 0.000000136 0.000001289 0.000000024 14 6 0.000000232 0.000000583 -0.000000067 15 6 -0.000000346 -0.000000054 -0.000000026 16 6 -0.000000032 -0.000000671 0.000000061 17 6 -0.000000217 -0.000001309 0.000000032 18 6 -0.000001388 -0.000001117 -0.000000108 19 6 -0.000001457 -0.000000323 -0.000000160 20 6 -0.000000904 -0.000000069 -0.000000093 21 6 -0.000000028 0.000000436 -0.000000122 22 6 0.000000310 0.000000065 0.000000035 23 6 0.000001117 -0.000000381 0.000000157 24 6 0.000000476 -0.000000253 0.000000146 25 6 0.000000236 -0.000000385 0.000000005 26 6 0.000000722 -0.000000554 0.000000007 27 6 0.000000433 -0.000000986 0.000000021 28 6 -0.000000236 -0.000000663 -0.000000179 29 6 -0.000000653 -0.000000273 -0.000000339 30 6 -0.000000516 -0.000000370 -0.000000067 31 6 -0.000000719 -0.000000514 0.000000382 32 1 0.000000938 0.000000673 0.000000117 33 1 -0.000000744 0.000001667 -0.000000141 34 1 0.000000538 -0.000000731 0.000000085 35 1 -0.000001514 -0.000001501 -0.000000161 36 1 -0.000000364 0.000000808 -0.000000053 37 1 0.000001517 -0.000000736 0.000000208 38 1 0.000001232 -0.000000680 0.000000219 39 1 0.000000776 -0.000000901 0.000000206 40 1 -0.000001336 -0.000000256 -0.000000131 41 1 -0.000000892 -0.000000102 -0.000000093 42 1 -0.000000334 0.000001486 -0.000000089 43 1 0.000000588 0.000001631 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000689 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 0.000000069 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= -7.28D-12 DEPred=-4.04D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.94138507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52223 0.47777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 -0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.106777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669520 5.269939 7.278480 2 9 0 -1.115076 8.032237 3.889929 3 9 0 3.891439 9.710672 3.949343 4 8 0 3.114466 5.648250 4.846607 5 1 0 3.310372 5.419889 3.916271 6 7 0 5.280782 7.424230 0.936324 7 7 0 4.419043 6.009493 2.463437 8 7 0 4.982849 7.078423 3.075657 9 7 0 2.048233 7.513494 8.466228 10 7 0 -0.476348 9.384196 15.405910 11 6 0 4.621263 6.267860 1.183427 12 6 0 5.485266 7.908071 2.148369 13 6 0 4.947653 7.189108 4.523475 14 6 0 3.542147 6.942822 5.040573 15 6 0 2.431921 8.038004 4.930414 16 6 0 1.069216 7.566279 4.581799 17 6 0 0.118725 8.445203 4.213957 18 6 0 0.358931 9.865700 4.401115 19 6 0 1.646254 10.254522 4.347262 20 6 0 2.669029 9.406425 4.438406 21 6 0 3.080876 7.565697 6.292468 22 6 0 2.302052 6.892512 7.351518 23 6 0 1.021344 5.485246 8.851879 24 6 0 1.322203 6.728953 9.333536 25 6 0 0.937309 7.281651 10.646637 26 6 0 0.399074 6.469702 11.652132 27 6 0 0.031800 7.005722 12.875814 28 6 0 0.204930 8.373563 13.114550 29 6 0 0.748719 9.193472 12.120313 30 6 0 1.110703 8.647295 10.898913 31 6 0 -0.171899 8.933099 14.382052 32 1 0 4.280362 5.596812 0.408737 33 1 0 5.976183 8.836671 2.397694 34 1 0 0.844803 6.509538 4.642385 35 1 0 -0.460514 10.489180 4.752835 36 1 0 3.714604 8.343860 6.705539 37 1 0 0.453263 4.697150 9.323772 38 1 0 0.274044 5.404831 11.488683 39 1 0 -0.382928 6.370426 13.650149 40 1 0 0.883543 10.252709 12.308009 41 1 0 1.532897 9.275222 10.123503 42 1 0 5.318219 8.173744 4.796111 43 1 0 5.597729 6.424124 4.956786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183295 0.000000 3 F 5.978311 5.280708 0.000000 4 O 2.853944 4.948500 4.232262 0.000000 5 H 3.744240 5.139032 4.330076 0.977780 0.000000 6 N 7.609542 7.071100 4.029438 4.810129 4.096338 7 N 5.593877 6.062413 4.023059 2.740788 1.920290 8 N 5.649115 6.225552 2.980476 2.944914 2.500910 9 N 2.566653 5.587319 5.350444 4.209233 5.165102 10 N 9.358791 11.612647 12.265279 11.762232 12.730545 11 C 6.845313 6.583599 4.476147 4.009145 3.147368 12 C 6.916481 6.827369 3.005521 4.243580 3.747892 13 C 4.692486 6.153774 2.793474 2.416450 2.485864 14 C 3.363555 4.919404 2.995627 1.377117 1.907118 15 C 3.709023 3.696462 2.427038 2.486728 2.941885 16 C 3.592441 2.338147 3.600468 2.816381 3.173751 17 C 4.677453 1.340821 3.988083 4.147005 4.407692 18 C 5.578342 2.407404 3.564652 5.057502 5.358294 19 C 5.782616 3.573884 2.344135 4.860322 5.131152 20 C 5.116205 4.063087 1.351309 3.806431 4.071414 21 C 2.869608 4.857558 3.278440 2.401717 3.209902 22 C 1.743036 4.995832 4.694995 2.912522 3.871208 23 C 1.715247 5.972638 7.080010 4.522160 5.440969 24 C 2.544132 6.105058 6.669420 4.951026 5.917198 25 C 3.990940 7.101322 7.712379 6.406899 7.375325 26 C 4.709808 8.061387 9.057233 7.373147 8.331945 27 C 6.084835 9.116753 10.094328 8.707108 9.671469 28 C 6.770319 9.324835 9.968914 9.178867 10.147724 29 C 6.299629 8.518299 8.769774 8.430430 9.386602 30 C 4.982604 7.379582 7.560409 7.045547 8.000749 31 C 8.201847 10.572879 11.223046 10.607315 11.575898 32 H 7.356407 6.867368 5.441598 4.588753 3.643485 33 H 7.422331 7.291079 2.741833 4.934838 4.592061 34 H 3.027501 2.593440 4.473205 2.436164 2.791703 35 H 6.177087 2.685075 4.493459 6.018627 6.373157 36 H 3.736258 5.599159 3.081568 3.328980 4.061161 37 H 2.447567 6.565755 8.114243 5.294487 6.158448 38 H 4.437494 8.159288 9.405715 7.228030 8.158488 39 H 6.783935 9.927717 11.114545 9.500297 10.454299 40 H 7.123337 8.932472 8.899919 9.047131 9.983332 41 H 4.914785 6.885798 6.623639 6.595598 7.520156 42 H 5.282731 6.498345 2.261607 3.352193 3.519842 43 H 4.706723 6.984695 3.837677 2.603981 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626934 6.153009 0.000000 10 N 15.695697 14.242930 13.680444 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426477 12 C 1.320973 2.200158 1.341865 7.203071 14.611029 13 C 3.610250 2.432010 1.452469 4.904810 12.355791 14 C 4.483242 2.877790 2.440267 3.780550 11.381951 15 C 4.944237 3.761580 3.296689 3.595039 10.954737 16 C 5.571979 4.258213 4.221729 4.006252 11.083996 17 C 6.199362 5.243065 5.179142 4.761606 11.247027 18 C 6.495395 5.925322 5.559350 4.991169 11.046947 19 C 5.731914 5.409013 4.778854 4.963940 11.294096 20 C 4.797387 4.301417 3.553933 4.493542 11.409646 21 C 5.792052 4.344414 3.768662 2.407137 9.950658 22 C 7.092973 5.399510 5.050171 1.301007 8.877005 23 C 9.195568 7.254749 7.183069 2.305866 7.771757 24 C 9.309507 7.570093 7.258341 1.376535 6.867228 25 C 10.638433 8.983631 8.586469 2.458066 5.391641 26 C 11.814005 10.040122 9.743585 3.736203 4.832338 27 C 13.049076 11.342750 10.980039 4.875273 3.509521 28 C 13.227800 11.695887 11.193091 5.073892 2.595351 29 C 12.196369 10.810377 10.208188 4.226512 3.511739 30 C 10.869159 9.437180 8.868946 2.842960 4.834747 31 C 14.587529 13.102580 12.563671 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182885 33 H 2.148062 3.228303 2.130206 7.348925 14.530954 34 H 5.852303 4.215810 4.461132 4.132548 11.218849 35 H 7.544677 7.008496 6.639005 5.379387 10.710240 36 H 6.048344 4.892947 4.047940 2.562484 9.713023 37 H 10.054411 8.032051 8.076296 3.348298 7.734661 38 H 11.853171 9.949960 9.785334 4.090164 5.634102 39 H 13.958132 12.179151 11.879087 5.838680 3.489160 40 H 12.516039 11.288058 10.588519 4.859947 3.492936 41 H 10.093417 8.813140 8.148634 2.473018 5.652677 42 H 3.932064 3.306639 2.066921 4.959687 12.149487 43 H 4.155090 2.788908 2.084426 5.108995 12.443498 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686848 4.132744 2.686099 1.563381 0.000000 16 C 5.084473 5.053702 3.897170 2.591247 1.483585 17 C 5.847887 5.775372 4.999211 3.828872 2.455605 18 C 6.439367 5.931820 5.313707 4.368637 2.813880 19 C 5.895253 5.007891 4.508552 3.878460 2.422869 20 C 4.925109 3.926897 3.180543 2.682215 1.473386 21 C 5.491764 4.803318 2.599233 1.472408 1.580951 22 C 6.619236 6.183605 3.883942 2.623135 2.681560 23 C 8.507471 8.410335 6.087210 4.796356 4.887145 24 C 8.804583 8.387374 6.040887 4.837709 4.725735 25 C 10.205471 9.659031 7.320146 6.190957 5.956605 26 C 11.289880 10.874730 8.486746 7.335902 7.195382 27 C 12.582509 12.067833 9.693338 8.585890 8.363944 28 C 12.895336 12.180138 9.884479 8.852861 8.488355 29 C 11.965420 11.114261 8.908449 7.936711 7.474150 30 C 10.600774 9.810977 7.582526 6.567899 6.143275 31 C 14.292712 13.517292 11.244681 10.247857 9.844518 32 H 1.080122 3.133693 4.462258 4.879611 5.460926 33 H 3.147863 1.079564 2.879459 4.061527 4.428807 34 H 5.126836 5.450680 4.160449 2.760790 2.222187 35 H 7.508973 6.985532 6.339664 5.355440 3.795521 36 H 5.968713 4.908457 2.759577 2.182833 2.211310 37 H 9.279255 9.333674 7.032229 5.738470 5.863274 38 H 11.217907 10.984740 8.575569 7.390808 7.389243 39 H 13.433972 13.003499 10.601015 9.479381 9.313322 40 H 12.393785 11.396994 9.300625 8.416600 7.856927 41 H 9.925079 9.005170 6.882786 5.942504 5.413605 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900787 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723986 4.034379 3.615487 2.644889 22 C 3.105671 4.125779 4.617407 4.556176 3.865314 23 C 4.750429 5.575517 6.279847 6.589999 6.129376 24 C 4.831576 5.532085 5.924176 6.115356 5.739782 25 C 6.072947 6.588119 6.783685 7.001621 6.786432 26 C 7.186180 7.701145 8.006976 8.321144 8.112637 27 C 8.377419 8.781084 8.950253 9.268083 9.160142 28 C 8.614322 8.901299 8.841614 9.081892 9.078219 29 C 7.718787 7.966634 7.758211 7.896310 7.921151 30 C 6.409075 6.761175 6.653649 6.767135 6.689006 31 C 9.972639 10.183941 10.038458 10.283426 10.352343 32 H 5.621806 6.317614 7.038473 6.644152 5.774753 33 H 5.519288 6.145069 6.051951 4.955744 3.927644 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375910 4.345907 3.672897 2.713330 37 H 5.576523 6.345866 7.138302 7.554685 7.138185 38 H 7.280742 7.886039 8.374974 8.740844 8.453112 39 H 9.261413 9.674610 9.915238 10.283360 10.167986 40 H 8.182036 8.328608 7.933724 7.997202 8.113866 41 H 5.817729 6.132825 5.871336 5.859765 5.798995 42 H 4.297554 5.239020 5.254834 4.244341 2.943749 43 H 4.685357 5.886938 6.292712 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092558 4.721797 3.032785 2.509036 1.399992 27 C 7.276736 5.973668 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213374 4.271897 2.796291 29 C 6.484781 5.518031 4.950548 3.764154 2.421228 30 C 5.125502 4.133108 3.767875 2.484989 1.399533 31 C 8.825628 7.727408 6.625280 5.707724 4.232132 32 H 6.319301 7.334491 9.050983 9.470190 10.900885 33 H 5.016716 6.466790 8.799942 8.614402 9.790475 34 H 2.972923 3.099944 4.335918 4.720483 6.054401 35 H 4.843414 5.226944 6.636069 6.188716 6.854127 36 H 1.085254 2.125795 4.475723 3.903572 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288744 4.841708 2.741835 2.737991 2.161345 39 H 8.219616 6.866909 5.077294 4.655014 3.405061 40 H 6.945146 6.153852 5.890036 4.632145 3.404443 41 H 4.471638 3.735346 4.030215 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216413 7.363210 43 H 3.069493 4.100685 6.082479 6.126091 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926452 13.246257 13.629277 12.750274 11.375235 33 H 11.061252 12.185199 12.180839 11.044592 9.796912 34 H 7.024017 8.288337 8.698369 7.945574 6.617012 35 H 8.030902 8.852098 8.650834 7.577653 6.605719 36 H 6.242915 7.309306 7.307128 6.232021 4.945377 37 H 2.926796 4.257245 5.286556 5.303286 4.303131 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608529 9.725847 9.766375 8.692762 7.427761 43 H 8.476777 9.696847 9.971545 9.082858 7.770764 31 32 33 34 35 31 C 0.000000 32 H 15.040179 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088035 5.528102 6.065084 0.000000 35 H 9.758407 8.079749 7.050428 4.189702 0.000000 36 H 8.624440 6.893190 4.890310 3.982098 5.084000 37 H 6.627238 9.743404 9.777977 5.035220 7.434787 38 H 4.584662 11.783575 11.266676 6.958300 8.471235 39 H 2.673483 14.059863 13.158207 9.092112 9.804711 40 H 2.675253 13.221514 11.231852 8.530805 7.677438 41 H 4.599850 10.745043 8.923186 6.177795 5.855891 42 H 11.072863 5.192954 2.573867 4.775424 6.225502 43 H 11.332220 4.806730 3.537310 4.764080 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584361 2.284682 0.000000 39 H 8.301314 4.713449 2.456811 0.000000 40 H 6.560967 6.321000 4.954262 4.298536 0.000000 41 H 4.160500 4.771155 4.292826 4.954337 2.479760 42 H 2.499287 7.500281 8.826160 10.684055 8.967557 43 H 3.207754 6.965525 8.488007 10.552048 9.535308 41 42 43 41 H 0.000000 42 H 6.627445 0.000000 43 H 7.165653 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886110061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545275011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000023 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1238 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2874 557. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001246 -0.000000242 0.000000174 2 9 -0.000000258 -0.000001869 0.000000043 3 9 -0.000001276 0.000000686 -0.000000151 4 8 0.000001018 0.000000337 0.000000153 5 1 0.000001068 0.000000433 0.000000131 6 7 -0.000000085 0.000001274 -0.000000041 7 7 0.000000747 0.000000965 0.000000075 8 7 0.000000131 0.000001193 -0.000000014 9 7 0.000000105 0.000000058 -0.000000088 10 7 -0.000000798 -0.000000813 -0.000000081 11 6 0.000000644 0.000000859 0.000000028 12 6 -0.000000195 0.000001313 -0.000000060 13 6 0.000000234 0.000001314 -0.000000045 14 6 0.000000208 0.000000319 -0.000000002 15 6 -0.000000047 0.000000263 0.000000095 16 6 -0.000000042 -0.000000781 0.000000067 17 6 -0.000000635 -0.000001292 -0.000000050 18 6 -0.000001144 -0.000000923 -0.000000121 19 6 -0.000001341 -0.000000678 -0.000000136 20 6 -0.000001001 0.000000283 -0.000000249 21 6 0.000000019 0.000000484 -0.000000107 22 6 0.000000278 0.000000156 0.000000088 23 6 0.000001140 -0.000000501 0.000000149 24 6 0.000000455 -0.000000321 0.000000040 25 6 0.000000231 -0.000000398 0.000000049 26 6 0.000000619 -0.000000583 0.000000158 27 6 0.000000395 -0.000000659 0.000000048 28 6 -0.000000321 -0.000000593 0.000000029 29 6 -0.000000749 -0.000000439 -0.000000007 30 6 -0.000000441 -0.000000245 -0.000000010 31 6 -0.000000524 -0.000000766 -0.000000170 32 1 0.000000897 0.000000664 0.000000076 33 1 -0.000000713 0.000001690 -0.000000139 34 1 0.000000506 -0.000000892 0.000000092 35 1 -0.000001578 -0.000001496 -0.000000134 36 1 -0.000000403 0.000000764 -0.000000074 37 1 0.000001548 -0.000000730 0.000000206 38 1 0.000001168 -0.000000674 0.000000174 39 1 0.000000719 -0.000000864 0.000000093 40 1 -0.000001263 -0.000000323 -0.000000151 41 1 -0.000000790 -0.000000114 -0.000000096 42 1 -0.000000330 0.000001490 -0.000000081 43 1 0.000000559 0.000001648 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000056 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.77D-11 DEPred=-2.11D-11 R= 8.42D-01 Trust test= 8.42D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.03663544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56674 0.43326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 0.00000 2.74477 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0.02305 D91 0.00912 0.00000 -0.00000 -0.00000 -0.00000 0.00912 D92 -3.11926 -0.00000 -0.00000 -0.00000 -0.00000 -3.11926 D93 3.13366 -0.00000 0.00000 -0.00000 -0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13501 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D99 3.12382 0.00000 0.00000 0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 -0.00000 0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 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=-7.636546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669528 5.269936 7.278482 2 9 0 -1.115079 8.032235 3.889941 3 9 0 3.891436 9.710672 3.949338 4 8 0 3.114469 5.648249 4.846607 5 1 0 3.310373 5.419889 3.916270 6 7 0 5.280780 7.424231 0.936322 7 7 0 4.419042 6.009495 2.463435 8 7 0 4.982849 7.078425 3.075654 9 7 0 2.048236 7.513493 8.466228 10 7 0 -0.476356 9.384200 15.405904 11 6 0 4.621261 6.267861 1.183425 12 6 0 5.485265 7.908072 2.148366 13 6 0 4.947653 7.189109 4.523472 14 6 0 3.542149 6.942822 5.040572 15 6 0 2.431922 8.038003 4.930416 16 6 0 1.069216 7.566277 4.581804 17 6 0 0.118724 8.445201 4.213966 18 6 0 0.358930 9.865699 4.401124 19 6 0 1.646252 10.254520 4.347266 20 6 0 2.669029 9.406424 4.438407 21 6 0 3.080879 7.565696 6.292468 22 6 0 2.302056 6.892511 7.351519 23 6 0 1.021351 5.485244 8.851881 24 6 0 1.322206 6.728952 9.333537 25 6 0 0.937310 7.281651 10.646636 26 6 0 0.399066 6.469704 11.652128 27 6 0 0.031790 7.005725 12.875809 28 6 0 0.204927 8.373565 13.114547 29 6 0 0.748723 9.193472 12.120312 30 6 0 1.110710 8.647294 10.898913 31 6 0 -0.171905 8.933102 14.382047 32 1 0 4.280359 5.596814 0.408735 33 1 0 5.976183 8.836672 2.397691 34 1 0 0.844804 6.509536 4.642390 35 1 0 -0.460514 10.489177 4.752848 36 1 0 3.714608 8.343859 6.705539 37 1 0 0.453271 4.697147 9.323774 38 1 0 0.274031 5.404834 11.488678 39 1 0 -0.382945 6.370430 13.650142 40 1 0 0.883552 10.252708 12.308010 41 1 0 1.532910 9.275219 10.123506 42 1 0 5.318219 8.173745 4.796108 43 1 0 5.597731 6.424126 4.956783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183294 0.000000 3 F 5.978312 5.280707 0.000000 4 O 2.853943 4.948501 4.232262 0.000000 5 H 3.744240 5.139034 4.330074 0.977780 0.000000 6 N 7.609542 7.071106 4.029435 4.810130 4.096338 7 N 5.593877 6.062416 4.023056 2.740788 1.920289 8 N 5.649114 6.225555 2.980475 2.944914 2.500910 9 N 2.566653 5.587311 5.350447 4.209233 5.165102 10 N 9.358791 11.612630 12.265281 11.762232 12.730545 11 C 6.845313 6.583604 4.476144 4.009145 3.147368 12 C 6.916481 6.827374 3.005520 4.243581 3.747892 13 C 4.692485 6.153775 2.793475 2.416450 2.485864 14 C 3.363555 4.919405 2.995628 1.377117 1.907118 15 C 3.709024 3.696463 2.427038 2.486728 2.941885 16 C 3.592441 2.338148 3.600468 2.816382 3.173752 17 C 4.677452 1.340821 3.988083 4.147006 4.407693 18 C 5.578342 2.407404 3.564652 5.057502 5.358295 19 C 5.782616 3.573884 2.344135 4.860322 5.131151 20 C 5.116206 4.063087 1.351309 3.806431 4.071414 21 C 2.869608 4.857556 3.278442 2.401717 3.209902 22 C 1.743036 4.995829 4.694997 2.912522 3.871208 23 C 1.715247 5.972632 7.080011 4.522160 5.440969 24 C 2.544132 6.105050 6.669422 4.951026 5.917198 25 C 3.990940 7.101310 7.712381 6.406900 7.375325 26 C 4.709808 8.061370 9.057235 7.373148 8.331945 27 C 6.084835 9.116735 10.094330 8.707109 9.671470 28 C 6.770319 9.324820 9.968915 9.178868 10.147724 29 C 6.299630 8.518288 8.769776 8.430430 9.386601 30 C 4.982604 7.379574 7.560411 7.045547 8.000748 31 C 8.201848 10.572863 11.223047 10.607315 11.575898 32 H 7.356407 6.867374 5.441595 4.588753 3.643485 33 H 7.422332 7.291085 2.741834 4.934839 4.592061 34 H 3.027501 2.593440 4.473205 2.436165 2.791704 35 H 6.177086 2.685075 4.493459 6.018627 6.373158 36 H 3.736257 5.599158 3.081572 3.328980 4.061161 37 H 2.447567 6.565750 8.114245 5.294487 6.158448 38 H 4.437494 8.159268 9.405717 7.228032 8.158490 39 H 6.783935 9.927695 11.114547 9.500299 10.454300 40 H 7.123337 8.932464 8.899920 9.047130 9.983331 41 H 4.914786 6.885796 6.623641 6.595597 7.520154 42 H 5.282730 6.498345 2.261608 3.352193 3.519842 43 H 4.706722 6.984696 3.837678 2.603981 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626934 6.153009 0.000000 10 N 15.695697 14.242930 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426477 12 C 1.320973 2.200158 1.341864 7.203071 14.611030 13 C 3.610250 2.432010 1.452469 4.904811 12.355793 14 C 4.483242 2.877790 2.440267 3.780550 11.381952 15 C 4.944238 3.761580 3.296689 3.595037 10.954733 16 C 5.571982 4.258214 4.221730 4.006247 11.083988 17 C 6.199367 5.243067 5.179145 4.761599 11.247014 18 C 6.495400 5.925323 5.559352 4.991162 11.046933 19 C 5.731917 5.409013 4.778855 4.963936 11.294086 20 C 4.797388 4.301417 3.553933 4.493541 11.409642 21 C 5.792053 4.344414 3.768662 2.407137 9.950658 22 C 7.092974 5.399510 5.050171 1.301007 8.877005 23 C 9.195569 7.254749 7.183069 2.305866 7.771757 24 C 9.309508 7.570093 7.258342 1.376535 6.867228 25 C 10.638434 8.983631 8.586469 2.458066 5.391641 26 C 11.814007 10.040123 9.743588 3.736203 4.832338 27 C 13.049077 11.342751 10.980041 4.875273 3.509521 28 C 13.227800 11.695887 11.193091 5.073892 2.595351 29 C 12.196368 10.810376 10.208187 4.226511 3.511739 30 C 10.869158 9.437179 8.868945 2.842959 4.834747 31 C 14.587529 13.102580 12.563672 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182884 33 H 2.148062 3.228303 2.130206 7.348926 14.530955 34 H 5.852306 4.215811 4.461133 4.132544 11.218842 35 H 7.544682 7.008497 6.639007 5.379379 10.710221 36 H 6.048345 4.892947 4.047940 2.562485 9.713025 37 H 10.054411 8.032051 8.076295 3.348298 7.734661 38 H 11.853174 9.949962 9.785338 4.090165 5.634101 39 H 13.958134 12.179153 11.879090 5.838681 3.489160 40 H 12.516037 11.288056 10.588518 4.859946 3.492936 41 H 10.093415 8.813138 8.148631 2.473016 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149489 43 H 4.155090 2.788909 2.084426 5.108997 12.443501 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686849 4.132745 2.686099 1.563381 0.000000 16 C 5.084475 5.053705 3.897170 2.591247 1.483585 17 C 5.847891 5.775376 4.999212 3.828872 2.455605 18 C 6.439370 5.931824 5.313708 4.368637 2.813880 19 C 5.895254 5.007894 4.508552 3.878459 2.422868 20 C 4.925109 3.926898 3.180543 2.682215 1.473386 21 C 5.491764 4.803319 2.599232 1.472408 1.580950 22 C 6.619236 6.183606 3.883942 2.623135 2.681559 23 C 8.507471 8.410335 6.087210 4.796356 4.887144 24 C 8.804583 8.387375 6.040888 4.837709 4.725733 25 C 10.205471 9.659032 7.320148 6.190957 5.956602 26 C 11.289881 10.874732 8.486750 7.335904 7.195379 27 C 12.582509 12.067835 9.693342 8.585891 8.363941 28 C 12.895335 12.180139 9.884481 8.852861 8.488352 29 C 11.965419 11.114261 8.908449 7.936711 7.474147 30 C 10.600773 9.810976 7.582525 6.567898 6.143273 31 C 14.292711 13.517293 11.244683 10.247857 9.844514 32 H 1.080122 3.133693 4.462259 4.879611 5.460927 33 H 3.147863 1.079564 2.879458 4.061528 4.428809 34 H 5.126838 5.450682 4.160449 2.760790 2.222187 35 H 7.508977 6.985537 6.339664 5.355440 3.795520 36 H 5.968713 4.908458 2.759577 2.182833 2.211310 37 H 9.279254 9.333674 7.032229 5.738470 5.863273 38 H 11.217908 10.984743 8.575574 7.390810 7.389241 39 H 13.433973 13.003502 10.601019 9.479382 9.313318 40 H 12.393784 11.396993 9.300623 8.416599 7.856925 41 H 9.925078 9.005168 6.882783 5.942502 5.413604 42 H 4.143625 2.666275 1.086811 2.174709 2.892607 43 H 3.900787 3.178356 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723985 4.034378 3.615486 2.644890 22 C 3.105669 4.125776 4.617404 4.556174 3.865314 23 C 4.750426 5.575512 6.279843 6.589996 6.129376 24 C 4.831571 5.532078 5.924169 6.115352 5.739780 25 C 6.072941 6.588109 6.783676 7.001615 6.786430 26 C 7.186171 7.701132 8.006963 8.321136 8.112634 27 C 8.377410 8.781069 8.950238 9.268074 9.160139 28 C 8.614315 8.901287 8.841602 9.081884 9.078216 29 C 7.718782 7.966626 7.758202 7.896305 7.921149 30 C 6.409071 6.761169 6.653642 6.767131 6.689004 31 C 9.972631 10.183928 10.038444 10.283417 10.352339 32 H 5.621808 6.317618 7.038477 6.644154 5.774753 33 H 5.519291 6.145073 6.051956 4.955748 3.927647 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375910 4.345906 3.672897 2.713331 37 H 5.576520 6.345862 7.138299 7.554682 7.138184 38 H 7.280733 7.886025 8.374960 8.740836 8.453109 39 H 9.261403 9.674594 9.915222 10.283350 10.167982 40 H 8.182032 8.328601 7.933717 7.997197 8.113863 41 H 5.817728 6.132823 5.871334 5.859763 5.798994 42 H 4.297554 5.239020 5.254833 4.244341 2.943749 43 H 4.685357 5.886938 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092559 4.721798 3.032785 2.509036 1.399992 27 C 7.276737 5.973668 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213375 4.271897 2.796291 29 C 6.484780 5.518030 4.950548 3.764155 2.421228 30 C 5.125501 4.133108 3.767876 2.484989 1.399533 31 C 8.825628 7.727408 6.625280 5.707724 4.232133 32 H 6.319301 7.334491 9.050983 9.470190 10.900885 33 H 5.016717 6.466790 8.799943 8.614403 9.790477 34 H 2.972922 3.099941 4.335915 4.720478 6.054395 35 H 4.843412 5.226940 6.636064 6.188707 6.854114 36 H 1.085254 2.125795 4.475723 3.903573 4.936995 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288746 4.841710 2.741834 2.737991 2.161346 39 H 8.219617 6.866910 5.077294 4.655014 3.405061 40 H 6.945144 6.153851 5.890037 4.632145 3.404443 41 H 4.471636 3.735344 4.030216 2.674308 2.145395 42 H 2.759440 4.155590 6.491565 6.216414 7.363212 43 H 3.069492 4.100685 6.082479 6.126093 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926452 13.246257 13.629276 12.750272 11.375234 33 H 11.061255 12.185202 12.180840 11.044592 9.796912 34 H 7.024009 8.288329 8.698362 7.945569 6.617009 35 H 8.030885 8.852079 8.650817 7.577641 6.605710 36 H 6.242917 7.309308 7.307129 6.232021 4.945376 37 H 2.926795 4.257245 5.286557 5.303287 4.303133 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608533 9.725851 9.766377 8.692762 7.427760 43 H 8.476783 9.696852 9.971548 9.082858 7.770763 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088028 5.528104 6.065087 0.000000 35 H 9.758389 8.079753 7.050433 4.189702 0.000000 36 H 8.624441 6.893190 4.890311 3.982098 5.083998 37 H 6.627239 9.743404 9.777977 5.035217 7.434782 38 H 4.584662 11.783576 11.266681 6.958291 8.471217 39 H 2.673483 14.059863 13.158210 9.092102 9.804690 40 H 2.675253 13.221513 11.231851 8.530802 7.677429 41 H 4.599850 10.745042 8.923184 6.177793 5.855887 42 H 11.072864 5.192954 2.573867 4.775424 6.225501 43 H 11.332224 4.806730 3.537308 4.764080 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584365 2.284679 0.000000 39 H 8.301317 4.713449 2.456811 0.000000 40 H 6.560965 6.321002 4.954262 4.298536 0.000000 41 H 4.160497 4.771157 4.292826 4.954337 2.479760 42 H 2.499287 7.500281 8.826166 10.684060 8.967554 43 H 3.207753 6.965525 8.488015 10.552055 9.535307 41 42 43 41 H 0.000000 42 H 6.627441 0.000000 43 H 7.165650 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237893 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9887858050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547022970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000010 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3391 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2591 823. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001190 -0.000000246 0.000000163 2 9 -0.000000193 -0.000001872 0.000000026 3 9 -0.000001238 0.000000682 -0.000000100 4 8 0.000000995 0.000000335 0.000000107 5 1 0.000001064 0.000000417 0.000000161 6 7 -0.000000044 0.000001281 -0.000000088 7 7 0.000000780 0.000000962 0.000000099 8 7 0.000000140 0.000001187 -0.000000035 9 7 0.000000111 0.000000055 -0.000000034 10 7 -0.000000764 -0.000000827 -0.000000078 11 6 0.000000632 0.000000838 0.000000050 12 6 -0.000000244 0.000001338 -0.000000012 13 6 0.000000226 0.000001324 -0.000000069 14 6 0.000000253 0.000000355 0.000000049 15 6 -0.000000059 0.000000261 0.000000053 16 6 -0.000000034 -0.000000803 0.000000078 17 6 -0.000000756 -0.000001222 -0.000000082 18 6 -0.000001079 -0.000000972 -0.000000157 19 6 -0.000001314 -0.000000697 -0.000000122 20 6 -0.000001086 0.000000325 -0.000000259 21 6 0.000000043 0.000000456 -0.000000043 22 6 0.000000306 0.000000147 0.000000070 23 6 0.000001112 -0.000000479 0.000000141 24 6 0.000000490 -0.000000328 0.000000028 25 6 0.000000209 -0.000000405 0.000000064 26 6 0.000000676 -0.000000611 0.000000150 27 6 0.000000448 -0.000000679 0.000000088 28 6 -0.000000305 -0.000000624 0.000000007 29 6 -0.000000790 -0.000000400 -0.000000041 30 6 -0.000000507 -0.000000244 -0.000000064 31 6 -0.000000566 -0.000000726 -0.000000099 32 1 0.000000904 0.000000659 0.000000066 33 1 -0.000000725 0.000001688 -0.000000148 34 1 0.000000504 -0.000000917 0.000000093 35 1 -0.000001588 -0.000001486 -0.000000150 36 1 -0.000000408 0.000000773 -0.000000084 37 1 0.000001545 -0.000000717 0.000000206 38 1 0.000001225 -0.000000679 0.000000183 39 1 0.000000777 -0.000000876 0.000000121 40 1 -0.000001306 -0.000000306 -0.000000165 41 1 -0.000000839 -0.000000105 -0.000000122 42 1 -0.000000337 0.000001491 -0.000000083 43 1 0.000000552 0.000001651 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001872 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000052 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= -5.91D-12 DEPred=-7.64D-12 R= 7.74D-01 Trust test= 7.74D-01 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.57116743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 0.00000 0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98757 R26 2.54324 0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 -0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51671 -0.00000 0.00000 0.00000 0.00000 2.51671 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 -0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 -0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 -0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.21183 D60 -2.55727 0.00000 0.00000 -0.00000 -0.00000 -2.55728 D61 2.28633 0.00000 0.00000 0.00000 0.00000 2.28633 D62 -0.05911 0.00000 0.00000 0.00000 0.00000 -0.05911 D63 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D64 -0.19985 0.00000 0.00000 -0.00000 -0.00000 -0.19985 D65 -0.02311 -0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 0.00000 0.00000 -0.00000 -0.00000 2.92439 D67 -2.82559 0.00000 0.00000 -0.00000 -0.00000 -2.82559 D68 0.51322 0.00000 0.00000 -0.00000 -0.00000 0.51322 D69 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D70 -2.43821 -0.00000 0.00000 -0.00000 -0.00000 -2.43821 D71 -0.27164 0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 0.00000 0.00000 0.00000 0.00000 2.65925 D73 2.74620 -0.00000 0.00000 0.00001 0.00001 2.74620 D74 -0.25978 -0.00000 0.00000 0.00000 0.00000 -0.25978 D75 -0.08779 0.00000 0.00000 -0.00001 -0.00001 -0.08780 D76 3.03932 -0.00000 0.00000 -0.00002 -0.00002 3.03931 D77 1.24046 0.00000 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-0.00723 D96 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.813788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669487 5.269949 7.278473 2 9 0 -1.115068 8.032252 3.889886 3 9 0 3.891455 9.710670 3.949358 4 8 0 3.114454 5.648252 4.846608 5 1 0 3.310364 5.419889 3.916273 6 7 0 5.280790 7.424225 0.936335 7 7 0 4.419047 6.009488 2.463444 8 7 0 4.982851 7.078417 3.075666 9 7 0 2.048224 7.513496 8.466229 10 7 0 -0.476321 9.384181 15.405929 11 6 0 4.621270 6.267855 1.183435 12 6 0 5.485270 7.908066 2.148381 13 6 0 4.947649 7.189101 4.523484 14 6 0 3.542141 6.942822 5.040576 15 6 0 2.431918 8.038007 4.930409 16 6 0 1.069215 7.566286 4.581781 17 6 0 0.118732 8.445214 4.213927 18 6 0 0.358941 9.865711 4.401085 19 6 0 1.646266 10.254529 4.347246 20 6 0 2.669037 9.406427 4.438404 21 6 0 3.080864 7.565699 6.292468 22 6 0 2.302035 6.892516 7.351516 23 6 0 1.021318 5.485255 8.851874 24 6 0 1.322190 6.728958 9.333536 25 6 0 0.937305 7.281652 10.646641 26 6 0 0.399114 6.469692 11.652150 27 6 0 0.031847 7.005708 12.875836 28 6 0 0.204942 8.373555 13.114561 29 6 0 0.748687 9.193475 12.120309 30 6 0 1.110664 8.647302 10.898905 31 6 0 -0.171879 8.933087 14.382068 32 1 0 4.280371 5.596808 0.408743 33 1 0 5.976186 8.836665 2.397707 34 1 0 0.844797 6.509546 4.642366 35 1 0 -0.460506 10.489194 4.752795 36 1 0 3.714591 8.343861 6.705541 37 1 0 0.453229 4.697164 9.323765 38 1 0 0.274117 5.404816 11.488709 39 1 0 -0.382845 6.370404 13.650184 40 1 0 0.883483 10.252717 12.307998 41 1 0 1.532826 9.275237 10.123484 42 1 0 5.318220 8.173734 4.796122 43 1 0 5.597720 6.424113 4.956797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978307 5.280709 0.000000 4 O 2.853946 4.948497 4.232261 0.000000 5 H 3.744241 5.139025 4.330077 0.977780 0.000000 6 N 7.609542 7.071079 4.029440 4.810128 4.096337 7 N 5.593880 6.062403 4.023064 2.740789 1.920291 8 N 5.649117 6.225542 2.980477 2.944914 2.500910 9 N 2.566653 5.587346 5.350439 4.209232 5.165102 10 N 9.358790 11.612707 12.265280 11.762232 12.730545 11 C 6.845314 6.583581 4.476152 4.009144 3.147368 12 C 6.916481 6.827351 3.005520 4.243579 3.747891 13 C 4.692489 6.153770 2.793471 2.416450 2.485864 14 C 3.363557 4.919404 2.995624 1.377117 1.907119 15 C 3.709023 3.696462 2.427038 2.486727 2.941884 16 C 3.592442 2.338147 3.600469 2.816379 3.173747 17 C 4.677456 1.340821 3.988084 4.147003 4.407686 18 C 5.578344 2.407404 3.564652 5.057499 5.358289 19 C 5.782618 3.573885 2.344135 4.860321 5.131150 20 C 5.116204 4.063087 1.351309 3.806430 4.071413 21 C 2.869609 4.857562 3.278434 2.401716 3.209902 22 C 1.743036 4.995845 4.694990 2.912522 3.871208 23 C 1.715247 5.972660 7.080006 4.522162 5.440971 24 C 2.544132 6.105090 6.669416 4.951026 5.917198 25 C 3.990939 7.101364 7.712376 6.406899 7.375325 26 C 4.709807 8.061456 9.057229 7.373143 8.331941 27 C 6.084834 9.116826 10.094326 8.707104 9.671467 28 C 6.770317 9.324889 9.968912 9.178867 10.147724 29 C 6.299628 8.518327 8.769774 8.430433 9.386605 30 C 4.982603 7.379601 7.560407 7.045550 8.000752 31 C 8.201846 10.572936 11.223046 10.607315 11.575899 32 H 7.356408 6.867350 5.441605 4.588753 3.643485 33 H 7.422331 7.291060 2.741826 4.934836 4.592060 34 H 3.027503 2.593439 4.473207 2.436162 2.791699 35 H 6.177090 2.685074 4.493458 6.018626 6.373152 36 H 3.736259 5.599162 3.081557 3.328980 4.061161 37 H 2.447568 6.565776 8.114240 5.294490 6.158451 38 H 4.437493 8.159373 9.405708 7.228021 8.158481 39 H 6.783935 9.927804 11.114542 9.500292 10.454295 40 H 7.123335 8.932484 8.899920 9.047136 9.983337 41 H 4.914784 6.885790 6.623638 6.595604 7.520161 42 H 5.282734 6.498343 2.261601 3.352193 3.519842 43 H 4.706728 6.984693 3.837673 2.603981 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194922 6.626935 6.153007 0.000000 10 N 15.695697 14.242931 13.680442 7.617889 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426479 12 C 1.320973 2.200158 1.341864 7.203067 14.611026 13 C 3.610250 2.432010 1.452469 4.904807 12.355786 14 C 4.483240 2.877791 2.440267 3.780550 11.381951 15 C 4.944232 3.761580 3.296687 3.595045 10.954750 16 C 5.571967 4.258209 4.221723 4.006268 11.084025 17 C 6.199344 5.243058 5.179134 4.761629 11.247073 18 C 6.495378 5.925315 5.559342 4.991191 11.046997 19 C 5.731901 5.409010 4.778849 4.963955 11.294129 20 C 4.797381 4.301418 3.553930 4.493547 11.409662 21 C 5.792050 4.344416 3.768662 2.407137 9.950659 22 C 7.092971 5.399511 5.050171 1.301008 8.877005 23 C 9.195568 7.254751 7.183070 2.305866 7.771755 24 C 9.309506 7.570094 7.258340 1.376535 6.867227 25 C 10.638432 8.983631 8.586467 2.458066 5.391641 26 C 11.813999 10.040117 9.743576 3.736199 4.832338 27 C 13.049071 11.342746 10.980030 4.875271 3.509521 28 C 13.227799 11.695888 11.193088 5.073893 2.595351 29 C 12.196372 10.810382 10.208192 4.226515 3.511739 30 C 10.869162 9.437185 8.868952 2.842965 4.834747 31 C 14.587529 13.102581 12.563668 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182889 33 H 2.148062 3.228303 2.130206 7.348919 14.530948 34 H 5.852293 4.215806 4.461127 4.132563 11.218875 35 H 7.544658 7.008489 6.638998 5.379414 10.710302 36 H 6.048343 4.892948 4.047941 2.562481 9.713020 37 H 10.054412 8.032055 8.076298 3.348298 7.734656 38 H 11.853160 9.949949 9.785317 4.090156 5.634103 39 H 13.958125 12.179145 11.879074 5.838677 3.489159 40 H 12.516045 11.288066 10.588529 4.859953 3.492936 41 H 10.093423 8.813149 8.148646 2.473027 5.652677 42 H 3.932064 3.306639 2.066921 4.959684 12.149480 43 H 4.155091 2.788905 2.084425 5.108991 12.443486 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615555 1.517726 0.000000 15 C 4.686845 4.132738 2.686100 1.563381 0.000000 16 C 5.084464 5.053691 3.897168 2.591247 1.483585 17 C 5.847873 5.775356 4.999209 3.828871 2.455605 18 C 6.439354 5.931804 5.313705 4.368637 2.813880 19 C 5.895245 5.007879 4.508551 3.878459 2.422869 20 C 4.925106 3.926890 3.180542 2.682214 1.473386 21 C 5.491763 4.803316 2.599234 1.472408 1.580951 22 C 6.619235 6.183603 3.883942 2.623135 2.681562 23 C 8.507472 8.410333 6.087210 4.796357 4.887149 24 C 8.804583 8.387371 6.040885 4.837709 4.725741 25 C 10.205471 9.659027 7.320142 6.190957 5.956614 26 C 11.289877 10.874720 8.486731 7.335897 7.195394 27 C 12.582507 12.067824 9.693324 8.585885 8.363958 28 C 12.895337 12.180134 9.884474 8.852861 8.488366 29 C 11.965424 11.114264 8.908454 7.936716 7.474158 30 C 10.600777 9.810980 7.582533 6.567904 6.143280 31 C 14.292713 13.517289 11.244676 10.247857 9.844530 32 H 1.080122 3.133693 4.462258 4.879612 5.460924 33 H 3.147863 1.079564 2.879459 4.061524 4.428800 34 H 5.126828 5.450671 4.160448 2.760790 2.222187 35 H 7.508959 6.985517 6.339663 5.355441 3.795521 36 H 5.968712 4.908455 2.759579 2.182833 2.211309 37 H 9.279257 9.333674 7.032230 5.738472 5.863277 38 H 11.217899 10.984722 8.575544 7.390797 7.389256 39 H 13.433968 13.003486 10.600995 9.479374 9.313338 40 H 12.393792 11.397002 9.300637 8.416608 7.856933 41 H 9.925085 9.005179 6.882804 5.942514 5.413606 42 H 4.143625 2.666275 1.086811 2.174709 2.892610 43 H 3.900786 3.178358 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759464 2.371657 1.345839 0.000000 20 C 2.442561 2.734662 2.355605 1.331783 0.000000 21 C 2.640678 3.723990 4.034383 3.615490 2.644888 22 C 3.105679 4.125790 4.617417 4.556182 3.865315 23 C 4.750440 5.575533 6.279861 6.590008 6.129379 24 C 4.831593 5.532110 5.924200 6.115371 5.739787 25 C 6.072968 6.588152 6.783719 7.001643 6.786440 26 C 7.186214 7.701199 8.007028 8.321178 8.112650 27 C 8.377454 8.781139 8.950309 9.268120 9.160158 28 C 8.614348 8.901341 8.841658 9.081922 9.078232 29 C 7.718801 7.966657 7.758236 7.896328 7.921159 30 C 6.409085 6.761191 6.653666 6.767148 6.689011 31 C 9.972667 10.183986 10.038505 10.283458 10.352358 32 H 5.621798 6.317600 7.038461 6.644145 5.774752 33 H 5.519276 6.145052 6.051933 4.955729 3.927634 34 H 1.082004 2.111288 3.399722 3.841138 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480373 4.375914 4.345910 3.672898 2.713327 37 H 5.576533 6.345881 7.138315 7.554693 7.138187 38 H 7.280783 7.886103 8.375034 8.740882 8.453126 39 H 9.261455 9.674676 9.915304 10.283403 10.168004 40 H 8.182044 8.328619 7.933738 7.997213 8.113872 41 H 5.817725 6.132819 5.871331 5.859762 5.798994 42 H 4.297555 5.239020 5.254834 4.244342 2.943750 43 H 4.685355 5.886936 6.292711 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476933 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217036 1.367230 0.000000 25 C 4.861517 3.587724 2.540725 1.475755 0.000000 26 C 6.092553 4.721794 3.032787 2.509035 1.399992 27 C 7.276732 5.973666 4.413966 3.780141 2.421841 28 C 7.447451 6.309039 5.213372 4.271896 2.796291 29 C 6.484786 5.518033 4.950544 3.764154 2.421228 30 C 5.125507 4.133111 3.767872 2.484989 1.399533 31 C 8.825628 7.727408 6.625277 5.707723 4.232132 32 H 6.319301 7.334491 9.050985 9.470191 10.900887 33 H 5.016713 6.466786 8.799940 8.614397 9.790470 34 H 2.972926 3.099951 4.335930 4.720500 6.054422 35 H 4.843419 5.226956 6.636087 6.188745 6.854168 36 H 1.085254 2.125794 4.475723 3.903569 4.936991 37 H 4.931705 3.482444 1.080043 2.209835 2.943451 38 H 6.288734 4.841702 2.741839 2.737989 2.161345 39 H 8.219610 6.866906 5.077296 4.655014 3.405061 40 H 6.945153 6.153857 5.890032 4.632145 3.404443 41 H 4.471648 3.735352 4.030210 2.674308 2.145395 42 H 2.759442 4.155590 6.491564 6.216410 7.363205 43 H 3.069495 4.100686 6.082478 6.126086 7.404672 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926453 13.246259 13.629280 12.750278 11.375239 33 H 11.061239 12.185186 12.180833 11.044594 9.796914 34 H 7.024051 8.288371 8.698393 7.945587 6.617021 35 H 8.030968 8.852169 8.650889 7.577685 6.605741 36 H 6.242903 7.309296 7.307124 6.232026 4.945383 37 H 2.926800 4.257246 5.286552 5.303279 4.303124 38 H 1.084573 2.132058 3.385498 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154580 1.084155 2.148141 41 H 3.390163 3.870290 3.394532 2.146828 1.083420 42 H 8.608512 9.725832 9.766369 8.692768 7.427769 43 H 8.476753 9.696823 9.971535 9.082863 7.770772 31 32 33 34 35 31 C 0.000000 32 H 15.040182 0.000000 33 H 13.469703 4.162744 0.000000 34 H 10.088061 5.528094 6.065075 0.000000 35 H 9.758467 8.079736 7.050411 4.189702 0.000000 36 H 8.624436 6.893190 4.890307 3.982100 5.084005 37 H 6.627234 9.743408 9.777975 5.035231 7.434802 38 H 4.584663 11.783573 11.266655 6.958342 8.471311 39 H 2.673482 14.059864 13.158190 9.092153 9.804794 40 H 2.675253 13.221520 11.231860 8.530811 7.677456 41 H 4.599850 10.745047 8.923196 6.177790 5.855884 42 H 11.072856 5.192954 2.573867 4.775424 6.225503 43 H 11.332209 4.806728 3.537313 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584341 2.284696 0.000000 39 H 8.301300 4.713454 2.456813 0.000000 40 H 6.560978 6.320991 4.954262 4.298536 0.000000 41 H 4.160517 4.771146 4.292825 4.954338 2.479761 42 H 2.499289 7.500281 8.826132 10.684032 8.967571 43 H 3.207758 6.965526 8.487968 10.552015 9.535323 41 42 43 41 H 0.000000 42 H 6.627465 0.000000 43 H 7.165677 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237884 0.0641716 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9880047009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9539212019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000055 0.000039 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1948 32. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001342 -0.000000179 0.000000065 2 9 -0.000000320 -0.000001846 0.000000014 3 9 -0.000001103 0.000000852 -0.000000247 4 8 0.000001101 0.000000495 0.000000427 5 1 0.000001148 0.000000403 -0.000000013 6 7 -0.000000310 0.000001243 0.000000099 7 7 0.000000652 0.000000977 -0.000000068 8 7 0.000000115 0.000001244 0.000000171 9 7 0.000000097 -0.000000013 -0.000000086 10 7 -0.000000819 -0.000000797 -0.000000035 11 6 0.000000864 0.000000803 -0.000000122 12 6 -0.000000055 0.000001310 -0.000000241 13 6 0.000000208 0.000001344 0.000000073 14 6 -0.000000012 0.000000030 -0.000000067 15 6 -0.000000031 0.000000332 0.000000141 16 6 -0.000000114 -0.000000725 0.000000122 17 6 -0.000000211 -0.000001399 0.000000111 18 6 -0.000001245 -0.000000847 -0.000000099 19 6 -0.000001666 -0.000000622 -0.000000129 20 6 -0.000001087 0.000000008 -0.000000146 21 6 -0.000000025 0.000000519 -0.000000476 22 6 0.000000191 0.000000120 0.000000161 23 6 0.000001183 -0.000000514 0.000000166 24 6 0.000000414 -0.000000240 0.000000128 25 6 0.000000262 -0.000000393 -0.000000018 26 6 0.000000602 -0.000000582 0.000000180 27 6 0.000000406 -0.000000811 -0.000000027 28 6 -0.000000324 -0.000000480 0.000000099 29 6 -0.000000695 -0.000000460 -0.000000127 30 6 -0.000000423 -0.000000200 0.000000049 31 6 -0.000000514 -0.000000770 -0.000000221 32 1 0.000000885 0.000000702 0.000000139 33 1 -0.000000709 0.000001654 -0.000000131 34 1 0.000000538 -0.000000715 0.000000105 35 1 -0.000001515 -0.000001555 -0.000000189 36 1 -0.000000388 0.000000741 -0.000000044 37 1 0.000001538 -0.000000733 0.000000198 38 1 0.000001134 -0.000000649 0.000000192 39 1 0.000000697 -0.000000873 0.000000092 40 1 -0.000001262 -0.000000328 -0.000000152 41 1 -0.000000815 -0.000000135 -0.000000058 42 1 -0.000000292 0.000001449 -0.000000073 43 1 0.000000559 0.000001641 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001846 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000104 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= 4.64D-11 DEPred=-1.81D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.47342192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31115 0.68885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 0.00000 2.74477 R13 2.45855 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-0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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 0.000022 0.000004 NO Predicted change in Energy=-3.844832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669522 5.269938 7.278482 2 9 0 -1.115073 8.032243 3.889924 3 9 0 3.891447 9.710670 3.949348 4 8 0 3.114463 5.648250 4.846608 5 1 0 3.310367 5.419889 3.916271 6 7 0 5.280777 7.424231 0.936324 7 7 0 4.419037 6.009495 2.463436 8 7 0 4.982848 7.078421 3.075657 9 7 0 2.048233 7.513494 8.466229 10 7 0 -0.476353 9.384195 15.405909 11 6 0 4.621255 6.267862 1.183426 12 6 0 5.485265 7.908069 2.148370 13 6 0 4.947653 7.189104 4.523475 14 6 0 3.542147 6.942821 5.040574 15 6 0 2.431923 8.038005 4.930416 16 6 0 1.069217 7.566282 4.581800 17 6 0 0.118729 8.445207 4.213954 18 6 0 0.358937 9.865705 4.401109 19 6 0 1.646261 10.254524 4.347258 20 6 0 2.669035 9.406425 4.438407 21 6 0 3.080877 7.565696 6.292469 22 6 0 2.302052 6.892511 7.351519 23 6 0 1.021347 5.485245 8.851881 24 6 0 1.322203 6.728953 9.333537 25 6 0 0.937308 7.281651 10.646638 26 6 0 0.399086 6.469699 11.652137 27 6 0 0.031810 7.005719 12.875819 28 6 0 0.204928 8.373562 13.114550 29 6 0 0.748704 9.193474 12.120309 30 6 0 1.110690 8.647297 10.898909 31 6 0 -0.171903 8.933098 14.382052 32 1 0 4.280351 5.596818 0.408735 33 1 0 5.976186 8.836667 2.397696 34 1 0 0.844802 6.509542 4.642388 35 1 0 -0.460507 10.489186 4.752826 36 1 0 3.714607 8.343857 6.705540 37 1 0 0.453266 4.697149 9.323774 38 1 0 0.274066 5.404826 11.488691 39 1 0 -0.382908 6.370421 13.650157 40 1 0 0.883519 10.252713 12.308002 41 1 0 1.532876 9.275226 10.123496 42 1 0 5.318223 8.173738 4.796112 43 1 0 5.597727 6.424117 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183303 0.000000 3 F 5.978310 5.280709 0.000000 4 O 2.853943 4.948499 4.232262 0.000000 5 H 3.744239 5.139028 4.330075 0.977780 0.000000 6 N 7.609541 7.071091 4.029436 4.810129 4.096338 7 N 5.593876 6.062405 4.023057 2.740788 1.920290 8 N 5.649113 6.225547 2.980474 2.944914 2.500910 9 N 2.566653 5.587322 5.350442 4.209233 5.165102 10 N 9.358791 11.612650 12.265278 11.762232 12.730544 11 C 6.845312 6.583588 4.476145 4.009145 3.147368 12 C 6.916480 6.827364 3.005520 4.243581 3.747892 13 C 4.692484 6.153772 2.793473 2.416450 2.485864 14 C 3.363554 4.919404 2.995626 1.377117 1.907118 15 C 3.709025 3.696463 2.427038 2.486728 2.941885 16 C 3.592445 2.338147 3.600469 2.816381 3.173749 17 C 4.677460 1.340821 3.988084 4.147004 4.407688 18 C 5.578350 2.407404 3.564653 5.057501 5.358291 19 C 5.782622 3.573884 2.344135 4.860322 5.131149 20 C 5.116208 4.063087 1.351309 3.806431 4.071413 21 C 2.869608 4.857559 3.278438 2.401717 3.209902 22 C 1.743036 4.995836 4.694993 2.912521 3.871207 23 C 1.715247 5.972646 7.080009 4.522159 5.440968 24 C 2.544132 6.105064 6.669419 4.951025 5.917197 25 C 3.990940 7.101327 7.712377 6.406899 7.375324 26 C 4.709808 8.061399 9.057231 7.373146 8.331943 27 C 6.084835 9.116764 10.094327 8.707106 9.671468 28 C 6.770319 9.324839 9.968912 9.178867 10.147723 29 C 6.299629 8.518295 8.769773 8.430431 9.386602 30 C 4.982604 7.379578 7.560408 7.045548 8.000749 31 C 8.201847 10.572883 11.223045 10.607315 11.575898 32 H 7.356406 6.867355 5.441596 4.588753 3.643485 33 H 7.422330 7.291076 2.741832 4.934839 4.592061 34 H 3.027503 2.593440 4.473206 2.436163 2.791702 35 H 6.177097 2.685074 4.493459 6.018627 6.373154 36 H 3.736257 5.599161 3.081566 3.328980 4.061160 37 H 2.447567 6.565765 8.114243 5.294486 6.158447 38 H 4.437494 8.159307 9.405713 7.228028 8.158486 39 H 6.783935 9.927732 11.114544 9.500296 10.454297 40 H 7.123336 8.932462 8.899918 9.047132 9.983333 41 H 4.914785 6.885787 6.623638 6.595599 7.520156 42 H 5.282729 6.498345 2.261606 3.352193 3.519842 43 H 4.706720 6.984694 3.837675 2.603980 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626933 6.153009 0.000000 10 N 15.695697 14.242930 13.680446 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426476 12 C 1.320973 2.200158 1.341864 7.203070 14.611030 13 C 3.610250 2.432010 1.452469 4.904811 12.355794 14 C 4.483242 2.877790 2.440267 3.780550 11.381952 15 C 4.944235 3.761578 3.296688 3.595038 10.954736 16 C 5.571975 4.258209 4.221727 4.006251 11.083995 17 C 6.199354 5.243058 5.179138 4.761608 11.247030 18 C 6.495386 5.925314 5.559345 4.991174 11.046954 19 C 5.731905 5.409006 4.778850 4.963944 11.294101 20 C 4.797382 4.301413 3.553930 4.493543 11.409647 21 C 5.792051 4.344414 3.768662 2.407137 9.950659 22 C 7.092972 5.399509 5.050171 1.301007 8.877005 23 C 9.195568 7.254748 7.183068 2.305866 7.771756 24 C 9.309506 7.570092 7.258341 1.376535 6.867228 25 C 10.638432 8.983630 8.586469 2.458066 5.391641 26 C 11.814004 10.040120 9.743584 3.736202 4.832338 27 C 13.049074 11.342748 10.980038 4.875273 3.509521 28 C 13.227799 11.695887 11.193091 5.073893 2.595351 29 C 12.196369 10.810378 10.208190 4.226513 3.511739 30 C 10.869159 9.437180 8.868949 2.842962 4.834747 31 C 14.587528 13.102580 12.563672 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182883 33 H 2.148062 3.228303 2.130206 7.348925 14.530955 34 H 5.852303 4.215808 4.461132 4.132545 11.218845 35 H 7.544666 7.008488 6.639001 5.379394 10.710250 36 H 6.048343 4.892946 4.047940 2.562485 9.713025 37 H 10.054410 8.032050 8.076295 3.348298 7.734659 38 H 11.853168 9.949957 9.785330 4.090162 5.634102 39 H 13.958130 12.179149 11.879085 5.838680 3.489159 40 H 12.516040 11.288059 10.588523 4.859949 3.492936 41 H 10.093418 8.813141 8.148638 2.473020 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149490 43 H 4.155091 2.788908 2.084426 5.108998 12.443502 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615558 1.517726 0.000000 15 C 4.686845 4.132743 2.686100 1.563382 0.000000 16 C 5.084468 5.053700 3.897169 2.591247 1.483585 17 C 5.847878 5.775367 4.999210 3.828872 2.455606 18 C 6.439356 5.931813 5.313706 4.368638 2.813880 19 C 5.895244 5.007885 4.508552 3.878460 2.422869 20 C 4.925104 3.926894 3.180542 2.682215 1.473386 21 C 5.491763 4.803318 2.599233 1.472408 1.580951 22 C 6.619235 6.183605 3.883942 2.623135 2.681560 23 C 8.507470 8.410334 6.087209 4.796356 4.887146 24 C 8.804582 8.387373 6.040888 4.837709 4.725735 25 C 10.205470 9.659031 7.320147 6.190957 5.956604 26 C 11.289879 10.874728 8.486744 7.335901 7.195383 27 C 12.582507 12.067832 9.693337 8.585889 8.363945 28 C 12.895335 12.180138 9.884481 8.852861 8.488354 29 C 11.965419 11.114263 8.908454 7.936713 7.474148 30 C 10.600773 9.810979 7.582531 6.567900 6.143272 31 C 14.292710 13.517293 11.244683 10.247857 9.844517 32 H 1.080122 3.133693 4.462258 4.879611 5.460923 33 H 3.147863 1.079564 2.879459 4.061527 4.428807 34 H 5.126834 5.450680 4.160449 2.760789 2.222187 35 H 7.508962 6.985526 6.339664 5.355442 3.795521 36 H 5.968711 4.908457 2.759578 2.182833 2.211309 37 H 9.279254 9.333673 7.032228 5.738470 5.863275 38 H 11.217904 10.984736 8.575564 7.390805 7.389245 39 H 13.433970 13.003497 10.601012 9.479379 9.313323 40 H 12.393785 11.396998 9.300632 8.416603 7.856924 41 H 9.925079 9.005173 6.882794 5.942507 5.413601 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900787 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723988 4.034382 3.615489 2.644890 22 C 3.105672 4.125783 4.617412 4.556180 3.865315 23 C 4.750432 5.575524 6.279856 6.590005 6.129379 24 C 4.831577 5.532089 5.924183 6.115361 5.739783 25 C 6.072946 6.588123 6.783693 7.001626 6.786433 26 C 7.186184 7.701155 8.006989 8.321153 8.112639 27 C 8.377422 8.781092 8.950265 9.268092 9.160145 28 C 8.614321 8.901302 8.841621 9.081898 9.078220 29 C 7.718782 7.966632 7.758213 7.896312 7.921151 30 C 6.409070 6.761172 6.653650 6.767136 6.689005 31 C 9.972638 10.183944 10.038464 10.283431 10.352344 32 H 5.621800 6.317603 7.038460 6.644142 5.774747 33 H 5.519287 6.145066 6.051947 4.955740 3.927643 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375913 4.345911 3.672900 2.713331 37 H 5.576526 6.345874 7.138312 7.554691 7.138187 38 H 7.280749 7.886054 8.374990 8.740855 8.453116 39 H 9.261418 9.674622 9.915253 10.283371 10.167990 40 H 8.182029 8.328601 7.933721 7.997201 8.113864 41 H 5.817720 6.132816 5.871330 5.859762 5.798992 42 H 4.297555 5.239021 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092557 4.721796 3.032785 2.509036 1.399992 27 C 7.276735 5.973667 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213374 4.271897 2.796291 29 C 6.484783 5.518032 4.950547 3.764155 2.421228 30 C 5.125504 4.133109 3.767875 2.484989 1.399533 31 C 8.825628 7.727408 6.625279 5.707723 4.232132 32 H 6.319299 7.334490 9.050982 9.470188 10.900883 33 H 5.016716 6.466789 8.799942 8.614401 9.790476 34 H 2.972922 3.099942 4.335918 4.720481 6.054398 35 H 4.843419 5.226951 6.636081 6.188726 6.854137 36 H 1.085254 2.125795 4.475723 3.903573 4.936995 37 H 4.931705 3.482444 1.080043 2.209836 2.943453 38 H 6.288742 4.841707 2.741835 2.737990 2.161345 39 H 8.219615 6.866908 5.077294 4.655014 3.405061 40 H 6.945148 6.153854 5.890036 4.632145 3.404443 41 H 4.471641 3.735347 4.030214 2.674308 2.145395 42 H 2.759441 4.155590 6.491564 6.216413 7.363211 43 H 3.069494 4.100686 6.082477 6.126092 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926450 13.246255 13.629275 12.750272 11.375233 33 H 11.061250 12.185198 12.180840 11.044595 9.796915 34 H 7.024018 8.288337 8.698365 7.945567 6.617005 35 H 8.030920 8.852115 8.650844 7.577656 6.605721 36 H 6.242913 7.309305 7.307129 6.232026 4.945382 37 H 2.926796 4.257245 5.286555 5.303284 4.303130 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608526 9.725846 9.766377 8.692768 7.427766 43 H 8.476774 9.696845 9.971549 9.082866 7.770771 31 32 33 34 35 31 C 0.000000 32 H 15.040177 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088031 5.528099 6.065085 0.000000 35 H 9.758417 8.079736 7.050424 4.189702 0.000000 36 H 8.624441 6.893189 4.890309 3.982097 5.084005 37 H 6.627237 9.743403 9.777976 5.035221 7.434800 38 H 4.584662 11.783574 11.266672 6.958305 8.471257 39 H 2.673483 14.059862 13.158204 9.092114 9.804731 40 H 2.675253 13.221512 11.231857 8.530796 7.677435 41 H 4.599850 10.745040 8.923191 6.177783 5.855884 42 H 11.072865 5.192954 2.573868 4.775424 6.225504 43 H 11.332224 4.806730 3.537310 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584357 2.284685 0.000000 39 H 8.301312 4.713450 2.456812 0.000000 40 H 6.560973 6.320998 4.954262 4.298536 0.000000 41 H 4.160507 4.771153 4.292826 4.954337 2.479760 42 H 2.499288 7.500279 8.826154 10.684051 8.967565 43 H 3.207756 6.965523 8.487999 10.552044 9.535320 41 42 43 41 H 0.000000 42 H 6.627454 0.000000 43 H 7.165665 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886261662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545426587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000040 -0.000027 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2086 301. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2548 1766. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001222 -0.000000165 0.000000129 2 9 -0.000000374 -0.000001887 -0.000000001 3 9 -0.000001300 0.000000722 -0.000000128 4 8 0.000001045 0.000000387 0.000000204 5 1 0.000001081 0.000000402 0.000000077 6 7 -0.000000096 0.000001251 0.000000030 7 7 0.000000725 0.000000895 0.000000018 8 7 0.000000147 0.000001261 -0.000000005 9 7 0.000000137 0.000000019 0.000000048 10 7 -0.000000809 -0.000000767 0.000000058 11 6 0.000000673 0.000000834 0.000000007 12 6 -0.000000194 0.000001371 -0.000000097 13 6 0.000000195 0.000001317 0.000000013 14 6 0.000000166 0.000000448 -0.000000061 15 6 -0.000000270 0.000000156 -0.000000014 16 6 0.000000006 -0.000000715 0.000000103 17 6 -0.000000322 -0.000001450 0.000000034 18 6 -0.000001354 -0.000000991 -0.000000139 19 6 -0.000001300 -0.000000446 -0.000000151 20 6 -0.000000826 0.000000019 -0.000000184 21 6 -0.000000022 0.000000467 -0.000000122 22 6 0.000000288 0.000000050 -0.000000009 23 6 0.000001134 -0.000000406 0.000000130 24 6 0.000000428 -0.000000342 0.000000148 25 6 0.000000245 -0.000000379 0.000000007 26 6 0.000000649 -0.000000581 0.000000161 27 6 0.000000472 -0.000000509 0.000000128 28 6 -0.000000337 -0.000000521 0.000000152 29 6 -0.000000846 -0.000000528 0.000000054 30 6 -0.000000508 -0.000000236 0.000000030 31 6 -0.000000433 -0.000000929 -0.000000564 32 1 0.000000929 0.000000674 0.000000107 33 1 -0.000000747 0.000001656 -0.000000146 34 1 0.000000531 -0.000000742 0.000000083 35 1 -0.000001579 -0.000001472 -0.000000134 36 1 -0.000000372 0.000000789 -0.000000057 37 1 0.000001525 -0.000000731 0.000000207 38 1 0.000001226 -0.000000696 0.000000190 39 1 0.000000805 -0.000000885 0.000000086 40 1 -0.000001316 -0.000000348 -0.000000204 41 1 -0.000000865 -0.000000103 -0.000000128 42 1 -0.000000339 0.000001475 -0.000000087 43 1 0.000000580 0.000001637 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000689 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 0.000000059 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= -9.55D-12 DEPred=-3.84D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.76393034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65620 0.34380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 0.00000 -0.00000 0.00000 -0.00000 2.60127 R15 2.19116 0.00000 -0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 -0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 0.00000 -0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 -0.00000 0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 -0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 -0.00000 0.00000 -0.00000 0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 -0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51671 -0.00000 0.00000 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-0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.648772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669513 5.269940 7.278479 2 9 0 -1.115072 8.032249 3.889920 3 9 0 3.891449 9.710670 3.949348 4 8 0 3.114460 5.648250 4.846607 5 1 0 3.310365 5.419889 3.916270 6 7 0 5.280781 7.424228 0.936326 7 7 0 4.419039 6.009492 2.463437 8 7 0 4.982849 7.078419 3.075658 9 7 0 2.048232 7.513494 8.466229 10 7 0 -0.476348 9.384192 15.405912 11 6 0 4.621259 6.267859 1.183427 12 6 0 5.485268 7.908067 2.148372 13 6 0 4.947652 7.189102 4.523476 14 6 0 3.542145 6.942821 5.040574 15 6 0 2.431922 8.038006 4.930415 16 6 0 1.069216 7.566285 4.581797 17 6 0 0.118730 8.445211 4.213951 18 6 0 0.358939 9.865709 4.401107 19 6 0 1.646264 10.254526 4.347258 20 6 0 2.669036 9.406426 4.438407 21 6 0 3.080875 7.565696 6.292468 22 6 0 2.302049 6.892512 7.351518 23 6 0 1.021339 5.485248 8.851879 24 6 0 1.322201 6.728954 9.333537 25 6 0 0.937308 7.281651 10.646638 26 6 0 0.399097 6.469696 11.652141 27 6 0 0.031823 7.005715 12.875824 28 6 0 0.204930 8.373561 13.114552 29 6 0 0.748695 9.193475 12.120306 30 6 0 1.110679 8.647299 10.898906 31 6 0 -0.171899 8.933095 14.382054 32 1 0 4.280356 5.596815 0.408736 33 1 0 5.976188 8.836664 2.397698 34 1 0 0.844800 6.509545 4.642385 35 1 0 -0.460505 10.489191 4.752823 36 1 0 3.714605 8.343857 6.705540 37 1 0 0.453256 4.697154 9.323771 38 1 0 0.274087 5.404822 11.488698 39 1 0 -0.382886 6.370415 13.650166 40 1 0 0.883500 10.252716 12.307997 41 1 0 1.532855 9.275230 10.123490 42 1 0 5.318222 8.173736 4.796114 43 1 0 5.597725 6.424115 4.956786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183300 0.000000 3 F 5.978310 5.280709 0.000000 4 O 2.853943 4.948499 4.232261 0.000000 5 H 3.744239 5.139028 4.330075 0.977780 0.000000 6 N 7.609541 7.071093 4.029437 4.810129 4.096338 7 N 5.593877 6.062408 4.023058 2.740788 1.920290 8 N 5.649114 6.225548 2.980475 2.944914 2.500910 9 N 2.566653 5.587325 5.350443 4.209233 5.165102 10 N 9.358790 11.612656 12.265280 11.762231 12.730544 11 C 6.845312 6.583591 4.476146 4.009145 3.147368 12 C 6.916480 6.827364 3.005520 4.243580 3.747892 13 C 4.692485 6.153772 2.793473 2.416450 2.485864 14 C 3.363555 4.919404 2.995626 1.377117 1.907118 15 C 3.709024 3.696462 2.427038 2.486728 2.941885 16 C 3.592443 2.338147 3.600469 2.816381 3.173750 17 C 4.677457 1.340821 3.988084 4.147004 4.407689 18 C 5.578348 2.407404 3.564652 5.057501 5.358291 19 C 5.782620 3.573885 2.344135 4.860322 5.131150 20 C 5.116206 4.063087 1.351309 3.806430 4.071413 21 C 2.869609 4.857559 3.278438 2.401717 3.209902 22 C 1.743036 4.995836 4.694993 2.912521 3.871208 23 C 1.715247 5.972646 7.080009 4.522160 5.440969 24 C 2.544132 6.105066 6.669419 4.951026 5.917197 25 C 3.990940 7.101331 7.712378 6.406899 7.375324 26 C 4.709808 8.061411 9.057232 7.373145 8.331943 27 C 6.084834 9.116776 10.094328 8.707106 9.671467 28 C 6.770318 9.324844 9.968914 9.178867 10.147723 29 C 6.299629 8.518294 8.769775 8.430431 9.386603 30 C 4.982603 7.379575 7.560409 7.045549 8.000749 31 C 8.201846 10.572888 11.223046 10.607314 11.575898 32 H 7.356406 6.867360 5.441598 4.588753 3.643485 33 H 7.422331 7.291075 2.741831 4.934838 4.592061 34 H 3.027502 2.593439 4.473206 2.436163 2.791703 35 H 6.177094 2.685074 4.493459 6.018627 6.373155 36 H 3.736258 5.599160 3.081565 3.328980 4.061161 37 H 2.447567 6.565763 8.114243 5.294487 6.158448 38 H 4.437494 8.159324 9.405713 7.228026 8.158485 39 H 6.783935 9.927748 11.114544 9.500295 10.454297 40 H 7.123336 8.932456 8.899920 9.047133 9.983334 41 H 4.914785 6.885776 6.623639 6.595601 7.520157 42 H 5.282730 6.498345 2.261606 3.352193 3.519842 43 H 4.706721 6.984694 3.837675 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626934 6.153009 0.000000 10 N 15.695697 14.242930 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426477 12 C 1.320973 2.200158 1.341864 7.203070 14.611029 13 C 3.610250 2.432010 1.452469 4.904810 12.355792 14 C 4.483241 2.877790 2.440267 3.780550 11.381952 15 C 4.944236 3.761580 3.296689 3.595039 10.954738 16 C 5.571976 4.258211 4.221728 4.006253 11.083998 17 C 6.199355 5.243061 5.179139 4.761611 11.247035 18 C 6.495388 5.925317 5.559346 4.991176 11.046959 19 C 5.731907 5.409009 4.778851 4.963946 11.294105 20 C 4.797384 4.301415 3.553931 4.493544 11.409650 21 C 5.792052 4.344414 3.768662 2.407137 9.950659 22 C 7.092972 5.399510 5.050171 1.301008 8.877005 23 C 9.195568 7.254749 7.183069 2.305866 7.771755 24 C 9.309507 7.570093 7.258341 1.376535 6.867227 25 C 10.638433 8.983631 8.586469 2.458066 5.391640 26 C 11.814003 10.040119 9.743581 3.736201 4.832337 27 C 13.049074 11.342748 10.980036 4.875272 3.509520 28 C 13.227800 11.695887 11.193091 5.073893 2.595351 29 C 12.196371 10.810379 10.208192 4.226514 3.511738 30 C 10.869160 9.437182 8.868951 2.842963 4.834746 31 C 14.587529 13.102580 12.563671 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182884 33 H 2.148062 3.228303 2.130206 7.348924 14.530954 34 H 5.852303 4.215810 4.461132 4.132547 11.218848 35 H 7.544668 7.008490 6.639002 5.379397 10.710256 36 H 6.048343 4.892947 4.047940 2.562484 9.713025 37 H 10.054411 8.032051 8.076296 3.348298 7.734657 38 H 11.853166 9.949954 9.785326 4.090160 5.634101 39 H 13.958129 12.179148 11.879082 5.838678 3.489159 40 H 12.516042 11.288062 10.588526 4.859950 3.492936 41 H 10.093420 8.813144 8.148642 2.473023 5.652677 42 H 3.932064 3.306639 2.066921 4.959687 12.149488 43 H 4.155091 2.788907 2.084426 5.108995 12.443498 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615557 1.517726 0.000000 15 C 4.686847 4.132743 2.686100 1.563382 0.000000 16 C 5.084470 5.053700 3.897169 2.591247 1.483585 17 C 5.847880 5.775367 4.999210 3.828872 2.455605 18 C 6.439359 5.931814 5.313706 4.368637 2.813880 19 C 5.895247 5.007886 4.508552 3.878460 2.422869 20 C 4.925106 3.926894 3.180542 2.682215 1.473386 21 C 5.491763 4.803318 2.599233 1.472408 1.580951 22 C 6.619235 6.183605 3.883941 2.623135 2.681560 23 C 8.507470 8.410334 6.087209 4.796356 4.887146 24 C 8.804583 8.387373 6.040887 4.837709 4.725736 25 C 10.205471 9.659031 7.320146 6.190957 5.956606 26 C 11.289878 10.874726 8.486740 7.335900 7.195386 27 C 12.582507 12.067830 9.693333 8.585888 8.363948 28 C 12.895335 12.180138 9.884479 8.852861 8.488356 29 C 11.965421 11.114265 8.908455 7.936714 7.474149 30 C 10.600775 9.810980 7.582533 6.567902 6.143273 31 C 14.292711 13.517292 11.244682 10.247857 9.844518 32 H 1.080122 3.133693 4.462258 4.879611 5.460925 33 H 3.147863 1.079564 2.879459 4.061527 4.428807 34 H 5.126836 5.450680 4.160449 2.760789 2.222187 35 H 7.508965 6.985526 6.339664 5.355441 3.795521 36 H 5.968712 4.908457 2.759577 2.182833 2.211309 37 H 9.279255 9.333674 7.032228 5.738470 5.863275 38 H 11.217903 10.984732 8.575557 7.390802 7.389248 39 H 13.433970 13.003494 10.601006 9.479377 9.313327 40 H 12.393787 11.397000 9.300635 8.416605 7.856924 41 H 9.925081 9.005177 6.882799 5.942510 5.413600 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900787 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723988 4.034382 3.615489 2.644889 22 C 3.105672 4.125783 4.617413 4.556180 3.865315 23 C 4.750432 5.575524 6.279856 6.590005 6.129378 24 C 4.831579 5.532092 5.924185 6.115362 5.739784 25 C 6.072949 6.588126 6.783696 7.001629 6.786434 26 C 7.186190 7.701165 8.006998 8.321159 8.112642 27 C 8.377428 8.781102 8.950274 9.268098 9.160148 28 C 8.614325 8.901307 8.841626 9.081901 9.078222 29 C 7.718783 7.966631 7.758212 7.896312 7.921151 30 C 6.409069 6.761170 6.653647 6.767135 6.689005 31 C 9.972641 10.183949 10.038469 10.283435 10.352346 32 H 5.621803 6.317607 7.038465 6.644146 5.774750 33 H 5.519286 6.145065 6.051947 4.955740 3.927642 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375912 4.345910 3.672899 2.713330 37 H 5.576526 6.345873 7.138311 7.554690 7.138187 38 H 7.280758 7.886067 8.375002 8.740862 8.453119 39 H 9.261426 9.674634 9.915265 10.283378 10.167993 40 H 8.182027 8.328597 7.933716 7.997198 8.113864 41 H 5.817716 6.132808 5.871321 5.859756 5.798990 42 H 4.297555 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092556 4.721796 3.032786 2.509036 1.399992 27 C 7.276734 5.973667 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213373 4.271897 2.796291 29 C 6.484784 5.518032 4.950546 3.764154 2.421228 30 C 5.125505 4.133110 3.767874 2.484989 1.399533 31 C 8.825628 7.727408 6.625278 5.707723 4.232132 32 H 6.319300 7.334491 9.050983 9.470189 10.900885 33 H 5.016716 6.466789 8.799942 8.614401 9.790475 34 H 2.972922 3.099943 4.335919 4.720483 6.054401 35 H 4.843418 5.226951 6.636081 6.188728 6.854141 36 H 1.085254 2.125795 4.475723 3.903572 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288739 4.841705 2.741837 2.737990 2.161345 39 H 8.219613 6.866907 5.077295 4.655014 3.405061 40 H 6.945150 6.153854 5.890034 4.632145 3.404443 41 H 4.471644 3.735349 4.030212 2.674308 2.145395 42 H 2.759441 4.155590 6.491564 6.216413 7.363210 43 H 3.069494 4.100685 6.082477 6.126090 7.404679 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721128 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246256 13.629276 12.750273 11.375235 33 H 11.061248 12.185195 12.180839 11.044597 9.796916 34 H 7.024025 8.288344 8.698368 7.945567 6.617004 35 H 8.030930 8.852126 8.650850 7.577655 6.605718 36 H 6.242910 7.309303 7.307129 6.232027 4.945384 37 H 2.926798 4.257246 5.286554 5.303282 4.303127 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608522 9.725842 9.766376 8.692770 7.427769 43 H 8.476767 9.696839 9.971545 9.082867 7.770773 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469709 4.162744 0.000000 34 H 10.088034 5.528101 6.065084 0.000000 35 H 9.758422 8.079740 7.050424 4.189702 0.000000 36 H 8.624440 6.893189 4.890309 3.982097 5.084005 37 H 6.627235 9.743405 9.777976 5.035221 7.434798 38 H 4.584662 11.783574 11.266667 6.958314 8.471272 39 H 2.673482 14.059862 13.158200 9.092122 9.804746 40 H 2.675253 13.221514 11.231861 8.530793 7.677429 41 H 4.599849 10.745043 8.923195 6.177779 5.855873 42 H 11.072863 5.192954 2.573868 4.775424 6.225504 43 H 11.332220 4.806729 3.537310 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584352 2.284689 0.000000 39 H 8.301308 4.713452 2.456812 0.000000 40 H 6.560976 6.320995 4.954261 4.298536 0.000000 41 H 4.160513 4.771150 4.292826 4.954337 2.479760 42 H 2.499288 7.500280 8.826147 10.684045 8.967569 43 H 3.207755 6.965524 8.487989 10.552035 9.535323 41 42 43 41 H 0.000000 42 H 6.627460 0.000000 43 H 7.165672 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237891 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9885464653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9544629598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000013 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2422 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001264 -0.000000253 0.000000143 2 9 -0.000000265 -0.000001881 0.000000036 3 9 -0.000001113 0.000000760 -0.000000204 4 8 0.000001031 0.000000363 0.000000163 5 1 0.000001079 0.000000413 0.000000120 6 7 -0.000000120 0.000001261 -0.000000076 7 7 0.000000726 0.000000964 0.000000034 8 7 0.000000114 0.000001189 0.000000040 9 7 0.000000085 0.000000023 -0.000000114 10 7 -0.000000780 -0.000000834 -0.000000131 11 6 0.000000698 0.000000851 0.000000040 12 6 -0.000000177 0.000001302 -0.000000097 13 6 0.000000212 0.000001297 -0.000000017 14 6 0.000000180 0.000000336 0.000000033 15 6 -0.000000039 0.000000125 0.000000092 16 6 -0.000000140 -0.000000719 0.000000035 17 6 -0.000000470 -0.000001183 0.000000004 18 6 -0.000001182 -0.000001010 -0.000000081 19 6 -0.000001546 -0.000000575 -0.000000139 20 6 -0.000001086 0.000000188 -0.000000195 21 6 0.000000045 0.000000445 -0.000000135 22 6 0.000000237 0.000000192 0.000000144 23 6 0.000001132 -0.000000504 0.000000134 24 6 0.000000503 -0.000000249 0.000000044 25 6 0.000000232 -0.000000386 0.000000036 26 6 0.000000635 -0.000000618 0.000000117 27 6 0.000000375 -0.000000816 0.000000010 28 6 -0.000000300 -0.000000607 -0.000000025 29 6 -0.000000676 -0.000000359 -0.000000144 30 6 -0.000000433 -0.000000261 -0.000000060 31 6 -0.000000623 -0.000000632 0.000000138 32 1 0.000000892 0.000000677 0.000000084 33 1 -0.000000712 0.000001705 -0.000000129 34 1 0.000000517 -0.000000877 0.000000089 35 1 -0.000001502 -0.000001539 -0.000000172 36 1 -0.000000398 0.000000773 -0.000000074 37 1 0.000001541 -0.000000745 0.000000217 38 1 0.000001167 -0.000000669 0.000000175 39 1 0.000000700 -0.000000882 0.000000124 40 1 -0.000001258 -0.000000292 -0.000000138 41 1 -0.000000791 -0.000000129 -0.000000083 42 1 -0.000000317 0.000001511 -0.000000076 43 1 0.000000561 0.000001646 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000059 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= -2.77D-11 DEPred=-8.65D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.64811473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43038 0.56962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 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0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.289784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669520 5.269938 7.278481 2 9 0 -1.115074 8.032248 3.889930 3 9 0 3.891447 9.710670 3.949345 4 8 0 3.114462 5.648250 4.846606 5 1 0 3.310366 5.419889 3.916270 6 7 0 5.280780 7.424229 0.936324 7 7 0 4.419038 6.009493 2.463436 8 7 0 4.982848 7.078420 3.075656 9 7 0 2.048234 7.513493 8.466228 10 7 0 -0.476354 9.384195 15.405908 11 6 0 4.621257 6.267860 1.183426 12 6 0 5.485267 7.908067 2.148370 13 6 0 4.947652 7.189103 4.523474 14 6 0 3.542147 6.942820 5.040573 15 6 0 2.431923 8.038006 4.930416 16 6 0 1.069217 7.566284 4.581801 17 6 0 0.118729 8.445210 4.213958 18 6 0 0.358938 9.865707 4.401114 19 6 0 1.646262 10.254525 4.347261 20 6 0 2.669036 9.406425 4.438408 21 6 0 3.080877 7.565696 6.292469 22 6 0 2.302052 6.892511 7.351519 23 6 0 1.021344 5.485246 8.851880 24 6 0 1.322203 6.728953 9.333537 25 6 0 0.937308 7.281651 10.646638 26 6 0 0.399091 6.469698 11.652138 27 6 0 0.031816 7.005718 12.875820 28 6 0 0.204927 8.373562 13.114549 29 6 0 0.748698 9.193475 12.120306 30 6 0 1.110684 8.647298 10.898906 31 6 0 -0.171904 8.933098 14.382050 32 1 0 4.280354 5.596815 0.408735 33 1 0 5.976187 8.836665 2.397695 34 1 0 0.844800 6.509544 4.642388 35 1 0 -0.460505 10.489189 4.752833 36 1 0 3.714608 8.343856 6.705540 37 1 0 0.453262 4.697151 9.323772 38 1 0 0.274077 5.404824 11.488694 39 1 0 -0.382898 6.370419 13.650160 40 1 0 0.883508 10.252715 12.307997 41 1 0 1.532866 9.275228 10.123492 42 1 0 5.318222 8.173737 4.796112 43 1 0 5.597727 6.424116 4.956784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183299 0.000000 3 F 5.978311 5.280708 0.000000 4 O 2.853943 4.948500 4.232262 0.000000 5 H 3.744239 5.139030 4.330074 0.977780 0.000000 6 N 7.609541 7.071097 4.029436 4.810129 4.096338 7 N 5.593876 6.062410 4.023057 2.740788 1.920290 8 N 5.649114 6.225551 2.980474 2.944914 2.500910 9 N 2.566653 5.587319 5.350444 4.209233 5.165102 10 N 9.358790 11.612643 12.265280 11.762231 12.730544 11 C 6.845312 6.583595 4.476145 4.009145 3.147368 12 C 6.916480 6.827368 3.005520 4.243580 3.747892 13 C 4.692484 6.153773 2.793473 2.416450 2.485864 14 C 3.363554 4.919404 2.995626 1.377117 1.907118 15 C 3.709025 3.696463 2.427038 2.486728 2.941885 16 C 3.592443 2.338147 3.600468 2.816381 3.173750 17 C 4.677457 1.340821 3.988083 4.147005 4.407690 18 C 5.578347 2.407404 3.564652 5.057502 5.358292 19 C 5.782620 3.573884 2.344135 4.860322 5.131150 20 C 5.116207 4.063087 1.351309 3.806431 4.071413 21 C 2.869608 4.857558 3.278439 2.401717 3.209902 22 C 1.743036 4.995833 4.694995 2.912522 3.871208 23 C 1.715247 5.972642 7.080010 4.522160 5.440969 24 C 2.544132 6.105059 6.669420 4.951026 5.917197 25 C 3.990940 7.101321 7.712379 6.406899 7.375324 26 C 4.709808 8.061398 9.057233 7.373146 8.331943 27 C 6.084835 9.116762 10.094329 8.707106 9.671468 28 C 6.770318 9.324833 9.968914 9.178867 10.147723 29 C 6.299629 8.518285 8.769775 8.430431 9.386602 30 C 4.982604 7.379569 7.560410 7.045548 8.000749 31 C 8.201846 10.572875 11.223047 10.607314 11.575898 32 H 7.356406 6.867364 5.441596 4.588753 3.643485 33 H 7.422331 7.291079 2.741832 4.934838 4.592061 34 H 3.027502 2.593440 4.473206 2.436164 2.791704 35 H 6.177093 2.685074 4.493459 6.018628 6.373156 36 H 3.736257 5.599160 3.081568 3.328980 4.061161 37 H 2.447567 6.565759 8.114244 5.294487 6.158448 38 H 4.437494 8.159308 9.405714 7.228027 8.158486 39 H 6.783935 9.927731 11.114545 9.500296 10.454297 40 H 7.123336 8.932450 8.899920 9.047133 9.983333 41 H 4.914785 6.885774 6.623640 6.595600 7.520157 42 H 5.282730 6.498345 2.261607 3.352193 3.519842 43 H 4.706720 6.984695 3.837676 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626934 6.153009 0.000000 10 N 15.695697 14.242930 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426477 12 C 1.320973 2.200158 1.341864 7.203071 14.611030 13 C 3.610250 2.432010 1.452469 4.904811 12.355793 14 C 4.483242 2.877790 2.440267 3.780550 11.381952 15 C 4.944237 3.761580 3.296689 3.595038 10.954735 16 C 5.571978 4.258212 4.221729 4.006250 11.083992 17 C 6.199359 5.243063 5.179141 4.761606 11.247025 18 C 6.495391 5.925318 5.559348 4.991171 11.046948 19 C 5.731910 5.409010 4.778852 4.963943 11.294097 20 C 4.797385 4.301415 3.553931 4.493543 11.409646 21 C 5.792052 4.344414 3.768662 2.407137 9.950659 22 C 7.092973 5.399510 5.050171 1.301007 8.877005 23 C 9.195568 7.254749 7.183069 2.305866 7.771756 24 C 9.309507 7.570092 7.258341 1.376535 6.867227 25 C 10.638433 8.983631 8.586469 2.458066 5.391640 26 C 11.814004 10.040120 9.743583 3.736201 4.832337 27 C 13.049074 11.342748 10.980037 4.875272 3.509520 28 C 13.227800 11.695887 11.193091 5.073893 2.595351 29 C 12.196370 10.810378 10.208191 4.226513 3.511738 30 C 10.869160 9.437181 8.868950 2.842962 4.834746 31 C 14.587529 13.102580 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182883 33 H 2.148062 3.228303 2.130206 7.348925 14.530956 34 H 5.852305 4.215811 4.461133 4.132544 11.218842 35 H 7.544672 7.008492 6.639003 5.379391 10.710241 36 H 6.048344 4.892947 4.047940 2.562485 9.713025 37 H 10.054410 8.032051 8.076295 3.348298 7.734658 38 H 11.853168 9.949956 9.785329 4.090161 5.634101 39 H 13.958130 12.179149 11.879084 5.838679 3.489159 40 H 12.516041 11.288060 10.588525 4.859949 3.492936 41 H 10.093419 8.813143 8.148640 2.473022 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149489 43 H 4.155091 2.788908 2.084426 5.108996 12.443501 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615558 1.517726 0.000000 15 C 4.686847 4.132744 2.686099 1.563381 0.000000 16 C 5.084472 5.053702 3.897170 2.591247 1.483585 17 C 5.847884 5.775371 4.999211 3.828872 2.455605 18 C 6.439362 5.931817 5.313707 4.368637 2.813880 19 C 5.895248 5.007888 4.508552 3.878460 2.422869 20 C 4.925106 3.926895 3.180542 2.682215 1.473386 21 C 5.491764 4.803318 2.599233 1.472408 1.580950 22 C 6.619235 6.183605 3.883941 2.623135 2.681559 23 C 8.507470 8.410334 6.087209 4.796356 4.887146 24 C 8.804583 8.387374 6.040887 4.837709 4.725735 25 C 10.205471 9.659031 7.320147 6.190957 5.956604 26 C 11.289879 10.874728 8.486743 7.335901 7.195383 27 C 12.582508 12.067832 9.693336 8.585888 8.363945 28 C 12.895335 12.180138 9.884481 8.852861 8.488353 29 C 11.965421 11.114264 8.908455 7.936713 7.474147 30 C 10.600774 9.810980 7.582532 6.567901 6.143271 31 C 14.292711 13.517293 11.244683 10.247857 9.844516 32 H 1.080122 3.133693 4.462258 4.879611 5.460926 33 H 3.147863 1.079564 2.879459 4.061527 4.428808 34 H 5.126837 5.450681 4.160449 2.760789 2.222187 35 H 7.508968 6.985530 6.339664 5.355441 3.795521 36 H 5.968712 4.908457 2.759577 2.182833 2.211309 37 H 9.279254 9.333674 7.032228 5.738470 5.863275 38 H 11.217904 10.984735 8.575561 7.390804 7.389246 39 H 13.433970 13.003496 10.601010 9.479378 9.313324 40 H 12.393786 11.396999 9.300634 8.416604 7.856922 41 H 9.925080 9.005175 6.882796 5.942508 5.413599 42 H 4.143625 2.666275 1.086811 2.174709 2.892608 43 H 3.900787 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034381 3.615488 2.644890 22 C 3.105671 4.125780 4.617410 4.556178 3.865315 23 C 4.750430 5.575520 6.279852 6.590003 6.129378 24 C 4.831575 5.532086 5.924180 6.115359 5.739783 25 C 6.072945 6.588119 6.783688 7.001624 6.786433 26 C 7.186184 7.701154 8.006987 8.321152 8.112640 27 C 8.377421 8.781091 8.950263 9.268091 9.160145 28 C 8.614319 8.901297 8.841616 9.081894 9.078220 29 C 7.718779 7.966624 7.758205 7.896307 7.921149 30 C 6.409066 6.761165 6.653642 6.767132 6.689004 31 C 9.972635 10.183939 10.038458 10.283428 10.352343 32 H 5.621805 6.317610 7.038468 6.644147 5.774750 33 H 5.519288 6.145068 6.051950 4.955742 3.927644 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375912 4.345910 3.672899 2.713331 37 H 5.576524 6.345870 7.138308 7.554689 7.138187 38 H 7.280751 7.886055 8.374991 8.740856 8.453117 39 H 9.261418 9.674622 9.915252 10.283370 10.167990 40 H 8.182024 8.328591 7.933710 7.997194 8.113862 41 H 5.817714 6.132806 5.871319 5.859754 5.798990 42 H 4.297555 5.239020 5.254834 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092557 4.721796 3.032786 2.509036 1.399992 27 C 7.276735 5.973667 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213373 4.271897 2.796291 29 C 6.484783 5.518032 4.950546 3.764154 2.421228 30 C 5.125504 4.133109 3.767874 2.484989 1.399533 31 C 8.825628 7.727408 6.625278 5.707723 4.232132 32 H 6.319300 7.334491 9.050983 9.470189 10.900884 33 H 5.016716 6.466790 8.799942 8.614402 9.790476 34 H 2.972921 3.099941 4.335917 4.720480 6.054397 35 H 4.843417 5.226948 6.636077 6.188721 6.854132 36 H 1.085254 2.125795 4.475723 3.903573 4.936995 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288741 4.841706 2.741836 2.737990 2.161345 39 H 8.219614 6.866908 5.077295 4.655014 3.405061 40 H 6.945149 6.153854 5.890035 4.632145 3.404443 41 H 4.471642 3.735348 4.030213 2.674308 2.145395 42 H 2.759440 4.155590 6.491564 6.216413 7.363211 43 H 3.069493 4.100685 6.082477 6.126091 7.404681 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721128 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246256 13.629275 12.750273 11.375234 33 H 11.061250 12.185197 12.180840 11.044597 9.796916 34 H 7.024019 8.288337 8.698363 7.945563 6.617001 35 H 8.030917 8.852111 8.650837 7.577645 6.605711 36 H 6.242912 7.309304 7.307129 6.232027 4.945383 37 H 2.926797 4.257246 5.286555 5.303283 4.303129 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608525 9.725845 9.766377 8.692769 7.427768 43 H 8.476772 9.696843 9.971548 9.082867 7.770773 31 32 33 34 35 31 C 0.000000 32 H 15.040177 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088029 5.528103 6.065086 0.000000 35 H 9.758409 8.079743 7.050427 4.189702 0.000000 36 H 8.624441 6.893190 4.890310 3.982097 5.084003 37 H 6.627236 9.743404 9.777976 5.035219 7.434794 38 H 4.584662 11.783574 11.266670 6.958307 8.471258 39 H 2.673482 14.059862 13.158203 9.092115 9.804730 40 H 2.675253 13.221513 11.231859 8.530791 7.677421 41 H 4.599849 10.745042 8.923193 6.177778 5.855870 42 H 11.072865 5.192954 2.573867 4.775424 6.225503 43 H 11.332223 4.806730 3.537309 4.764079 7.298533 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584355 2.284687 0.000000 39 H 8.301311 4.713451 2.456812 0.000000 40 H 6.560975 6.320997 4.954261 4.298536 0.000000 41 H 4.160510 4.771151 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826151 10.684049 8.967568 43 H 3.207754 6.965523 8.487995 10.552040 9.535322 41 42 43 41 H 0.000000 42 H 6.627457 0.000000 43 H 7.165669 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886816639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545981560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000007 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 926 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 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 0.000001225 -0.000000250 0.000000126 2 9 -0.000000204 -0.000001885 0.000000034 3 9 -0.000001028 0.000000763 -0.000000204 4 8 0.000001004 0.000000365 0.000000145 5 1 0.000001077 0.000000407 0.000000124 6 7 -0.000000084 0.000001246 -0.000000101 7 7 0.000000741 0.000000949 0.000000039 8 7 0.000000121 0.000001169 0.000000032 9 7 0.000000110 -0.000000003 -0.000000096 10 7 -0.000000762 -0.000000840 -0.000000122 11 6 0.000000668 0.000000853 0.000000059 12 6 -0.000000202 0.000001343 -0.000000082 13 6 0.000000199 0.000001295 -0.000000025 14 6 0.000000229 0.000000376 0.000000066 15 6 -0.000000055 0.000000063 0.000000083 16 6 -0.000000183 -0.000000716 0.000000012 17 6 -0.000000518 -0.000001082 -0.000000028 18 6 -0.000001143 -0.000001083 -0.000000103 19 6 -0.000001627 -0.000000563 -0.000000139 20 6 -0.000001142 0.000000209 -0.000000146 21 6 0.000000048 0.000000427 -0.000000090 22 6 0.000000267 0.000000203 0.000000152 23 6 0.000001107 -0.000000513 0.000000135 24 6 0.000000534 -0.000000223 0.000000015 25 6 0.000000215 -0.000000387 0.000000056 26 6 0.000000663 -0.000000631 0.000000137 27 6 0.000000422 -0.000000781 0.000000053 28 6 -0.000000291 -0.000000621 -0.000000036 29 6 -0.000000729 -0.000000363 -0.000000136 30 6 -0.000000481 -0.000000242 -0.000000072 31 6 -0.000000622 -0.000000643 0.000000104 32 1 0.000000904 0.000000672 0.000000083 33 1 -0.000000711 0.000001712 -0.000000132 34 1 0.000000523 -0.000000896 0.000000096 35 1 -0.000001480 -0.000001548 -0.000000188 36 1 -0.000000400 0.000000779 -0.000000082 37 1 0.000001532 -0.000000741 0.000000220 38 1 0.000001209 -0.000000678 0.000000181 39 1 0.000000748 -0.000000886 0.000000135 40 1 -0.000001293 -0.000000294 -0.000000152 41 1 -0.000000831 -0.000000123 -0.000000102 42 1 -0.000000321 0.000001513 -0.000000077 43 1 0.000000561 0.000001649 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000039 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.91D-11 DEPred=-6.29D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.16408710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 -0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 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2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00240 -0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 -0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01314 0.00000 0.00000 -0.00000 -0.00000 2.01314 A23 2.00439 0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10732 0.00000 0.00000 0.00000 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3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12382 -0.00000 0.00000 -0.00000 -0.00000 3.12382 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.401048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669510 5.269940 7.278479 2 9 0 -1.115069 8.032254 3.889914 3 9 0 3.891454 9.710670 3.949354 4 8 0 3.114457 5.648250 4.846606 5 1 0 3.310362 5.419889 3.916270 6 7 0 5.280781 7.424229 0.936327 7 7 0 4.419036 6.009492 2.463437 8 7 0 4.982848 7.078418 3.075659 9 7 0 2.048231 7.513494 8.466229 10 7 0 -0.476347 9.384191 15.405913 11 6 0 4.621257 6.267861 1.183427 12 6 0 5.485268 7.908065 2.148373 13 6 0 4.947652 7.189099 4.523477 14 6 0 3.542145 6.942819 5.040574 15 6 0 2.431923 8.038006 4.930416 16 6 0 1.069217 7.566287 4.581795 17 6 0 0.118732 8.445214 4.213947 18 6 0 0.358943 9.865711 4.401105 19 6 0 1.646268 10.254528 4.347258 20 6 0 2.669039 9.406426 4.438409 21 6 0 3.080874 7.565695 6.292469 22 6 0 2.302047 6.892512 7.351518 23 6 0 1.021336 5.485248 8.851879 24 6 0 1.322199 6.728954 9.333537 25 6 0 0.937307 7.281651 10.646639 26 6 0 0.399107 6.469694 11.652145 27 6 0 0.031834 7.005713 12.875828 28 6 0 0.204930 8.373560 13.114552 29 6 0 0.748684 9.193477 12.120303 30 6 0 1.110668 8.647301 10.898902 31 6 0 -0.171899 8.933095 14.382055 32 1 0 4.280352 5.596818 0.408735 33 1 0 5.976190 8.836662 2.397700 34 1 0 0.844799 6.509547 4.642381 35 1 0 -0.460501 10.489194 4.752819 36 1 0 3.714605 8.343855 6.705541 37 1 0 0.453252 4.697155 9.323771 38 1 0 0.274106 5.404818 11.488705 39 1 0 -0.382867 6.370411 13.650173 40 1 0 0.883482 10.252719 12.307990 41 1 0 1.532837 9.275234 10.123483 42 1 0 5.318224 8.173732 4.796116 43 1 0 5.597724 6.424110 4.956786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183303 0.000000 3 F 5.978310 5.280709 0.000000 4 O 2.853944 4.948498 4.232262 0.000000 5 H 3.744240 5.139026 4.330076 0.977780 0.000000 6 N 7.609542 7.071087 4.029438 4.810129 4.096338 7 N 5.593878 6.062403 4.023060 2.740788 1.920290 8 N 5.649115 6.225545 2.980476 2.944914 2.500910 9 N 2.566653 5.587328 5.350440 4.209233 5.165102 10 N 9.358790 11.612663 12.265277 11.762232 12.730544 11 C 6.845313 6.583585 4.476148 4.009145 3.147368 12 C 6.916480 6.827360 3.005521 4.243580 3.747892 13 C 4.692485 6.153771 2.793473 2.416450 2.485864 14 C 3.363555 4.919404 2.995626 1.377117 1.907118 15 C 3.709025 3.696462 2.427038 2.486728 2.941885 16 C 3.592445 2.338147 3.600469 2.816380 3.173748 17 C 4.677460 1.340821 3.988084 4.147003 4.407687 18 C 5.578349 2.407404 3.564653 5.057501 5.358290 19 C 5.782621 3.573884 2.344135 4.860322 5.131149 20 C 5.116207 4.063087 1.351309 3.806431 4.071413 21 C 2.869609 4.857560 3.278436 2.401717 3.209902 22 C 1.743036 4.995838 4.694992 2.912522 3.871208 23 C 1.715247 5.972651 7.080008 4.522160 5.440970 24 C 2.544132 6.105071 6.669417 4.951026 5.917197 25 C 3.990939 7.101337 7.712376 6.406899 7.375325 26 C 4.709808 8.061424 9.057229 7.373144 8.331943 27 C 6.084834 9.116788 10.094325 8.707105 9.671467 28 C 6.770318 9.324851 9.968911 9.178867 10.147723 29 C 6.299628 8.518293 8.769772 8.430432 9.386603 30 C 4.982603 7.379574 7.560406 7.045549 8.000750 31 C 8.201846 10.572895 11.223043 10.607315 11.575898 32 H 7.356407 6.867352 5.441599 4.588753 3.643485 33 H 7.422331 7.291072 2.741832 4.934838 4.592061 34 H 3.027504 2.593439 4.473207 2.436163 2.791701 35 H 6.177096 2.685074 4.493459 6.018627 6.373153 36 H 3.736258 5.599161 3.081562 3.328980 4.061160 37 H 2.447568 6.565769 8.114242 5.294488 6.158449 38 H 4.437494 8.159342 9.405710 7.228024 8.158484 39 H 6.783935 9.927764 11.114542 9.500294 10.454296 40 H 7.123335 8.932451 8.899916 9.047134 9.983334 41 H 4.914784 6.885768 6.623636 6.595602 7.520158 42 H 5.282731 6.498344 2.261605 3.352193 3.519842 43 H 4.706722 6.984693 3.837675 2.603980 2.706133 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194923 6.626934 6.153008 0.000000 10 N 15.695696 14.242930 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426477 12 C 1.320973 2.200158 1.341865 7.203069 14.611029 13 C 3.610250 2.432010 1.452469 4.904810 12.355792 14 C 4.483241 2.877790 2.440267 3.780550 11.381952 15 C 4.944234 3.761578 3.296688 3.595039 10.954739 16 C 5.571973 4.258208 4.221726 4.006255 11.084001 17 C 6.199351 5.243057 5.179136 4.761614 11.247040 18 C 6.495383 5.925313 5.559344 4.991177 11.046963 19 C 5.731905 5.409007 4.778850 4.963946 11.294106 20 C 4.797382 4.301414 3.553931 4.493543 11.409649 21 C 5.792051 4.344414 3.768662 2.407137 9.950659 22 C 7.092972 5.399510 5.050171 1.301007 8.877005 23 C 9.195568 7.254750 7.183069 2.305866 7.771755 24 C 9.309506 7.570092 7.258341 1.376535 6.867227 25 C 10.638432 8.983631 8.586468 2.458066 5.391641 26 C 11.814002 10.040119 9.743580 3.736200 4.832338 27 C 13.049073 11.342747 10.980034 4.875271 3.509521 28 C 13.227799 11.695887 11.193091 5.073893 2.595351 29 C 12.196370 10.810380 10.208193 4.226514 3.511739 30 C 10.869160 9.437182 8.868952 2.842964 4.834746 31 C 14.587528 13.102580 12.563671 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577833 16.182884 33 H 2.148062 3.228303 2.130206 7.348923 14.530954 34 H 5.852300 4.215807 4.461130 4.132549 11.218851 35 H 7.544664 7.008487 6.639000 5.379399 10.710261 36 H 6.048343 4.892946 4.047940 2.562484 9.713024 37 H 10.054411 8.032052 8.076296 3.348298 7.734657 38 H 11.853164 9.949952 9.785322 4.090159 5.634102 39 H 13.958127 12.179147 11.879079 5.838678 3.489159 40 H 12.516042 11.288062 10.588528 4.859952 3.492936 41 H 10.093421 8.813145 8.148644 2.473025 5.652677 42 H 3.932064 3.306639 2.066921 4.959687 12.149488 43 H 4.155091 2.788908 2.084426 5.108996 12.443499 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480107 2.539107 0.000000 14 C 4.061728 3.615557 1.517726 0.000000 15 C 4.686845 4.132742 2.686100 1.563382 0.000000 16 C 5.084466 5.053698 3.897169 2.591247 1.483585 17 C 5.847875 5.775364 4.999210 3.828872 2.455605 18 C 6.439355 5.931811 5.313706 4.368637 2.813880 19 C 5.895244 5.007884 4.508552 3.878460 2.422869 20 C 4.925104 3.926894 3.180543 2.682215 1.473386 21 C 5.491763 4.803317 2.599233 1.472408 1.580951 22 C 6.619235 6.183604 3.883942 2.623135 2.681560 23 C 8.507471 8.410334 6.087210 4.796356 4.887147 24 C 8.804582 8.387373 6.040887 4.837709 4.725736 25 C 10.205470 9.659030 7.320146 6.190957 5.956606 26 C 11.289878 10.874724 8.486737 7.335898 7.195387 27 C 12.582507 12.067828 9.693331 8.585887 8.363949 28 C 12.895335 12.180137 9.884479 8.852861 8.488356 29 C 11.965421 11.114265 8.908458 7.936715 7.474148 30 C 10.600775 9.810981 7.582535 6.567903 6.143272 31 C 14.292711 13.517292 11.244682 10.247857 9.844519 32 H 1.080122 3.133693 4.462258 4.879611 5.460923 33 H 3.147863 1.079565 2.879459 4.061526 4.428806 34 H 5.126832 5.450678 4.160448 2.760789 2.222187 35 H 7.508960 6.985524 6.339664 5.355442 3.795521 36 H 5.968711 4.908456 2.759578 2.182833 2.211309 37 H 9.279256 9.333674 7.032229 5.738471 5.863276 38 H 11.217902 10.984729 8.575552 7.390800 7.389250 39 H 13.433969 13.003492 10.601003 9.479376 9.313329 40 H 12.393787 11.397002 9.300639 8.416606 7.856923 41 H 9.925081 9.005178 6.882804 5.942511 5.413598 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900787 3.178357 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640676 3.723989 4.034383 3.615490 2.644889 22 C 3.105674 4.125785 4.617414 4.556180 3.865314 23 C 4.750435 5.575527 6.279858 6.590006 6.129379 24 C 4.831581 5.532095 5.924187 6.115363 5.739783 25 C 6.072952 6.588130 6.783699 7.001630 6.786434 26 C 7.186196 7.701174 8.007005 8.321163 8.112643 27 C 8.377434 8.781111 8.950281 9.268102 9.160149 28 C 8.614327 8.901311 8.841629 9.081902 9.078222 29 C 7.718782 7.966630 7.758210 7.896310 7.921149 30 C 6.409068 6.761168 6.653645 6.767133 6.689003 31 C 9.972644 10.183953 10.038473 10.283436 10.352346 32 H 5.621799 6.317601 7.038459 6.644142 5.774748 33 H 5.519285 6.145063 6.051945 4.955739 3.927642 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191745 1.088083 2.158246 3.326449 36 H 3.480372 4.375913 4.345911 3.672900 2.713329 37 H 5.576528 6.345877 7.138313 7.554692 7.138187 38 H 7.280766 7.886080 8.375013 8.740869 8.453121 39 H 9.261434 9.674646 9.915275 10.283384 10.167995 40 H 8.182024 8.328592 7.933710 7.997194 8.113861 41 H 5.817710 6.132800 5.871312 5.859749 5.798986 42 H 4.297555 5.239020 5.254835 4.244343 2.943751 43 H 4.685356 5.886936 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611255 2.217036 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092555 4.721795 3.032787 2.509036 1.399992 27 C 7.276734 5.973666 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213373 4.271897 2.796291 29 C 6.484785 5.518033 4.950545 3.764154 2.421228 30 C 5.125506 4.133110 3.767873 2.484989 1.399533 31 C 8.825628 7.727408 6.625278 5.707723 4.232132 32 H 6.319300 7.334490 9.050984 9.470189 10.900884 33 H 5.016715 6.466789 8.799941 8.614400 9.790474 34 H 2.972923 3.099944 4.335922 4.720486 6.054404 35 H 4.843419 5.226952 6.636084 6.188731 6.854145 36 H 1.085254 2.125795 4.475723 3.903571 4.936994 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288737 4.841704 2.741838 2.737990 2.161345 39 H 8.219612 6.866907 5.077295 4.655014 3.405061 40 H 6.945151 6.153855 5.890033 4.632145 3.404443 41 H 4.471645 3.735350 4.030211 2.674308 2.145395 42 H 2.759441 4.155590 6.491564 6.216412 7.363210 43 H 3.069494 4.100686 6.082477 6.126090 7.404680 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246256 13.629276 12.750273 11.375234 33 H 11.061245 12.185192 12.180838 11.044597 9.796917 34 H 7.024031 8.288350 8.698371 7.945567 6.617003 35 H 8.030940 8.852136 8.650855 7.577653 6.605715 36 H 6.242908 7.309300 7.307128 6.232029 4.945386 37 H 2.926799 4.257246 5.286553 5.303280 4.303126 38 H 1.084573 2.132058 3.385498 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084154 2.148141 41 H 3.390163 3.870290 3.394532 2.146828 1.083420 42 H 8.608519 9.725839 9.766376 8.692772 7.427772 43 H 8.476764 9.696836 9.971546 9.082871 7.770778 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469708 4.162744 0.000000 34 H 10.088037 5.528097 6.065083 0.000000 35 H 9.758428 8.079734 7.050421 4.189701 0.000000 36 H 8.624440 6.893189 4.890309 3.982098 5.084006 37 H 6.627235 9.743406 9.777976 5.035224 7.434801 38 H 4.584662 11.783574 11.266663 6.958324 8.471286 39 H 2.673482 14.059863 13.158197 9.092131 9.804759 40 H 2.675253 13.221513 11.231863 8.530791 7.677423 41 H 4.599849 10.745041 8.923197 6.177775 5.855863 42 H 11.072863 5.192954 2.573867 4.775424 6.225504 43 H 11.332221 4.806730 3.537310 4.764078 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584347 2.284693 0.000000 39 H 8.301305 4.713453 2.456812 0.000000 40 H 6.560980 6.320993 4.954262 4.298536 0.000000 41 H 4.160517 4.771148 4.292826 4.954337 2.479760 42 H 2.499288 7.500280 8.826141 10.684041 8.967574 43 H 3.207756 6.965524 8.487981 10.552029 9.535330 41 42 43 41 H 0.000000 42 H 6.627466 0.000000 43 H 7.165680 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237890 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9884716717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9543881643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2152 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1950 1828. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001289 -0.000000204 0.000000143 2 9 -0.000000416 -0.000001888 0.000000011 3 9 -0.000001359 0.000000702 -0.000000158 4 8 0.000001057 0.000000405 0.000000189 5 1 0.000001076 0.000000397 0.000000105 6 7 -0.000000115 0.000001262 0.000000046 7 7 0.000000715 0.000000932 0.000000042 8 7 0.000000175 0.000001264 0.000000019 9 7 0.000000045 0.000000056 0.000000011 10 7 -0.000000808 -0.000000809 -0.000000083 11 6 0.000000687 0.000000848 -0.000000030 12 6 -0.000000191 0.000001346 -0.000000116 13 6 0.000000200 0.000001337 0.000000021 14 6 0.000000103 0.000000383 -0.000000020 15 6 -0.000000170 0.000000279 -0.000000027 16 6 0.000000077 -0.000000755 0.000000115 17 6 -0.000000390 -0.000001525 0.000000080 18 6 -0.000001307 -0.000000878 -0.000000158 19 6 -0.000001173 -0.000000522 -0.000000151 20 6 -0.000000911 0.000000021 -0.000000202 21 6 0.000000003 0.000000495 -0.000000226 22 6 0.000000311 0.000000062 0.000000008 23 6 0.000001174 -0.000000427 0.000000169 24 6 0.000000389 -0.000000341 0.000000166 25 6 0.000000245 -0.000000398 0.000000008 26 6 0.000000616 -0.000000552 0.000000064 27 6 0.000000341 -0.000000821 -0.000000019 28 6 -0.000000296 -0.000000592 -0.000000045 29 6 -0.000000640 -0.000000379 -0.000000128 30 6 -0.000000406 -0.000000330 -0.000000006 31 6 -0.000000582 -0.000000675 0.000000040 32 1 0.000000908 0.000000676 0.000000107 33 1 -0.000000741 0.000001636 -0.000000143 34 1 0.000000526 -0.000000744 0.000000085 35 1 -0.000001622 -0.000001462 -0.000000097 36 1 -0.000000395 0.000000757 -0.000000059 37 1 0.000001556 -0.000000713 0.000000201 38 1 0.000001129 -0.000000650 0.000000175 39 1 0.000000662 -0.000000867 0.000000114 40 1 -0.000001232 -0.000000302 -0.000000117 41 1 -0.000000764 -0.000000120 -0.000000062 42 1 -0.000000339 0.000001454 -0.000000092 43 1 0.000000576 0.000001646 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000102 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= 1.18D-11 DEPred=-2.40D-12 R=-4.92D+00 Trust test=-4.92D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.71472720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09667 0.90333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 -0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 -0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 -0.00000 0.00000 2.06626 R21 2.95436 0.00000 -0.00000 0.00000 0.00000 2.95436 R22 2.78245 -0.00000 0.00000 -0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 -0.00000 0.00000 0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 -0.00000 0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 -0.00000 0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.572519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669521 5.269937 7.278482 2 9 0 -1.115072 8.032249 3.889928 3 9 0 3.891449 9.710670 3.949348 4 8 0 3.114461 5.648249 4.846606 5 1 0 3.310365 5.419889 3.916269 6 7 0 5.280778 7.424230 0.936324 7 7 0 4.419035 6.009494 2.463434 8 7 0 4.982847 7.078419 3.075656 9 7 0 2.048234 7.513493 8.466228 10 7 0 -0.476356 9.384195 15.405907 11 6 0 4.621254 6.267862 1.183425 12 6 0 5.485267 7.908067 2.148370 13 6 0 4.947653 7.189101 4.523474 14 6 0 3.542147 6.942819 5.040573 15 6 0 2.431924 8.038006 4.930417 16 6 0 1.069218 7.566284 4.581801 17 6 0 0.118730 8.445211 4.213957 18 6 0 0.358940 9.865708 4.401114 19 6 0 1.646264 10.254526 4.347262 20 6 0 2.669037 9.406426 4.438409 21 6 0 3.080878 7.565695 6.292469 22 6 0 2.302053 6.892511 7.351519 23 6 0 1.021346 5.485245 8.851881 24 6 0 1.322204 6.728953 9.333537 25 6 0 0.937308 7.281651 10.646638 26 6 0 0.399094 6.469697 11.652139 27 6 0 0.031818 7.005717 12.875821 28 6 0 0.204926 8.373563 13.114549 29 6 0 0.748694 9.193476 12.120304 30 6 0 1.110681 8.647299 10.898905 31 6 0 -0.171906 8.933099 14.382050 32 1 0 4.280348 5.596819 0.408733 33 1 0 5.976188 8.836664 2.397696 34 1 0 0.844801 6.509544 4.642389 35 1 0 -0.460504 10.489190 4.752832 36 1 0 3.714610 8.343855 6.705541 37 1 0 0.453264 4.697150 9.323774 38 1 0 0.274083 5.404823 11.488697 39 1 0 -0.382894 6.370418 13.650162 40 1 0 0.883501 10.252716 12.307995 41 1 0 1.532860 9.275229 10.123490 42 1 0 5.318224 8.173735 4.796112 43 1 0 5.597727 6.424114 4.956783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183302 0.000000 3 F 5.978311 5.280709 0.000000 4 O 2.853943 4.948499 4.232262 0.000000 5 H 3.744239 5.139028 4.330075 0.977780 0.000000 6 N 7.609541 7.071094 4.029437 4.810129 4.096338 7 N 5.593876 6.062406 4.023057 2.740788 1.920290 8 N 5.649113 6.225548 2.980475 2.944914 2.500910 9 N 2.566653 5.587319 5.350442 4.209233 5.165102 10 N 9.358790 11.612643 12.265278 11.762232 12.730544 11 C 6.845312 6.583591 4.476145 4.009145 3.147368 12 C 6.916480 6.827366 3.005521 4.243581 3.747892 13 C 4.692484 6.153772 2.793474 2.416450 2.485864 14 C 3.363554 4.919404 2.995627 1.377117 1.907118 15 C 3.709025 3.696463 2.427038 2.486728 2.941885 16 C 3.592445 2.338147 3.600469 2.816381 3.173750 17 C 4.677460 1.340821 3.988084 4.147004 4.407689 18 C 5.578349 2.407404 3.564653 5.057501 5.358292 19 C 5.782622 3.573884 2.344135 4.860322 5.131150 20 C 5.116208 4.063087 1.351309 3.806431 4.071413 21 C 2.869608 4.857559 3.278438 2.401717 3.209902 22 C 1.743036 4.995834 4.694994 2.912522 3.871208 23 C 1.715247 5.972645 7.080010 4.522159 5.440969 24 C 2.544132 6.105061 6.669419 4.951026 5.917197 25 C 3.990940 7.101323 7.712377 6.406899 7.375324 26 C 4.709808 8.061401 9.057231 7.373146 8.331943 27 C 6.084835 9.116764 10.094327 8.707106 9.671468 28 C 6.770318 9.324833 9.968912 9.178867 10.147723 29 C 6.299629 8.518284 8.769773 8.430431 9.386602 30 C 4.982604 7.379567 7.560408 7.045548 8.000749 31 C 8.201846 10.572876 11.223045 10.607315 11.575898 32 H 7.356406 6.867358 5.441596 4.588753 3.643485 33 H 7.422331 7.291078 2.741833 4.934839 4.592061 34 H 3.027504 2.593439 4.473206 2.436164 2.791703 35 H 6.177096 2.685074 4.493459 6.018628 6.373155 36 H 3.736257 5.599160 3.081567 3.328980 4.061160 37 H 2.447567 6.565763 8.114243 5.294487 6.158448 38 H 4.437494 8.159314 9.405713 7.228027 8.158486 39 H 6.783935 9.927735 11.114544 9.500295 10.454297 40 H 7.123336 8.932447 8.899917 9.047133 9.983333 41 H 4.914785 6.885770 6.623637 6.595600 7.520156 42 H 5.282729 6.498345 2.261607 3.352193 3.519842 43 H 4.706719 6.984694 3.837676 2.603980 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153009 0.000000 10 N 15.695697 14.242930 13.680446 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823763 15.426476 12 C 1.320973 2.200158 1.341865 7.203070 14.611030 13 C 3.610250 2.432010 1.452469 4.904811 12.355794 14 C 4.483242 2.877790 2.440267 3.780550 11.381952 15 C 4.944236 3.761579 3.296688 3.595037 10.954735 16 C 5.571977 4.258210 4.221728 4.006249 11.083991 17 C 6.199356 5.243059 5.179139 4.761606 11.247025 18 C 6.495388 5.925315 5.559346 4.991171 11.046948 19 C 5.731908 5.409007 4.778851 4.963942 11.294097 20 C 4.797384 4.301414 3.553931 4.493542 11.409645 21 C 5.792052 4.344414 3.768661 2.407137 9.950659 22 C 7.092973 5.399510 5.050171 1.301007 8.877005 23 C 9.195568 7.254748 7.183068 2.305866 7.771756 24 C 9.309506 7.570092 7.258341 1.376535 6.867227 25 C 10.638433 8.983630 8.586469 2.458066 5.391641 26 C 11.814003 10.040120 9.743583 3.736201 4.832338 27 C 13.049074 11.342748 10.980037 4.875272 3.509521 28 C 13.227799 11.695887 11.193092 5.073893 2.595351 29 C 12.196370 10.810378 10.208192 4.226513 3.511739 30 C 10.869159 9.437181 8.868950 2.842962 4.834746 31 C 14.587529 13.102580 12.563672 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182882 33 H 2.148062 3.228303 2.130206 7.348925 14.530956 34 H 5.852304 4.215809 4.461132 4.132543 11.218842 35 H 7.544669 7.008489 6.639002 5.379391 10.710242 36 H 6.048343 4.892946 4.047940 2.562485 9.713026 37 H 10.054411 8.032051 8.076295 3.348298 7.734658 38 H 11.853167 9.949956 9.785328 4.090161 5.634102 39 H 13.958130 12.179149 11.879083 5.838679 3.489159 40 H 12.516041 11.288060 10.588526 4.859950 3.492936 41 H 10.093419 8.813142 8.148641 2.473022 5.652677 42 H 3.932064 3.306639 2.066921 4.959688 12.149491 43 H 4.155091 2.788908 2.084426 5.108998 12.443503 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615558 1.517726 0.000000 15 C 4.686846 4.132744 2.686100 1.563382 0.000000 16 C 5.084469 5.053701 3.897169 2.591247 1.483585 17 C 5.847880 5.775369 4.999210 3.828872 2.455605 18 C 6.439359 5.931816 5.313707 4.368638 2.813880 19 C 5.895246 5.007888 4.508552 3.878460 2.422869 20 C 4.925105 3.926896 3.180543 2.682215 1.473386 21 C 5.491763 4.803318 2.599233 1.472408 1.580950 22 C 6.619235 6.183605 3.883942 2.623135 2.681559 23 C 8.507470 8.410334 6.087209 4.796356 4.887146 24 C 8.804582 8.387374 6.040888 4.837709 4.725734 25 C 10.205470 9.659031 7.320147 6.190957 5.956603 26 C 11.289879 10.874728 8.486742 7.335900 7.195383 27 C 12.582507 12.067831 9.693336 8.585888 8.363945 28 C 12.895335 12.180139 9.884481 8.852861 8.488353 29 C 11.965420 11.114265 8.908457 7.936714 7.474145 30 C 10.600773 9.810980 7.582533 6.567901 6.143270 31 C 14.292710 13.517293 11.244684 10.247857 9.844515 32 H 1.080122 3.133693 4.462259 4.879611 5.460924 33 H 3.147863 1.079564 2.879459 4.061527 4.428808 34 H 5.126835 5.450681 4.160449 2.760789 2.222187 35 H 7.508964 6.985528 6.339665 5.355442 3.795521 36 H 5.968711 4.908457 2.759577 2.182833 2.211309 37 H 9.279254 9.333674 7.032228 5.738470 5.863275 38 H 11.217904 10.984734 8.575560 7.390803 7.389246 39 H 13.433970 13.003496 10.601009 9.479378 9.313324 40 H 12.393785 11.397000 9.300636 8.416604 7.856921 41 H 9.925079 9.005176 6.882798 5.942509 5.413598 42 H 4.143625 2.666275 1.086811 2.174710 2.892609 43 H 3.900788 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759463 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640675 3.723987 4.034382 3.615489 2.644890 22 C 3.105671 4.125781 4.617411 4.556179 3.865314 23 C 4.750431 5.575522 6.279854 6.590004 6.129378 24 C 4.831575 5.532087 5.924180 6.115359 5.739782 25 C 6.072944 6.588119 6.783689 7.001624 6.786432 26 C 7.186185 7.701156 8.006989 8.321153 8.112639 27 C 8.377422 8.781092 8.950264 9.268091 9.160145 28 C 8.614318 8.901297 8.841616 9.081894 9.078219 29 C 7.718777 7.966623 7.758203 7.896306 7.921147 30 C 6.409064 6.761163 6.653640 6.767130 6.689002 31 C 9.972634 10.183939 10.038458 10.283427 10.352342 32 H 5.621802 6.317605 7.038463 6.644144 5.774748 33 H 5.519288 6.145068 6.051950 4.955743 3.927644 34 H 1.082004 2.111288 3.399722 3.841137 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326449 36 H 3.480371 4.375912 4.345911 3.672900 2.713331 37 H 5.576525 6.345873 7.138310 7.554690 7.138187 38 H 7.280753 7.886059 8.374994 8.740857 8.453117 39 H 9.261419 9.674624 9.915254 10.283371 10.167990 40 H 8.182021 8.328589 7.933707 7.997191 8.113860 41 H 5.817711 6.132802 5.871315 5.859751 5.798987 42 H 4.297555 5.239021 5.254835 4.244343 2.943751 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217036 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092556 4.721796 3.032786 2.509036 1.399992 27 C 7.276735 5.973667 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213373 4.271897 2.796291 29 C 6.484784 5.518032 4.950546 3.764154 2.421228 30 C 5.125504 4.133110 3.767874 2.484989 1.399533 31 C 8.825628 7.727408 6.625278 5.707723 4.232132 32 H 6.319300 7.334490 9.050983 9.470188 10.900883 33 H 5.016716 6.466790 8.799942 8.614402 9.790476 34 H 2.972922 3.099941 4.335918 4.720480 6.054396 35 H 4.843418 5.226949 6.636080 6.188723 6.854133 36 H 1.085254 2.125795 4.475723 3.903573 4.936995 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288740 4.841706 2.741837 2.737990 2.161345 39 H 8.219614 6.866908 5.077295 4.655014 3.405061 40 H 6.945149 6.153854 5.890035 4.632145 3.404443 41 H 4.471643 3.735348 4.030213 2.674308 2.145395 42 H 2.759440 4.155590 6.491564 6.216413 7.363211 43 H 3.069494 4.100686 6.082477 6.126092 7.404682 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398737 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926451 13.246256 13.629275 12.750271 11.375233 33 H 11.061249 12.185197 12.180841 11.044597 9.796917 34 H 7.024019 8.288338 8.698362 7.945562 6.616999 35 H 8.030920 8.852114 8.650838 7.577644 6.605709 36 H 6.242912 7.309304 7.307130 6.232028 4.945384 37 H 2.926798 4.257246 5.286555 5.303283 4.303128 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146828 1.083420 42 H 8.608524 9.725844 9.766378 8.692771 7.427769 43 H 8.476772 9.696844 9.971550 9.082870 7.770775 31 32 33 34 35 31 C 0.000000 32 H 15.040176 0.000000 33 H 13.469711 4.162744 0.000000 34 H 10.088028 5.528100 6.065086 0.000000 35 H 9.758409 8.079738 7.050426 4.189702 0.000000 36 H 8.624442 6.893189 4.890310 3.982097 5.084005 37 H 6.627236 9.743404 9.777976 5.035220 7.434798 38 H 4.584662 11.783574 11.266669 6.958309 8.471262 39 H 2.673482 14.059862 13.158203 9.092116 9.804734 40 H 2.675253 13.221512 11.231860 8.530788 7.677419 41 H 4.599849 10.745040 8.923194 6.177775 5.855866 42 H 11.072866 5.192954 2.573867 4.775424 6.225504 43 H 11.332225 4.806730 3.537309 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584354 2.284688 0.000000 39 H 8.301310 4.713451 2.456812 0.000000 40 H 6.560977 6.320996 4.954262 4.298536 0.000000 41 H 4.160512 4.771151 4.292826 4.954337 2.479760 42 H 2.499287 7.500280 8.826150 10.684049 8.967570 43 H 3.207755 6.965523 8.487994 10.552040 9.535326 41 42 43 41 H 0.000000 42 H 6.627460 0.000000 43 H 7.165672 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237892 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9886729568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9545894476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000015 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1221 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2494 1746. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001218 -0.000000233 0.000000134 2 9 -0.000000334 -0.000001897 0.000000011 3 9 -0.000001217 0.000000706 -0.000000153 4 8 0.000001012 0.000000369 0.000000142 5 1 0.000001066 0.000000399 0.000000107 6 7 -0.000000050 0.000001240 0.000000004 7 7 0.000000726 0.000000885 0.000000050 8 7 0.000000172 0.000001235 -0.000000011 9 7 0.000000060 0.000000021 0.000000068 10 7 -0.000000795 -0.000000799 -0.000000042 11 6 0.000000623 0.000000880 0.000000026 12 6 -0.000000218 0.000001388 -0.000000102 13 6 0.000000196 0.000001312 0.000000001 14 6 0.000000222 0.000000484 -0.000000002 15 6 -0.000000221 0.000000118 -0.000000017 16 6 -0.000000014 -0.000000734 0.000000061 17 6 -0.000000447 -0.000001344 0.000000010 18 6 -0.000001256 -0.000001011 -0.000000151 19 6 -0.000001292 -0.000000509 -0.000000140 20 6 -0.000000984 0.000000115 -0.000000174 21 6 0.000000014 0.000000464 -0.000000111 22 6 0.000000326 0.000000084 0.000000026 23 6 0.000001136 -0.000000405 0.000000165 24 6 0.000000459 -0.000000306 0.000000106 25 6 0.000000231 -0.000000393 0.000000025 26 6 0.000000681 -0.000000577 0.000000087 27 6 0.000000430 -0.000000697 0.000000079 28 6 -0.000000301 -0.000000595 -0.000000008 29 6 -0.000000764 -0.000000410 -0.000000077 30 6 -0.000000497 -0.000000311 -0.000000032 31 6 -0.000000545 -0.000000752 -0.000000131 32 1 0.000000920 0.000000671 0.000000100 33 1 -0.000000737 0.000001659 -0.000000142 34 1 0.000000528 -0.000000803 0.000000087 35 1 -0.000001578 -0.000001477 -0.000000120 36 1 -0.000000382 0.000000790 -0.000000065 37 1 0.000001541 -0.000000719 0.000000204 38 1 0.000001217 -0.000000677 0.000000192 39 1 0.000000763 -0.000000882 0.000000128 40 1 -0.000001305 -0.000000308 -0.000000161 41 1 -0.000000842 -0.000000108 -0.000000105 42 1 -0.000000345 0.000001485 -0.000000089 43 1 0.000000579 0.000001643 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000027 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= -1.59D-11 DEPred=-2.57D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.18926450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86928 0.13072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 -0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 0.00000 0.00000 2.74477 R13 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-0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 -0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.713467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669527 5.269935 7.278484 2 9 0 -1.115072 8.032253 3.889938 3 9 0 3.891452 9.710668 3.949347 4 8 0 3.114461 5.648248 4.846605 5 1 0 3.310362 5.419890 3.916267 6 7 0 5.280775 7.424231 0.936321 7 7 0 4.419030 6.009495 2.463431 8 7 0 4.982846 7.078419 3.075653 9 7 0 2.048237 7.513492 8.466229 10 7 0 -0.476367 9.384199 15.405901 11 6 0 4.621248 6.267864 1.183422 12 6 0 5.485266 7.908066 2.148367 13 6 0 4.947654 7.189099 4.523472 14 6 0 3.542149 6.942818 5.040573 15 6 0 2.431927 8.038005 4.930419 16 6 0 1.069219 7.566286 4.581806 17 6 0 0.118732 8.445214 4.213964 18 6 0 0.358944 9.865711 4.401120 19 6 0 1.646268 10.254527 4.347266 20 6 0 2.669040 9.406425 4.438411 21 6 0 3.080882 7.565693 6.292470 22 6 0 2.302057 6.892509 7.351520 23 6 0 1.021350 5.485243 8.851882 24 6 0 1.322207 6.728951 9.333538 25 6 0 0.937309 7.281650 10.646637 26 6 0 0.399098 6.469696 11.652140 27 6 0 0.031820 7.005717 12.875821 28 6 0 0.204921 8.373564 13.114546 29 6 0 0.748686 9.193477 12.120300 30 6 0 1.110675 8.647300 10.898901 31 6 0 -0.171914 8.933101 14.382045 32 1 0 4.280340 5.596823 0.408730 33 1 0 5.976191 8.836661 2.397694 34 1 0 0.844801 6.509546 4.642394 35 1 0 -0.460498 10.489194 4.752841 36 1 0 3.714615 8.343852 6.705541 37 1 0 0.453269 4.697148 9.323775 38 1 0 0.274092 5.404821 11.488700 39 1 0 -0.382889 6.370417 13.650163 40 1 0 0.883487 10.252719 12.307988 41 1 0 1.532852 9.275230 10.123485 42 1 0 5.318226 8.173732 4.796110 43 1 0 5.597728 6.424110 4.956778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183304 0.000000 3 F 5.978311 5.280709 0.000000 4 O 2.853942 4.948499 4.232261 0.000000 5 H 3.744239 5.139028 4.330074 0.977780 0.000000 6 N 7.609542 7.071096 4.029434 4.810130 4.096339 7 N 5.593875 6.062405 4.023054 2.740788 1.920290 8 N 5.649113 6.225549 2.980473 2.944914 2.500910 9 N 2.566653 5.587313 5.350443 4.209233 5.165102 10 N 9.358790 11.612627 12.265278 11.762232 12.730544 11 C 6.845312 6.583591 4.476141 4.009145 3.147369 12 C 6.916480 6.827368 3.005519 4.243581 3.747893 13 C 4.692483 6.153773 2.793473 2.416450 2.485865 14 C 3.363554 4.919404 2.995626 1.377117 1.907118 15 C 3.709026 3.696463 2.427038 2.486728 2.941884 16 C 3.592446 2.338147 3.600469 2.816381 3.173749 17 C 4.677461 1.340821 3.988084 4.147004 4.407688 18 C 5.578352 2.407404 3.564653 5.057501 5.358290 19 C 5.782623 3.573884 2.344135 4.860322 5.131148 20 C 5.116209 4.063087 1.351309 3.806431 4.071412 21 C 2.869608 4.857558 3.278439 2.401717 3.209902 22 C 1.743036 4.995832 4.694995 2.912522 3.871207 23 C 1.715247 5.972642 7.080010 4.522159 5.440968 24 C 2.544132 6.105055 6.669419 4.951026 5.917197 25 C 3.990940 7.101313 7.712378 6.406899 7.375324 26 C 4.709808 8.061394 9.057232 7.373146 8.331943 27 C 6.084835 9.116755 10.094327 8.707107 9.671468 28 C 6.770318 9.324819 9.968912 9.178867 10.147723 29 C 6.299628 8.518267 8.769773 8.430431 9.386602 30 C 4.982603 7.379552 7.560408 7.045549 8.000748 31 C 8.201846 10.572861 11.223045 10.607315 11.575897 32 H 7.356406 6.867358 5.441592 4.588753 3.643485 33 H 7.422331 7.291082 2.741834 4.934839 4.592062 34 H 3.027504 2.593440 4.473206 2.436164 2.791702 35 H 6.177099 2.685074 4.493459 6.018628 6.373154 36 H 3.736257 5.599160 3.081568 3.328980 4.061161 37 H 2.447567 6.565760 8.114244 5.294486 6.158447 38 H 4.437494 8.159311 9.405713 7.228027 8.158486 39 H 6.783935 9.927728 11.114544 9.500296 10.454297 40 H 7.123335 8.932427 8.899918 9.047133 9.983333 41 H 4.914784 6.885753 6.623638 6.595600 7.520156 42 H 5.282728 6.498345 2.261607 3.352193 3.519842 43 H 4.706718 6.984694 3.837676 2.603980 2.706135 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194924 6.626933 6.153009 0.000000 10 N 15.695697 14.242930 13.680447 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823762 15.426475 12 C 1.320973 2.200158 1.341865 7.203071 14.611032 13 C 3.610250 2.432010 1.452469 4.904812 12.355798 14 C 4.483242 2.877789 2.440267 3.780550 11.381952 15 C 4.944236 3.761577 3.296688 3.595036 10.954731 16 C 5.571978 4.258209 4.221728 4.006246 11.083983 17 C 6.199358 5.243058 5.179140 4.761601 11.247012 18 C 6.495389 5.925313 5.559346 4.991167 11.046936 19 C 5.731907 5.409005 4.778850 4.963940 11.294090 20 C 4.797383 4.301411 3.553930 4.493541 11.409642 21 C 5.792052 4.344413 3.768661 2.407137 9.950659 22 C 7.092973 5.399509 5.050171 1.301007 8.877005 23 C 9.195568 7.254748 7.183068 2.305866 7.771755 24 C 9.309507 7.570092 7.258341 1.376535 6.867227 25 C 10.638433 8.983630 8.586470 2.458066 5.391641 26 C 11.814003 10.040120 9.743583 3.736201 4.832338 27 C 13.049074 11.342748 10.980038 4.875272 3.509521 28 C 13.227799 11.695887 11.193093 5.073893 2.595351 29 C 12.196370 10.810378 10.208193 4.226514 3.511739 30 C 10.869159 9.437181 8.868952 2.842963 4.834746 31 C 14.587529 13.102579 12.563673 6.476206 1.159509 32 H 2.149103 2.100317 3.130674 8.577831 16.182880 33 H 2.148062 3.228303 2.130206 7.348926 14.530959 34 H 5.852306 4.215809 4.461133 4.132539 11.218833 35 H 7.544669 7.008487 6.639001 5.379387 10.710227 36 H 6.048343 4.892946 4.047940 2.562486 9.713028 37 H 10.054411 8.032050 8.076295 3.348298 7.734657 38 H 11.853167 9.949955 9.785328 4.090160 5.634102 39 H 13.958130 12.179148 11.879084 5.838679 3.489159 40 H 12.516041 11.288060 10.588528 4.859950 3.492936 41 H 10.093419 8.813142 8.148642 2.473023 5.652677 42 H 3.932064 3.306639 2.066921 4.959689 12.149494 43 H 4.155090 2.788909 2.084426 5.109000 12.443509 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061728 3.615558 1.517726 0.000000 15 C 4.686845 4.132745 2.686099 1.563382 0.000000 16 C 5.084469 5.053703 3.897169 2.591247 1.483585 17 C 5.847879 5.775371 4.999211 3.828872 2.455605 18 C 6.439357 5.931817 5.313707 4.368638 2.813880 19 C 5.895243 5.007888 4.508552 3.878460 2.422869 20 C 4.925102 3.926895 3.180542 2.682215 1.473386 21 C 5.491763 4.803318 2.599233 1.472408 1.580950 22 C 6.619235 6.183605 3.883942 2.623135 2.681559 23 C 8.507470 8.410334 6.087209 4.796356 4.887146 24 C 8.804582 8.387374 6.040888 4.837709 4.725733 25 C 10.205470 9.659032 7.320149 6.190957 5.956601 26 C 11.289878 10.874728 8.486743 7.335900 7.195382 27 C 12.582507 12.067832 9.693337 8.585888 8.363943 28 C 12.895334 12.180140 9.884484 8.852862 8.488350 29 C 11.965419 11.114266 8.908460 7.936714 7.474142 30 C 10.600773 9.810982 7.582536 6.567902 6.143266 31 C 14.292710 13.517295 11.244687 10.247858 9.844512 32 H 1.080122 3.133693 4.462259 4.879610 5.460923 33 H 3.147863 1.079564 2.879458 4.061528 4.428810 34 H 5.126836 5.450683 4.160449 2.760789 2.222187 35 H 7.508963 6.985529 6.339664 5.355442 3.795521 36 H 5.968711 4.908457 2.759577 2.182833 2.211309 37 H 9.279254 9.333674 7.032228 5.738470 5.863275 38 H 11.217904 10.984734 8.575560 7.390803 7.389246 39 H 13.433970 13.003496 10.601010 9.479378 9.313322 40 H 12.393784 11.397002 9.300640 8.416605 7.856916 41 H 9.925078 9.005177 6.882802 5.942509 5.413593 42 H 4.143625 2.666275 1.086811 2.174709 2.892609 43 H 3.900788 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413398 1.452770 0.000000 19 C 2.759462 2.371656 1.345839 0.000000 20 C 2.442561 2.734662 2.355606 1.331783 0.000000 21 C 2.640674 3.723987 4.034382 3.615489 2.644890 22 C 3.105669 4.125780 4.617410 4.556179 3.865315 23 C 4.750430 5.575520 6.279854 6.590004 6.129378 24 C 4.831572 5.532083 5.924177 6.115357 5.739781 25 C 6.072939 6.588112 6.783683 7.001620 6.786430 26 C 7.186181 7.701152 8.006985 8.321151 8.112638 27 C 8.377417 8.781086 8.950258 9.268088 9.160143 28 C 8.614311 8.901287 8.841607 9.081888 9.078216 29 C 7.718768 7.966610 7.758191 7.896298 7.921144 30 C 6.409056 6.761152 6.653629 6.767123 6.688999 31 C 9.972627 10.183927 10.038448 10.283421 10.352339 32 H 5.621801 6.317604 7.038461 6.644141 5.774745 33 H 5.519291 6.145071 6.051952 4.955744 3.927646 34 H 1.082004 2.111288 3.399722 3.841136 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375912 4.345911 3.672900 2.713331 37 H 5.576524 6.345871 7.138310 7.554690 7.138187 38 H 7.280751 7.886057 8.374994 8.740857 8.453117 39 H 9.261416 9.674619 9.915250 10.283369 10.167989 40 H 8.182011 8.328574 7.933692 7.997182 8.113855 41 H 5.817702 6.132789 5.871302 5.859743 5.798983 42 H 4.297555 5.239021 5.254835 4.244342 2.943750 43 H 4.685356 5.886937 6.292712 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423158 0.000000 24 C 3.611256 2.217036 1.367230 0.000000 25 C 4.861518 3.587724 2.540726 1.475755 0.000000 26 C 6.092556 4.721796 3.032786 2.509036 1.399992 27 C 7.276735 5.973667 4.413966 3.780142 2.421841 28 C 7.447451 6.309039 5.213373 4.271897 2.796291 29 C 6.484784 5.518032 4.950546 3.764154 2.421228 30 C 5.125505 4.133110 3.767874 2.484989 1.399533 31 C 8.825629 7.727408 6.625278 5.707723 4.232132 32 H 6.319299 7.334490 9.050982 9.470188 10.900882 33 H 5.016717 6.466790 8.799943 8.614403 9.790477 34 H 2.972921 3.099939 4.335915 4.720475 6.054390 35 H 4.843417 5.226948 6.636079 6.188719 6.854125 36 H 1.085254 2.125795 4.475723 3.903573 4.936997 37 H 4.931705 3.482444 1.080043 2.209836 2.943452 38 H 6.288739 4.841705 2.741837 2.737990 2.161345 39 H 8.219614 6.866908 5.077295 4.655014 3.405061 40 H 6.945150 6.153854 5.890034 4.632145 3.404443 41 H 4.471644 3.735348 4.030212 2.674308 2.145395 42 H 2.759440 4.155590 6.491563 6.216414 7.363213 43 H 3.069494 4.100686 6.082477 6.126094 7.404685 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411570 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926450 13.246255 13.629273 12.750269 11.375231 33 H 11.061250 12.185198 12.180843 11.044600 9.796919 34 H 7.024015 8.288332 8.698354 7.945552 6.616991 35 H 8.030915 8.852107 8.650826 7.577629 6.605696 36 H 6.242912 7.309305 7.307132 6.232031 4.945387 37 H 2.926798 4.257246 5.286554 5.303282 4.303128 38 H 1.084573 2.132057 3.385497 3.870152 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869888 3.404526 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608525 9.725846 9.766381 8.692775 7.427773 43 H 8.476774 9.696847 9.971555 9.082876 7.770781 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469713 4.162744 0.000000 34 H 10.088019 5.528101 6.065089 0.000000 35 H 9.758396 8.079736 7.050429 4.189702 0.000000 36 H 8.624444 6.893188 4.890310 3.982096 5.084004 37 H 6.627235 9.743404 9.777977 5.035217 7.434797 38 H 4.584662 11.783574 11.266669 6.958307 8.471261 39 H 2.673482 14.059861 13.158203 9.092111 9.804728 40 H 2.675253 13.221509 11.231864 8.530778 7.677399 41 H 4.599849 10.745038 8.923197 6.177765 5.855849 42 H 11.072869 5.192954 2.573867 4.775424 6.225503 43 H 11.332231 4.806731 3.537308 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584353 2.284689 0.000000 39 H 8.301311 4.713451 2.456812 0.000000 40 H 6.560980 6.320995 4.954262 4.298536 0.000000 41 H 4.160516 4.771150 4.292826 4.954337 2.479760 42 H 2.499287 7.500279 8.826149 10.684049 8.967575 43 H 3.207755 6.965523 8.487994 10.552042 9.535333 41 42 43 41 H 0.000000 42 H 6.627464 0.000000 43 H 7.165679 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618158 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9889007771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9548172620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3455 1168. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2633 620. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001202 -0.000000267 0.000000145 2 9 -0.000000246 -0.000001885 0.000000010 3 9 -0.000001186 0.000000728 -0.000000148 4 8 0.000000998 0.000000343 0.000000145 5 1 0.000001093 0.000000410 0.000000138 6 7 -0.000000091 0.000001259 -0.000000038 7 7 0.000000755 0.000000885 0.000000031 8 7 0.000000148 0.000001244 0.000000028 9 7 0.000000080 0.000000032 0.000000026 10 7 -0.000000766 -0.000000798 0.000000009 11 6 0.000000721 0.000000838 0.000000036 12 6 -0.000000249 0.000001361 -0.000000124 13 6 0.000000190 0.000001305 -0.000000021 14 6 0.000000211 0.000000439 0.000000004 15 6 -0.000000120 0.000000111 0.000000007 16 6 -0.000000099 -0.000000715 0.000000052 17 6 -0.000000530 -0.000001271 -0.000000019 18 6 -0.000001156 -0.000001001 -0.000000110 19 6 -0.000001447 -0.000000595 -0.000000147 20 6 -0.000001022 0.000000227 -0.000000185 21 6 0.000000043 0.000000457 -0.000000060 22 6 0.000000267 0.000000136 0.000000064 23 6 0.000001133 -0.000000437 0.000000145 24 6 0.000000484 -0.000000285 0.000000045 25 6 0.000000225 -0.000000379 0.000000012 26 6 0.000000593 -0.000000587 0.000000122 27 6 0.000000373 -0.000000566 0.000000092 28 6 -0.000000315 -0.000000568 0.000000091 29 6 -0.000000734 -0.000000481 0.000000052 30 6 -0.000000444 -0.000000270 -0.000000007 31 6 -0.000000510 -0.000000836 -0.000000359 32 1 0.000000921 0.000000665 0.000000092 33 1 -0.000000740 0.000001689 -0.000000136 34 1 0.000000519 -0.000000871 0.000000077 35 1 -0.000001550 -0.000001505 -0.000000155 36 1 -0.000000386 0.000000789 -0.000000065 37 1 0.000001545 -0.000000734 0.000000213 38 1 0.000001154 -0.000000678 0.000000157 39 1 0.000000716 -0.000000867 0.000000072 40 1 -0.000001232 -0.000000348 -0.000000155 41 1 -0.000000779 -0.000000126 -0.000000088 42 1 -0.000000331 0.000001507 -0.000000081 43 1 0.000000562 0.000001644 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000075 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= 1.18D-11 DEPred=-1.71D-12 R=-6.90D+00 Trust test=-6.90D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.62725455D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 -0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 0.00000 0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 -0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 -0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 -0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51671 -0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 -0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 -0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 0.00000 0.00000 -0.00000 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.837545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669507 5.269953 7.278467 2 9 0 -1.115098 8.032210 3.889939 3 9 0 3.891399 9.710685 3.949300 4 8 0 3.114476 5.648258 4.846611 5 1 0 3.310402 5.419887 3.916281 6 7 0 5.280805 7.424210 0.936329 7 7 0 4.419090 6.009475 2.463455 8 7 0 4.982862 7.078430 3.075664 9 7 0 2.048222 7.513504 8.466222 10 7 0 -0.476301 9.384180 15.405929 11 6 0 4.621317 6.267825 1.183443 12 6 0 5.485266 7.908075 2.148368 13 6 0 4.947648 7.189135 4.523480 14 6 0 3.542142 6.942835 5.040569 15 6 0 2.431909 8.038008 4.930402 16 6 0 1.069204 7.566270 4.581793 17 6 0 0.118702 8.445185 4.213962 18 6 0 0.358896 9.865686 4.401121 19 6 0 1.646216 10.254515 4.347257 20 6 0 2.669001 9.406429 4.438387 21 6 0 3.080861 7.565714 6.292459 22 6 0 2.302038 6.892526 7.351509 23 6 0 1.021333 5.485255 8.851867 24 6 0 1.322192 6.728961 9.333528 25 6 0 0.937305 7.281654 10.646633 26 6 0 0.399014 6.469714 11.652106 27 6 0 0.031753 7.005730 12.875794 28 6 0 0.204951 8.373558 13.114558 29 6 0 0.748793 9.193457 12.120343 30 6 0 1.110764 8.647285 10.898937 31 6 0 -0.171864 8.933088 14.382065 32 1 0 4.280441 5.596757 0.408761 33 1 0 5.976156 8.836692 2.397683 34 1 0 0.844803 6.509526 4.642373 35 1 0 -0.460550 10.489158 4.752851 36 1 0 3.714583 8.343881 6.705531 37 1 0 0.453256 4.697156 9.323758 38 1 0 0.273927 5.404853 11.488636 39 1 0 -0.383018 6.370440 13.650111 40 1 0 0.883668 10.252684 12.308060 41 1 0 1.532998 9.275205 10.123544 42 1 0 5.318197 8.173781 4.796106 43 1 0 5.597733 6.424168 4.956808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183262 0.000000 3 F 5.978316 5.280701 0.000000 4 O 2.853941 4.948510 4.232268 0.000000 5 H 3.744237 5.139063 4.330080 0.977780 0.000000 6 N 7.609535 7.071142 4.029443 4.810124 4.096330 7 N 5.593875 6.062470 4.023077 2.740789 1.920288 8 N 5.649111 6.225580 2.980486 2.944912 2.500904 9 N 2.566653 5.587308 5.350466 4.209231 5.165103 10 N 9.358793 11.612661 12.265307 11.762228 12.730544 11 C 6.845308 6.583664 4.476162 4.009143 3.147364 12 C 6.916475 6.827392 3.005523 4.243575 3.747884 13 C 4.692486 6.153782 2.793485 2.416451 2.485862 14 C 3.363552 4.919408 2.995637 1.377116 1.907118 15 C 3.709015 3.696464 2.427040 2.486730 2.941896 16 C 3.592420 2.338148 3.600465 2.816387 3.173773 17 C 4.677423 1.340821 3.988079 4.147013 4.407720 18 C 5.578314 2.407405 3.564652 5.057508 5.358320 19 C 5.782594 3.573881 2.344135 4.860324 5.131168 20 C 5.116198 4.063086 1.351309 3.806435 4.071426 21 C 2.869608 4.857550 3.278455 2.401717 3.209904 22 C 1.743036 4.995814 4.695010 2.912521 3.871209 23 C 1.715247 5.972607 7.080021 4.522156 5.440967 24 C 2.544132 6.105039 6.669439 4.951024 5.917197 25 C 3.990941 7.101310 7.712402 6.406897 7.375325 26 C 4.709809 8.061337 9.057255 7.373147 8.331945 27 C 6.084836 9.116716 10.094352 8.707106 9.671469 28 C 6.770321 9.324840 9.968940 9.178865 10.147724 29 C 6.299632 8.518340 8.769803 8.430426 9.386602 30 C 4.982607 7.379622 7.560437 7.045543 8.000749 31 C 8.201849 10.572889 11.223073 10.607311 11.575898 32 H 7.356401 6.867450 5.441615 4.588751 3.643481 33 H 7.422325 7.291084 2.741823 4.934832 4.592052 34 H 3.027485 2.593441 4.473200 2.436168 2.791720 35 H 6.177052 2.685077 4.493460 6.018631 6.373181 36 H 3.736258 5.599153 3.081595 3.328979 4.061160 37 H 2.447566 6.565722 8.114253 5.294482 6.158444 38 H 4.437495 8.159202 9.405736 7.228033 8.158490 39 H 6.783935 9.927657 11.114568 9.500297 10.454298 40 H 7.123339 8.932543 8.899949 9.047125 9.983332 41 H 4.914788 6.885875 6.623669 6.595593 7.520157 42 H 5.282734 6.498343 2.261616 3.352194 3.519839 43 H 4.706726 6.984705 3.837687 2.603986 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626939 6.153008 0.000000 10 N 15.695703 14.242932 13.680438 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823771 15.426486 12 C 1.320972 2.200158 1.341865 7.203071 14.611027 13 C 3.610250 2.432010 1.452469 4.904804 12.355774 14 C 4.483242 2.877797 2.440269 3.780549 11.381948 15 C 4.944248 3.761604 3.296696 3.595044 10.954749 16 C 5.571999 4.258251 4.221745 4.006251 11.084011 17 C 6.199402 5.243119 5.179169 4.761595 11.247038 18 C 6.495443 5.925377 5.559379 4.991155 11.046955 19 C 5.731954 5.409057 4.778878 4.963932 11.294105 20 C 4.797408 4.301449 3.553948 4.493549 11.409663 21 C 5.792056 4.344422 3.768663 2.407138 9.950656 22 C 7.092974 5.399515 5.050171 1.301007 8.877003 23 C 9.195564 7.254748 7.183066 2.305866 7.771760 24 C 9.309509 7.570095 7.258340 1.376535 6.867228 25 C 10.638437 8.983634 8.586467 2.458066 5.391641 26 C 11.814010 10.040126 9.743590 3.736207 4.832337 27 C 13.049081 11.342753 10.980041 4.875275 3.509520 28 C 13.227805 11.695890 11.193086 5.073891 2.595350 29 C 12.196374 10.810379 10.208178 4.226507 3.511738 30 C 10.869164 9.437182 8.868937 2.842955 4.834746 31 C 14.587534 13.102582 12.563665 6.476204 1.159510 32 H 2.149103 2.100317 3.130675 8.577843 16.182899 33 H 2.148062 3.228302 2.130206 7.348922 14.530947 34 H 5.852310 4.215835 4.461139 4.132554 11.218872 35 H 7.544728 7.008551 6.639033 5.379366 10.710242 36 H 6.048351 4.892953 4.047942 2.562482 9.713015 37 H 10.054403 8.032047 8.076291 3.348298 7.734668 38 H 11.853178 9.949966 9.785347 4.090173 5.634099 39 H 13.958137 12.179154 11.879092 5.838684 3.489159 40 H 12.516044 11.288059 10.588504 4.859940 3.492937 41 H 10.093422 8.813142 8.148619 2.473007 5.652676 42 H 3.932065 3.306640 2.066921 4.959683 12.149470 43 H 4.155091 2.788903 2.084425 5.108979 12.443460 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061733 3.615556 1.517726 0.000000 15 C 4.686871 4.132746 2.686097 1.563381 0.000000 16 C 5.084510 5.053711 3.897173 2.591249 1.483587 17 C 5.847947 5.775394 4.999219 3.828874 2.455607 18 C 6.439432 5.931846 5.313713 4.368639 2.813881 19 C 5.895306 5.007913 4.508555 3.878459 2.422865 20 C 4.925143 3.926907 3.180545 2.682218 1.473387 21 C 5.491772 4.803318 2.599229 1.472408 1.580949 22 C 6.619240 6.183604 3.883939 2.623134 2.681558 23 C 8.507469 8.410330 6.087208 4.796354 4.887142 24 C 8.804588 8.387373 6.040883 4.837708 4.725737 25 C 10.205477 9.659031 7.320138 6.190956 5.956611 26 C 11.289885 10.874736 8.486751 7.335906 7.195381 27 C 12.582514 12.067837 9.693339 8.585891 8.363946 28 C 12.895344 12.180137 9.884466 8.852859 8.488365 29 C 11.965431 11.114255 8.908424 7.936705 7.474168 30 C 10.600784 9.810971 7.582502 6.567893 6.143293 31 C 14.292720 13.517290 11.244665 10.247854 9.844528 32 H 1.080122 3.133693 4.462259 4.879617 5.460954 33 H 3.147863 1.079564 2.879459 4.061523 4.428799 34 H 5.126858 5.450679 4.160450 2.760789 2.222189 35 H 7.509041 6.985560 6.339667 5.355440 3.795521 36 H 5.968721 4.908460 2.759572 2.182834 2.211311 37 H 9.279249 9.333668 7.032225 5.738467 5.863270 38 H 11.217910 10.984752 8.575589 7.390817 7.389236 39 H 13.433976 13.003506 10.601022 9.479384 9.313319 40 H 12.393798 11.396984 9.300589 8.416591 7.856951 41 H 9.925092 9.005160 6.882749 5.942495 5.413632 42 H 4.143626 2.666276 1.086811 2.174709 2.892599 43 H 3.900784 3.178359 1.093416 2.121670 3.553536 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759458 2.371653 1.345838 0.000000 20 C 2.442560 2.734663 2.355608 1.331782 0.000000 21 C 2.640671 3.723978 4.034369 3.615477 2.644891 22 C 3.105662 4.125762 4.617388 4.556161 3.865314 23 C 4.750415 5.575490 6.279820 6.589979 6.129373 24 C 4.831571 5.532068 5.924156 6.115344 5.739786 25 C 6.072948 6.588109 6.783672 7.001615 6.786440 26 C 7.186161 7.701107 8.006936 8.321121 8.112637 27 C 8.377408 8.781055 8.950221 9.268066 9.160146 28 C 8.614333 8.901302 8.841614 9.081895 9.078233 29 C 7.718817 7.966667 7.758241 7.896333 7.921174 30 C 6.409105 6.761207 6.653677 6.767157 6.689029 31 C 9.972652 10.183948 10.038461 10.283432 10.352358 32 H 5.621852 6.317687 7.038552 6.644215 5.774793 33 H 5.519283 6.145073 6.051959 4.955749 3.927640 34 H 1.082004 2.111288 3.399724 3.841132 3.429483 35 H 3.303435 2.191748 1.088082 2.158246 3.326452 36 H 3.480370 4.375905 4.345899 3.672891 2.713337 37 H 5.576508 6.345839 7.138275 7.554665 7.138181 38 H 7.280705 7.885974 8.374910 8.740806 8.453106 39 H 9.261390 9.674564 9.915190 10.283332 10.167984 40 H 8.182081 8.328664 7.933779 7.997242 8.113896 41 H 5.817780 6.132889 5.871398 5.859809 5.799029 42 H 4.297551 5.239017 5.254829 4.244334 2.943744 43 H 4.685361 5.886944 6.292714 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092563 4.721801 3.032784 2.509037 1.399992 27 C 7.276739 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309038 5.213378 4.271898 2.796292 29 C 6.484776 5.518028 4.950553 3.764155 2.421228 30 C 5.125497 4.133105 3.767881 2.484989 1.399533 31 C 8.825625 7.727406 6.625283 5.707724 4.232132 32 H 6.319311 7.334497 9.050981 9.470195 10.900894 33 H 5.016712 6.466786 8.799937 8.614399 9.790473 34 H 2.972923 3.099942 4.335912 4.720486 6.054410 35 H 4.843399 5.226918 6.636034 6.188687 6.854104 36 H 1.085254 2.125794 4.475723 3.903572 4.936992 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741830 2.737993 2.161346 39 H 8.219621 6.866912 5.077293 4.655015 3.405061 40 H 6.945136 6.153847 5.890042 4.632145 3.404443 41 H 4.471627 3.735339 4.030221 2.674308 2.145395 42 H 2.759437 4.155589 6.491565 6.216411 7.363205 43 H 3.069484 4.100678 6.082473 6.126078 7.404660 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721128 2.454593 1.435841 2.455767 3.722768 32 H 11.926455 13.246263 13.629289 12.750292 11.375252 33 H 11.061259 12.185203 12.180834 11.044579 9.796899 34 H 7.024006 8.288334 8.698387 7.945611 6.617049 35 H 8.030846 8.852052 8.650826 7.577683 6.605746 36 H 6.242924 7.309311 7.307121 6.232004 4.945359 37 H 2.926792 4.257245 5.286563 5.303296 4.303141 38 H 1.084573 2.132056 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870289 3.394531 2.146827 1.083420 42 H 8.608539 9.725852 9.766363 8.692735 7.427735 43 H 8.476778 9.696839 9.971514 9.082809 7.770716 31 32 33 34 35 31 C 0.000000 32 H 15.040192 0.000000 33 H 13.469702 4.162744 0.000000 34 H 10.088056 5.528131 6.065074 0.000000 35 H 9.758404 8.079833 7.050437 4.189704 0.000000 36 H 8.624431 6.893200 4.890310 3.982100 5.083986 37 H 6.627245 9.743398 9.777970 5.035212 7.434750 38 H 4.584660 11.783574 11.266692 6.958269 8.471151 39 H 2.673482 14.059865 13.158215 9.092097 9.804645 40 H 2.675253 13.221537 11.231832 8.530856 7.677501 41 H 4.599848 10.745066 8.923165 6.177850 5.855959 42 H 11.072847 5.192956 2.573867 4.775420 6.225493 43 H 11.332185 4.806725 3.537315 4.764084 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548871 0.000000 38 H 6.584382 2.284664 0.000000 39 H 8.301324 4.713445 2.456809 0.000000 40 H 6.560940 6.321013 4.954261 4.298536 0.000000 41 H 4.160467 4.771167 4.292826 4.954337 2.479759 42 H 2.499284 7.500281 8.826187 10.684068 8.967516 43 H 3.207738 6.965520 8.488032 10.552051 9.535242 41 42 43 41 H 0.000000 42 H 6.627403 0.000000 43 H 7.165587 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237878 0.0641716 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9879177542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9538342832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000019 -0.000028 0.000019 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2422 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2473. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1858 690. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001138 -0.000000237 0.000000274 2 9 -0.000000356 -0.000001989 0.000000077 3 9 -0.000001074 0.000000568 -0.000000166 4 8 0.000000840 0.000000312 -0.000000106 5 1 0.000000979 0.000000335 0.000000057 6 7 0.000000360 0.000001025 -0.000000106 7 7 0.000000806 0.000000711 0.000000244 8 7 0.000000191 0.000001074 -0.000000288 9 7 -0.000000093 0.000000102 0.000000057 10 7 -0.000000792 -0.000000816 -0.000000210 11 6 0.000000097 0.000001177 0.000000137 12 6 -0.000000293 0.000001658 0.000000128 13 6 0.000000112 0.000001168 0.000000037 14 6 0.000000785 0.000001331 0.000000054 15 6 -0.000001026 -0.000000514 -0.000000127 16 6 0.000000179 -0.000000678 -0.000000185 17 6 -0.000000369 -0.000000910 -0.000000151 18 6 -0.000001341 -0.000001638 -0.000000060 19 6 -0.000001493 0.000000143 -0.000000322 20 6 -0.000000639 -0.000000146 0.000000005 21 6 -0.000000070 0.000000360 0.000000356 22 6 0.000000754 -0.000000029 -0.000000072 23 6 0.000001101 -0.000000449 0.000000253 24 6 0.000000532 -0.000000253 0.000000072 25 6 0.000000219 -0.000000384 0.000000104 26 6 0.000000727 -0.000000628 -0.000000038 27 6 0.000000350 -0.000000828 0.000000081 28 6 -0.000000274 -0.000000692 -0.000000227 29 6 -0.000000687 -0.000000267 -0.000000196 30 6 -0.000000483 -0.000000408 -0.000000182 31 6 -0.000000672 -0.000000560 0.000000518 32 1 0.000000971 0.000000657 0.000000086 33 1 -0.000000720 0.000001707 -0.000000194 34 1 0.000000503 -0.000000792 0.000000136 35 1 -0.000001466 -0.000001448 -0.000000094 36 1 -0.000000394 0.000000852 -0.000000102 37 1 0.000001503 -0.000000738 0.000000245 38 1 0.000001240 -0.000000698 0.000000137 39 1 0.000000713 -0.000000890 0.000000189 40 1 -0.000001295 -0.000000253 -0.000000122 41 1 -0.000000785 -0.000000110 -0.000000104 42 1 -0.000000408 0.000001503 -0.000000149 43 1 0.000000630 0.000001669 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 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 0.000000468 RMS 0.000000114 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -3.18D-12 DEPred=-6.84D-11 R= 4.66D-02 Trust test= 4.66D-02 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.00810486D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079913D-03 Quartic linear search produced a step of -0.56543. Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 0.00000 0.00000 2.49707 R11 2.53576 0.00000 -0.00000 0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 0.00000 2.45855 R14 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 -0.00000 -0.00000 0.00000 -0.00000 2.19116 R16 2.04113 -0.00000 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0.00000 0.00000 2.09498 A7 2.27942 -0.00000 -0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 -0.00000 -0.00000 -0.00000 1.95057 A9 2.00239 0.00000 0.00000 -0.00000 0.00000 2.00240 A10 2.15729 -0.00000 -0.00000 0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 0.00000 2.12350 A12 1.92798 -0.00000 -0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 -0.00000 0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 -0.00000 0.00000 0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 -0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 -0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 -0.00000 -0.00000 -0.00000 2.01315 A23 2.00439 0.00000 -0.00000 0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 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0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.850612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669527 5.269937 7.278482 2 9 0 -1.115078 8.032226 3.889939 3 9 0 3.891434 9.710674 3.949341 4 8 0 3.114471 5.648249 4.846608 5 1 0 3.310376 5.419889 3.916272 6 7 0 5.280778 7.424234 0.936322 7 7 0 4.419045 6.009496 2.463435 8 7 0 4.982848 7.078427 3.075655 9 7 0 2.048236 7.513493 8.466229 10 7 0 -0.476349 9.384199 15.405907 11 6 0 4.621263 6.267862 1.183425 12 6 0 5.485263 7.908076 2.148366 13 6 0 4.947654 7.189111 4.523473 14 6 0 3.542150 6.942822 5.040573 15 6 0 2.431922 8.038004 4.930418 16 6 0 1.069216 7.566274 4.581807 17 6 0 0.118723 8.445195 4.213964 18 6 0 0.358926 9.865694 4.401117 19 6 0 1.646248 10.254518 4.347262 20 6 0 2.669026 9.406424 4.438406 21 6 0 3.080880 7.565697 6.292469 22 6 0 2.302057 6.892511 7.351520 23 6 0 1.021348 5.485245 8.851879 24 6 0 1.322204 6.728953 9.333536 25 6 0 0.937308 7.281651 10.646636 26 6 0 0.399057 6.469706 11.652125 27 6 0 0.031782 7.005727 12.875807 28 6 0 0.204929 8.373565 13.114548 29 6 0 0.748734 9.193470 12.120317 30 6 0 1.110717 8.647293 10.898917 31 6 0 -0.171900 8.933102 14.382049 32 1 0 4.280363 5.596814 0.408735 33 1 0 5.976177 8.836677 2.397691 34 1 0 0.844805 6.509533 4.642396 35 1 0 -0.460520 10.489173 4.752837 36 1 0 3.714610 8.343859 6.705539 37 1 0 0.453267 4.697149 9.323771 38 1 0 0.274013 5.404838 11.488672 39 1 0 -0.382959 6.370434 13.650137 40 1 0 0.883570 10.252705 12.308017 41 1 0 1.532924 9.275217 10.123512 42 1 0 5.318219 8.173747 4.796109 43 1 0 5.597733 6.424129 4.956782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183289 0.000000 3 F 5.978311 5.280708 0.000000 4 O 2.853943 4.948499 4.232264 0.000000 5 H 3.744239 5.139031 4.330077 0.977780 0.000000 6 N 7.609541 7.071102 4.029437 4.810130 4.096338 7 N 5.593877 6.062414 4.023060 2.740789 1.920291 8 N 5.649114 6.225552 2.980476 2.944914 2.500910 9 N 2.566653 5.587313 5.350445 4.209233 5.165103 10 N 9.358791 11.612636 12.265277 11.762232 12.730544 11 C 6.845313 6.583602 4.476148 4.009146 3.147369 12 C 6.916480 6.827370 3.005521 4.243581 3.747892 13 C 4.692485 6.153773 2.793476 2.416450 2.485864 14 C 3.363554 4.919404 2.995629 1.377116 1.907118 15 C 3.709022 3.696463 2.427039 2.486729 2.941887 16 C 3.592436 2.338147 3.600469 2.816382 3.173753 17 C 4.677449 1.340821 3.988084 4.147005 4.407692 18 C 5.578341 2.407404 3.564653 5.057503 5.358295 19 C 5.782615 3.573884 2.344135 4.860323 5.131151 20 C 5.116204 4.063087 1.351309 3.806432 4.071415 21 C 2.869608 4.857557 3.278441 2.401717 3.209902 22 C 1.743036 4.995828 4.694996 2.912522 3.871208 23 C 1.715247 5.972627 7.080009 4.522160 5.440969 24 C 2.544132 6.105048 6.669420 4.951026 5.917198 25 C 3.990940 7.101310 7.712378 6.406900 7.375325 26 C 4.709808 8.061365 9.057232 7.373149 8.331946 27 C 6.084835 9.116732 10.094327 8.707109 9.671470 28 C 6.770320 9.324824 9.968912 9.178868 10.147724 29 C 6.299630 8.518298 8.769773 8.430429 9.386601 30 C 4.982605 7.379583 7.560408 7.045547 8.000748 31 C 8.201847 10.572868 11.223044 10.607315 11.575898 32 H 7.356407 6.867372 5.441599 4.588754 3.643486 33 H 7.422330 7.291080 2.741832 4.934838 4.592061 34 H 3.027493 2.593439 4.473207 2.436164 2.791706 35 H 6.177087 2.685074 4.493459 6.018629 6.373158 36 H 3.736257 5.599161 3.081572 3.328979 4.061160 37 H 2.447567 6.565742 8.114242 5.294486 6.158447 38 H 4.437495 8.159258 9.405715 7.228033 8.158491 39 H 6.783935 9.927689 11.114544 9.500299 10.454300 40 H 7.123337 8.932478 8.899917 9.047130 9.983331 41 H 4.914786 6.885809 6.623638 6.595597 7.520154 42 H 5.282730 6.498344 2.261609 3.352193 3.519842 43 H 4.706724 6.984695 3.837678 2.603981 2.706134 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194925 6.626935 6.153009 0.000000 10 N 15.695696 14.242930 13.680444 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426477 12 C 1.320973 2.200158 1.341865 7.203071 14.611028 13 C 3.610250 2.432010 1.452469 4.904811 12.355792 14 C 4.483243 2.877791 2.440268 3.780550 11.381951 15 C 4.944239 3.761582 3.296689 3.595036 10.954732 16 C 5.571982 4.258216 4.221730 4.006245 11.083987 17 C 6.199363 5.243066 5.179143 4.761601 11.247019 18 C 6.495395 5.925322 5.559350 4.991167 11.046942 19 C 5.731913 5.409012 4.778853 4.963940 11.294092 20 C 4.797387 4.301418 3.553932 4.493542 11.409643 21 C 5.792052 4.344415 3.768661 2.407138 9.950658 22 C 7.092973 5.399511 5.050171 1.301007 8.877004 23 C 9.195568 7.254750 7.183069 2.305866 7.771758 24 C 9.309507 7.570094 7.258342 1.376535 6.867227 25 C 10.638433 8.983632 8.586469 2.458066 5.391641 26 C 11.814007 10.040125 9.743589 3.736204 4.832337 27 C 13.049077 11.342752 10.980042 4.875273 3.509520 28 C 13.227799 11.695888 11.193091 5.073892 2.595351 29 C 12.196367 10.810376 10.208185 4.226510 3.511738 30 C 10.869157 9.437179 8.868944 2.842959 4.834746 31 C 14.587528 13.102580 12.563670 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577835 16.182884 33 H 2.148062 3.228302 2.130206 7.348924 14.530952 34 H 5.852309 4.215814 4.461134 4.132539 11.218838 35 H 7.544676 7.008496 6.639005 5.379387 10.710234 36 H 6.048344 4.892946 4.047939 2.562486 9.713024 37 H 10.054410 8.032051 8.076296 3.348298 7.734662 38 H 11.853175 9.949964 9.785341 4.090166 5.634101 39 H 13.958134 12.179154 11.879091 5.838681 3.489159 40 H 12.516035 11.288055 10.588515 4.859945 3.492936 41 H 10.093414 8.813138 8.148629 2.473015 5.652677 42 H 3.932064 3.306640 2.066921 4.959687 12.149486 43 H 4.155090 2.788907 2.084426 5.108997 12.443500 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061729 3.615558 1.517726 0.000000 15 C 4.686851 4.132745 2.686099 1.563382 0.000000 16 C 5.084477 5.053704 3.897170 2.591247 1.483585 17 C 5.847890 5.775373 4.999211 3.828872 2.455606 18 C 6.439368 5.931820 5.313708 4.368639 2.813881 19 C 5.895253 5.007890 4.508553 3.878460 2.422868 20 C 4.925110 3.926897 3.180543 2.682216 1.473386 21 C 5.491765 4.803318 2.599232 1.472408 1.580950 22 C 6.619237 6.183605 3.883942 2.623135 2.681558 23 C 8.507471 8.410334 6.087211 4.796355 4.887141 24 C 8.804584 8.387374 6.040889 4.837709 4.725731 25 C 10.205472 9.659031 7.320148 6.190957 5.956600 26 C 11.289882 10.874733 8.486752 7.335904 7.195376 27 C 12.582510 12.067836 9.693343 8.585891 8.363938 28 C 12.895336 12.180137 9.884480 8.852861 8.488350 29 C 11.965420 11.114258 8.908447 7.936710 7.474147 30 C 10.600773 9.810974 7.582523 6.567897 6.143272 31 C 14.292711 13.517291 11.244682 10.247856 9.844512 32 H 1.080122 3.133693 4.462259 4.879612 5.460930 33 H 3.147863 1.079564 2.879459 4.061527 4.428807 34 H 5.126843 5.450683 4.160449 2.760788 2.222187 35 H 7.508974 6.985532 6.339665 5.355442 3.795522 36 H 5.968713 4.908457 2.759575 2.182833 2.211310 37 H 9.279254 9.333673 7.032229 5.738469 5.863270 38 H 11.217910 10.984745 8.575579 7.390811 7.389237 39 H 13.433974 13.003503 10.601022 9.479382 9.313315 40 H 12.393784 11.396989 9.300619 8.416598 7.856925 41 H 9.925078 9.005165 6.882779 5.942501 5.413605 42 H 4.143625 2.666276 1.086811 2.174709 2.892607 43 H 3.900787 3.178356 1.093416 2.121670 3.553540 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759462 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723986 4.034382 3.615489 2.644891 22 C 3.105666 4.125776 4.617407 4.556176 3.865314 23 C 4.750420 5.575508 6.279842 6.589995 6.129374 24 C 4.831567 5.532077 5.924172 6.115353 5.739780 25 C 6.072937 6.588110 6.783680 7.001617 6.786429 26 C 7.186165 7.701129 8.006963 8.321136 8.112632 27 C 8.377405 8.781068 8.950240 9.268075 9.160138 28 C 8.614313 8.901290 8.841609 9.081888 9.078216 29 C 7.718783 7.966633 7.758214 7.896312 7.921150 30 C 6.409072 6.761175 6.653653 6.767137 6.689006 31 C 9.972630 10.183932 10.038452 10.283422 10.352339 32 H 5.621811 6.317617 7.038474 6.644152 5.774754 33 H 5.519289 6.145069 6.051951 4.955743 3.927643 34 H 1.082004 2.111288 3.399722 3.841135 3.429485 35 H 3.303434 2.191746 1.088083 2.158246 3.326450 36 H 3.480371 4.375913 4.345913 3.672902 2.713334 37 H 5.576513 6.345857 7.138297 7.554680 7.138182 38 H 7.280724 7.886017 8.374956 8.740833 8.453107 39 H 9.261396 9.674589 9.915221 10.283349 10.167980 40 H 8.182035 8.328612 7.933732 7.997206 8.113866 41 H 5.817732 6.132834 5.871349 5.859773 5.798997 42 H 4.297554 5.239020 5.254835 4.244342 2.943750 43 H 4.685356 5.886938 6.292713 5.536933 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092560 4.721798 3.032785 2.509036 1.399992 27 C 7.276737 5.973668 4.413966 3.780142 2.421841 28 C 7.447450 6.309038 5.213375 4.271897 2.796291 29 C 6.484780 5.518030 4.950549 3.764155 2.421228 30 C 5.125500 4.133107 3.767877 2.484989 1.399533 31 C 8.825627 7.727407 6.625280 5.707723 4.232132 32 H 6.319302 7.334492 9.050983 9.470190 10.900885 33 H 5.016715 6.466789 8.799942 8.614402 9.790475 34 H 2.972920 3.099936 4.335906 4.720471 6.054389 35 H 4.843418 5.226945 6.636066 6.188713 6.854122 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288747 4.841711 2.741834 2.737992 2.161346 39 H 8.219618 6.866910 5.077294 4.655014 3.405061 40 H 6.945143 6.153850 5.890038 4.632145 3.404443 41 H 4.471635 3.735344 4.030217 2.674308 2.145395 42 H 2.759439 4.155589 6.491565 6.216414 7.363211 43 H 3.069492 4.100686 6.082481 6.126095 7.404684 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721128 2.454593 1.435841 2.455767 3.722769 32 H 11.926453 13.246257 13.629277 12.750274 11.375235 33 H 11.061256 12.185201 12.180838 11.044588 9.796908 34 H 7.024000 8.288321 8.698357 7.945568 6.617007 35 H 8.030888 8.852084 8.650829 7.577658 6.605725 36 H 6.242919 7.309310 7.307129 6.232020 4.945375 37 H 2.926795 4.257246 5.286559 5.303289 4.303134 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608534 9.725852 9.766375 8.692758 7.427757 43 H 8.476787 9.696856 9.971549 9.082856 7.770761 31 32 33 34 35 31 C 0.000000 32 H 15.040178 0.000000 33 H 13.469707 4.162744 0.000000 34 H 10.088023 5.528109 6.065087 0.000000 35 H 9.758401 8.079750 7.050428 4.189702 0.000000 36 H 8.624440 6.893190 4.890309 3.982096 5.084007 37 H 6.627240 9.743404 9.777976 5.035207 7.434782 38 H 4.584661 11.783577 11.266683 6.958279 8.471215 39 H 2.673482 14.059864 13.158211 9.092092 9.804691 40 H 2.675253 13.221514 11.231846 8.530802 7.677451 41 H 4.599849 10.745043 8.923179 6.177794 5.855908 42 H 11.072862 5.192955 2.573868 4.775423 6.225503 43 H 11.332223 4.806729 3.537309 4.764079 7.298534 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584368 2.284678 0.000000 39 H 8.301319 4.713449 2.456810 0.000000 40 H 6.560963 6.321004 4.954261 4.298536 0.000000 41 H 4.160494 4.771158 4.292826 4.954337 2.479760 42 H 2.499285 7.500281 8.826170 10.684062 8.967549 43 H 3.207751 6.965528 8.488023 10.552060 9.535302 41 42 43 41 H 0.000000 42 H 6.627436 0.000000 43 H 7.165645 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237893 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9888328234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9547493167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000005 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1949. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1802 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1949. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3235 3111. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001154 -0.000000215 0.000000197 2 9 -0.000000344 -0.000001919 0.000000023 3 9 -0.000001168 0.000000616 -0.000000200 4 8 0.000000935 0.000000356 -0.000000003 5 1 0.000001052 0.000000379 0.000000127 6 7 0.000000113 0.000001175 -0.000000111 7 7 0.000000792 0.000000811 0.000000127 8 7 0.000000202 0.000001185 -0.000000077 9 7 0.000000031 0.000000052 -0.000000020 10 7 -0.000000784 -0.000000831 -0.000000154 11 6 0.000000408 0.000000983 0.000000085 12 6 -0.000000285 0.000001438 0.000000015 13 6 0.000000124 0.000001283 -0.000000006 14 6 0.000000441 0.000000765 0.000000042 15 6 -0.000000412 -0.000000143 -0.000000055 16 6 0.000000003 -0.000000680 -0.000000028 17 6 -0.000000401 -0.000001223 0.000000013 18 6 -0.000001200 -0.000001150 -0.000000135 19 6 -0.000001499 -0.000000308 -0.000000196 20 6 -0.000000835 0.000000045 -0.000000075 21 6 -0.000000034 0.000000455 0.000000116 22 6 0.000000452 0.000000094 -0.000000024 23 6 0.000001176 -0.000000476 0.000000220 24 6 0.000000438 -0.000000263 0.000000082 25 6 0.000000237 -0.000000391 0.000000072 26 6 0.000000629 -0.000000580 0.000000011 27 6 0.000000394 -0.000000816 0.000000050 28 6 -0.000000275 -0.000000661 -0.000000155 29 6 -0.000000714 -0.000000316 -0.000000157 30 6 -0.000000402 -0.000000383 -0.000000077 31 6 -0.000000639 -0.000000596 0.000000285 32 1 0.000000932 0.000000671 0.000000078 33 1 -0.000000720 0.000001695 -0.000000156 34 1 0.000000519 -0.000000801 0.000000029 35 1 -0.000001516 -0.000001491 -0.000000096 36 1 -0.000000416 0.000000819 -0.000000079 37 1 0.000001549 -0.000000749 0.000000245 38 1 0.000001190 -0.000000683 0.000000159 39 1 0.000000702 -0.000000880 0.000000156 40 1 -0.000001266 -0.000000284 -0.000000121 41 1 -0.000000796 -0.000000111 -0.000000097 42 1 -0.000000351 0.000001486 -0.000000126 43 1 0.000000584 0.000001642 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000683 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 0.000000047 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= -4.00D-11 DEPred=-1.85D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.89560343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86809 -0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 -0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 -0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 0.00000 0.00000 0.00000 0.00000 2.00440 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 -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 0.000158 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.460314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669565 5.269925 7.278491 2 9 0 -1.115088 8.032215 3.889984 3 9 0 3.891418 9.710673 3.949318 4 8 0 3.114482 5.648248 4.846608 5 1 0 3.310382 5.419889 3.916269 6 7 0 5.280771 7.424238 0.936312 7 7 0 4.419037 6.009503 2.463428 8 7 0 4.982846 7.078433 3.075645 9 7 0 2.048244 7.513492 8.466227 10 7 0 -0.476383 9.384215 15.405886 11 6 0 4.621254 6.267867 1.183417 12 6 0 5.485261 7.908079 2.148355 13 6 0 4.947657 7.189118 4.523464 14 6 0 3.542156 6.942822 5.040570 15 6 0 2.431925 8.038001 4.930423 16 6 0 1.069216 7.566268 4.581824 17 6 0 0.118716 8.445186 4.213996 18 6 0 0.358917 9.865686 4.401149 19 6 0 1.646237 10.254511 4.347277 20 6 0 2.669020 9.406421 4.438406 21 6 0 3.080892 7.565696 6.292469 22 6 0 2.302074 6.892508 7.351522 23 6 0 1.021381 5.485233 8.851887 24 6 0 1.322219 6.728948 9.333538 25 6 0 0.937313 7.281650 10.646633 26 6 0 0.399018 6.469716 11.652107 27 6 0 0.031734 7.005741 12.875784 28 6 0 0.204915 8.373573 13.114537 29 6 0 0.748763 9.193467 12.120320 30 6 0 1.110756 8.647285 10.898924 31 6 0 -0.171925 8.933114 14.382032 32 1 0 4.280349 5.596820 0.408729 33 1 0 5.976179 8.836679 2.397678 34 1 0 0.844810 6.509526 4.642413 35 1 0 -0.460525 10.489162 4.752882 36 1 0 3.714621 8.343859 6.705537 37 1 0 0.453312 4.697130 9.323782 38 1 0 0.273942 5.404852 11.488646 39 1 0 -0.383042 6.370456 13.650102 40 1 0 0.883626 10.252697 12.308028 41 1 0 1.532995 9.275202 10.123531 42 1 0 5.318218 8.173756 4.796097 43 1 0 5.597741 6.424139 4.956771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978317 5.280705 0.000000 4 O 2.853940 4.948504 4.232264 0.000000 5 H 3.744237 5.139038 4.330071 0.977780 0.000000 6 N 7.609541 7.071126 4.029429 4.810131 4.096339 7 N 5.593873 6.062422 4.023047 2.740787 1.920289 8 N 5.649110 6.225563 2.980471 2.944914 2.500910 9 N 2.566653 5.587284 5.350455 4.209233 5.165102 10 N 9.358793 11.612573 12.265285 11.762233 12.730544 11 C 6.845311 6.583619 4.476134 4.009146 3.147369 12 C 6.916479 6.827392 3.005519 4.243583 3.747893 13 C 4.692480 6.153777 2.793478 2.416450 2.485865 14 C 3.363551 4.919405 2.995632 1.377116 1.907117 15 C 3.709024 3.696464 2.427039 2.486731 2.941887 16 C 3.592439 2.338148 3.600467 2.816385 3.173756 17 C 4.677451 1.340821 3.988081 4.147008 4.407697 18 C 5.578344 2.407405 3.564652 5.057505 5.358298 19 C 5.782617 3.573882 2.344135 4.860322 5.131151 20 C 5.116209 4.063087 1.351309 3.806433 4.071413 21 C 2.869608 4.857553 3.278450 2.401718 3.209902 22 C 1.743036 4.995815 4.695004 2.912522 3.871208 23 C 1.715247 5.972612 7.080017 4.522157 5.440966 24 C 2.544132 6.105018 6.669429 4.951026 5.917197 25 C 3.990941 7.101268 7.712387 6.406900 7.375324 26 C 4.709809 8.061295 9.057242 7.373153 8.331948 27 C 6.084836 9.116658 10.094336 8.707112 9.671472 28 C 6.770321 9.324768 9.968920 9.178868 10.147723 29 C 6.299631 8.518267 8.769781 8.430427 9.386598 30 C 4.982606 7.379562 7.560417 7.045543 8.000744 31 C 8.201849 10.572808 11.223051 10.607316 11.575898 32 H 7.356405 6.867388 5.441583 4.588754 3.643485 33 H 7.422331 7.291104 2.741839 4.934841 4.592063 34 H 3.027497 2.593440 4.473203 2.436166 2.791708 35 H 6.177088 2.685076 4.493459 6.018630 6.373161 36 H 3.736255 5.599156 3.081587 3.328980 4.061160 37 H 2.447566 6.565732 8.114250 5.294482 6.158443 38 H 4.437496 8.159173 9.405727 7.228042 8.158498 39 H 6.783936 9.927600 11.114553 9.500304 10.454303 40 H 7.123339 8.932461 8.899923 9.047125 9.983325 41 H 4.914788 6.885816 6.623647 6.595590 7.520148 42 H 5.282726 6.498346 2.261615 3.352193 3.519842 43 H 4.706715 6.984699 3.837682 2.603981 2.706137 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626933 6.153010 0.000000 10 N 15.695697 14.242929 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426475 12 C 1.320973 2.200158 1.341865 7.203075 14.611033 13 C 3.610250 2.432011 1.452469 4.904814 12.355799 14 C 4.483245 2.877789 2.440268 3.780551 11.381951 15 C 4.944244 3.761580 3.296690 3.595029 10.954719 16 C 5.571995 4.258218 4.221736 4.006228 11.083958 17 C 6.199384 5.243072 5.179152 4.761576 11.246970 18 C 6.495415 5.925326 5.559358 4.991143 11.046890 19 C 5.731925 5.409011 4.778857 4.963925 11.294059 20 C 4.797391 4.301413 3.553933 4.493538 11.409630 21 C 5.792055 4.344413 3.768661 2.407138 9.950658 22 C 7.092975 5.399509 5.050171 1.301007 8.877004 23 C 9.195568 7.254746 7.183067 2.305866 7.771760 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983630 8.586471 2.458066 5.391642 26 C 11.814013 10.040128 9.743599 3.736208 4.832337 27 C 13.049082 11.342754 10.980051 4.875276 3.509521 28 C 13.227801 11.695887 11.193094 5.073892 2.595351 29 C 12.196365 10.810370 10.208181 4.226507 3.511739 30 C 10.869155 9.437172 8.868939 2.842954 4.834747 31 C 14.587529 13.102579 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182879 33 H 2.148062 3.228302 2.130206 7.348931 14.530961 34 H 5.852319 4.215815 4.461138 4.132525 11.218812 35 H 7.544697 7.008500 6.639012 5.379355 10.710166 36 H 6.048346 4.892945 4.047939 2.562490 9.713028 37 H 10.054409 8.032046 8.076292 3.348298 7.734667 38 H 11.853186 9.949974 9.785358 4.090174 5.634100 39 H 13.958141 12.179160 11.879104 5.838685 3.489159 40 H 12.516030 11.288046 10.588505 4.859940 3.492937 41 H 10.093408 8.813127 8.148617 2.473006 5.652677 42 H 3.932064 3.306639 2.066921 4.959691 12.149495 43 H 4.155089 2.788911 2.084426 5.109002 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615561 1.517726 0.000000 15 C 4.686852 4.132752 2.686098 1.563382 0.000000 16 C 5.084485 5.053717 3.897171 2.591247 1.483586 17 C 5.847903 5.775392 4.999214 3.828873 2.455606 18 C 6.439380 5.931838 5.313710 4.368639 2.813881 19 C 5.895257 5.007903 4.508552 3.878459 2.422866 20 C 4.925108 3.926904 3.180543 2.682217 1.473387 21 C 5.491765 4.803321 2.599231 1.472408 1.580949 22 C 6.619236 6.183608 3.883941 2.623134 2.681555 23 C 8.507469 8.410335 6.087209 4.796354 4.887140 24 C 8.804583 8.387378 6.040891 4.837709 4.725726 25 C 10.205471 9.659035 7.320152 6.190957 5.956593 26 C 11.289884 10.874744 8.486767 7.335910 7.195365 27 C 12.582511 12.067846 9.693358 8.585895 8.363925 28 C 12.895334 12.180142 9.884486 8.852861 8.488339 29 C 11.965415 11.114257 8.908442 7.936706 7.474139 30 C 10.600769 9.810972 7.582517 6.567893 6.143267 31 C 14.292710 13.517296 11.244688 10.247857 9.844500 32 H 1.080122 3.133693 4.462259 4.879611 5.460929 33 H 3.147863 1.079564 2.879458 4.061531 4.428817 34 H 5.126848 5.450693 4.160450 2.760788 2.222188 35 H 7.508987 6.985551 6.339665 5.355441 3.795521 36 H 5.968713 4.908459 2.759574 2.182834 2.211310 37 H 9.279251 9.333673 7.032225 5.738466 5.863270 38 H 11.217917 10.984763 8.575604 7.390822 7.389226 39 H 13.433977 13.003517 10.601042 9.479390 9.313300 40 H 12.393776 11.396983 9.300608 8.416591 7.856919 41 H 9.925071 9.005157 6.882762 5.942492 5.413604 42 H 4.143625 2.666275 1.086811 2.174710 2.892604 43 H 3.900789 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759459 2.371653 1.345838 0.000000 20 C 2.442561 2.734663 2.355608 1.331782 0.000000 21 C 2.640671 3.723982 4.034376 3.615485 2.644892 22 C 3.105659 4.125765 4.617397 4.556169 3.865314 23 C 4.750414 5.575497 6.279833 6.589990 6.129375 24 C 4.831552 5.532052 5.924149 6.115340 5.739777 25 C 6.072916 6.588076 6.783647 7.001598 6.786423 26 C 7.186132 7.701075 8.006911 8.321105 8.112622 27 C 8.377370 8.781011 8.950183 9.268040 9.160125 28 C 8.614287 8.901246 8.841563 9.081860 9.078206 29 C 7.718768 7.966608 7.758187 7.896295 7.921145 30 C 6.409062 6.761158 6.653634 6.767127 6.689003 31 C 9.972601 10.183885 10.038402 10.283391 10.352328 32 H 5.621817 6.317629 7.038485 6.644154 5.774750 33 H 5.519304 6.145091 6.051974 4.955762 3.927656 34 H 1.082004 2.111288 3.399723 3.841133 3.429484 35 H 3.303434 2.191747 1.088082 2.158246 3.326451 36 H 3.480369 4.375909 4.345908 3.672900 2.713338 37 H 5.576509 6.345849 7.138291 7.554678 7.138185 38 H 7.280684 7.885954 8.374896 8.740798 8.453096 39 H 9.261354 9.674522 9.915154 10.283308 10.167965 40 H 8.182027 8.328598 7.933715 7.997196 8.113862 41 H 5.817736 6.132839 5.871353 5.859777 5.799001 42 H 4.297554 5.239021 5.254834 4.244340 2.943749 43 H 4.685358 5.886940 6.292714 5.536932 4.211902 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540727 1.475755 0.000000 26 C 6.092565 4.721801 3.032783 2.509037 1.399992 27 C 7.276741 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309038 5.213377 4.271898 2.796292 29 C 6.484776 5.518027 4.950553 3.764155 2.421228 30 C 5.125496 4.133104 3.767881 2.484989 1.399533 31 C 8.825627 7.727407 6.625283 5.707724 4.232133 32 H 6.319301 7.334491 9.050980 9.470188 10.900882 33 H 5.016720 6.466793 8.799944 8.614407 9.790482 34 H 2.972918 3.099930 4.335900 4.720457 6.054370 35 H 4.843409 5.226931 6.636052 6.188682 6.854078 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288758 4.841718 2.741829 2.737993 2.161346 39 H 8.219624 6.866913 5.077292 4.655015 3.405061 40 H 6.945136 6.153846 5.890043 4.632145 3.404443 41 H 4.471625 3.735337 4.030222 2.674308 2.145395 42 H 2.759437 4.155589 6.491564 6.216417 7.363216 43 H 3.069490 4.100686 6.082478 6.126098 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926451 13.246255 13.629272 12.750268 11.375230 33 H 11.061270 12.185215 12.180846 11.044589 9.796908 34 H 7.023968 8.288289 8.698334 7.945556 6.617000 35 H 8.030820 8.852010 8.650768 7.577621 6.605700 36 H 6.242932 7.309321 7.307133 6.232016 4.945369 37 H 2.926790 4.257244 5.286563 5.303297 4.303142 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608552 9.725868 9.766383 8.692754 7.427750 43 H 8.476811 9.696879 9.971559 9.082851 7.770753 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.087999 5.528113 6.065098 0.000000 35 H 9.758335 8.079763 7.050450 4.189702 0.000000 36 H 8.624444 6.893190 4.890313 3.982095 5.083998 37 H 6.627245 9.743399 9.777977 5.035203 7.434773 38 H 4.584661 11.783578 11.266705 6.958240 8.471137 39 H 2.673483 14.059861 13.158229 9.092053 9.804604 40 H 2.675254 13.221507 11.231840 8.530797 7.677427 41 H 4.599849 10.745037 8.923171 6.177800 5.855911 42 H 11.072870 5.192954 2.573867 4.775423 6.225500 43 H 11.332235 4.806732 3.537304 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584388 2.284662 0.000000 39 H 8.301334 4.713443 2.456809 0.000000 40 H 6.560953 6.321014 4.954261 4.298536 0.000000 41 H 4.160477 4.771168 4.292826 4.954337 2.479759 42 H 2.499284 7.500278 8.826198 10.684085 8.967536 43 H 3.207748 6.965522 8.488060 10.552092 9.535288 41 42 43 41 H 0.000000 42 H 6.627416 0.000000 43 H 7.165621 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641718 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894156007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553320867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000047 -0.000034 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2134 1848. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1949 1839. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001124 -0.000000268 0.000000228 2 9 -0.000000321 -0.000001937 0.000000050 3 9 -0.000001127 0.000000627 -0.000000158 4 8 0.000000839 0.000000309 -0.000000094 5 1 0.000001018 0.000000364 0.000000168 6 7 0.000000183 0.000001198 -0.000000098 7 7 0.000000753 0.000000770 0.000000117 8 7 0.000000341 0.000001186 -0.000000197 9 7 -0.000000069 0.000000095 0.000000129 10 7 -0.000000786 -0.000000789 -0.000000078 11 6 0.000000372 0.000000968 0.000000192 12 6 -0.000000366 0.000001513 0.000000012 13 6 0.000000117 0.000001185 -0.000000067 14 6 0.000000568 0.000001200 0.000000084 15 6 -0.000000639 -0.000000441 -0.000000338 16 6 0.000000042 -0.000000615 -0.000000086 17 6 -0.000000461 -0.000001150 -0.000000058 18 6 -0.000001400 -0.000001464 -0.000000086 19 6 -0.000001248 0.000000037 -0.000000221 20 6 -0.000000780 -0.000000103 0.000000006 21 6 -0.000000086 0.000000356 0.000000363 22 6 0.000000614 -0.000000013 -0.000000064 23 6 0.000001090 -0.000000372 0.000000136 24 6 0.000000563 -0.000000275 0.000000093 25 6 0.000000204 -0.000000355 0.000000063 26 6 0.000000691 -0.000000589 -0.000000011 27 6 0.000000342 -0.000000633 0.000000169 28 6 -0.000000272 -0.000000706 -0.000000146 29 6 -0.000000737 -0.000000338 -0.000000061 30 6 -0.000000499 -0.000000412 -0.000000105 31 6 -0.000000591 -0.000000715 0.000000072 32 1 0.000000946 0.000000666 0.000000082 33 1 -0.000000725 0.000001666 -0.000000166 34 1 0.000000521 -0.000000835 0.000000102 35 1 -0.000001514 -0.000001444 -0.000000124 36 1 -0.000000369 0.000000836 -0.000000087 37 1 0.000001525 -0.000000728 0.000000238 38 1 0.000001257 -0.000000707 0.000000162 39 1 0.000000771 -0.000000871 0.000000146 40 1 -0.000001300 -0.000000305 -0.000000141 41 1 -0.000000805 -0.000000111 -0.000000108 42 1 -0.000000375 0.000001539 -0.000000111 43 1 0.000000588 0.000001662 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000693 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 0.000000075 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= 2.64D-11 DEPred=-1.46D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.60766178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079906D-03 Skip linear search -- no minimum in search direction. 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 0.00000 0.00000 2.45855 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19116 0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 -0.00000 2.86809 R19 2.05377 0.00000 0.00000 -0.00000 -0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 -0.00000 -0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 0.00000 0.00000 2.98756 R26 2.54324 -0.00000 0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 -0.00000 2.74534 R29 2.54327 0.00000 0.00000 0.00000 0.00000 2.54327 R30 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R31 2.51670 0.00000 0.00000 0.00000 0.00000 2.51670 R32 2.79100 0.00000 0.00000 -0.00000 -0.00000 2.79100 R33 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R34 2.58369 -0.00000 0.00000 -0.00000 -0.00000 2.58369 R35 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R36 2.78877 -0.00000 0.00000 -0.00000 -0.00000 2.78877 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.64473 -0.00000 0.00000 -0.00000 -0.00000 2.64473 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R43 2.64323 0.00000 0.00000 0.00000 0.00000 2.64323 R44 2.71335 0.00000 0.00000 0.00000 0.00000 2.71335 R45 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R47 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.55264 0.00000 0.00000 0.00000 0.00000 1.55264 A2 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 -0.00000 1.79240 A5 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A6 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A7 2.27942 0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 0.00000 0.00000 -0.00000 -0.00000 1.95057 A9 2.00239 0.00000 0.00000 0.00000 0.00000 2.00240 A10 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A11 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A13 2.21099 0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 -0.00000 -0.00000 1.90424 A18 1.95768 -0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A20 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 -0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 -0.00000 2.01315 A23 2.00440 -0.00000 0.00000 -0.00000 -0.00000 2.00439 A24 2.11759 -0.00000 0.00000 0.00000 0.00000 2.11759 A25 2.10731 -0.00000 0.00000 0.00000 0.00000 2.10731 A26 2.03320 0.00000 0.00000 0.00000 0.00000 2.03320 A27 2.16502 -0.00000 0.00000 -0.00000 -0.00000 2.16502 A28 1.94406 0.00000 0.00000 0.00000 0.00000 1.94406 A29 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A32 2.08046 0.00000 0.00000 0.00000 0.00000 2.08046 A33 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A34 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A35 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A36 2.07897 -0.00000 0.00000 -0.00000 -0.00000 2.07897 A37 2.02137 0.00000 0.00000 0.00000 0.00000 2.02138 A38 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 -0.00000 2.17457 A40 2.15061 -0.00000 0.00000 -0.00000 -0.00000 2.15061 A41 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 A42 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A43 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A44 2.19204 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2.10078 A63 2.07418 0.00000 0.00000 0.00000 0.00000 2.07418 A64 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A65 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A66 2.09247 -0.00000 0.00000 -0.00000 -0.00000 2.09247 A67 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A68 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A69 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A70 2.09084 -0.00000 0.00000 -0.00000 -0.00000 2.09084 A71 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A72 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A73 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A74 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A75 2.09910 -0.00000 0.00000 0.00000 0.00000 2.09910 A76 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A77 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.00923 -0.00000 0.00000 -0.00000 -0.00000 0.00923 D2 3.13708 -0.00000 0.00000 0.00000 0.00000 3.13708 D3 -0.01017 0.00000 0.00000 -0.00000 -0.00000 -0.01017 D4 3.12033 0.00000 0.00000 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1.20930 D23 2.26473 -0.00000 0.00000 -0.00000 -0.00000 2.26472 D24 0.11660 0.00000 0.00000 -0.00000 -0.00000 0.11660 D25 -1.95785 0.00000 0.00000 -0.00000 -0.00000 -1.95785 D26 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D27 -3.13427 0.00000 0.00000 -0.00000 -0.00000 -3.13427 D28 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D29 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D30 1.16318 -0.00000 0.00000 0.00000 0.00000 1.16318 D31 -1.34205 0.00000 0.00000 0.00000 0.00000 -1.34205 D32 -2.64665 -0.00000 0.00000 0.00000 0.00000 -2.64665 D33 -3.01364 -0.00000 0.00000 -0.00000 -0.00000 -3.01364 D34 0.76431 0.00000 0.00000 0.00000 0.00000 0.76431 D35 -0.54029 -0.00000 0.00000 -0.00000 -0.00000 -0.54029 D36 -0.91367 -0.00000 0.00000 0.00000 0.00000 -0.91367 D37 2.86428 0.00000 0.00000 0.00000 0.00000 2.86429 D38 1.55969 -0.00000 0.00000 0.00000 0.00000 1.55969 D39 -0.03917 -0.00000 0.00000 -0.00000 -0.00000 -0.03917 D40 -2.58644 -0.00000 0.00000 -0.00000 -0.00000 -2.58645 D41 2.45280 -0.00000 0.00000 -0.00001 -0.00001 2.45279 D42 -0.09448 -0.00000 0.00000 -0.00001 -0.00001 -0.09448 D43 0.07567 0.00000 0.00000 0.00000 0.00000 0.07567 D44 2.66493 0.00000 0.00000 0.00000 0.00000 2.66493 D45 -2.38681 0.00000 0.00000 0.00000 0.00000 -2.38681 D46 0.20244 0.00000 0.00000 0.00000 0.00000 0.20245 D47 -2.91672 0.00000 0.00000 0.00000 0.00000 -2.91672 D48 0.24200 0.00000 0.00000 0.00000 0.00000 0.24201 D49 -0.29673 -0.00000 0.00000 0.00000 0.00000 -0.29673 D50 2.86199 -0.00000 0.00000 0.00000 0.00000 2.86200 D51 2.25250 -0.00000 0.00000 -0.00000 -0.00000 2.25250 D52 -0.87196 -0.00000 0.00000 -0.00000 -0.00000 -0.87196 D53 0.09777 0.00000 0.00000 -0.00000 -0.00000 0.09777 D54 3.10833 0.00000 0.00000 0.00000 0.00000 3.10833 D55 -2.47552 0.00000 0.00000 -0.00000 -0.00000 -2.47553 D56 0.53504 0.00000 0.00000 -0.00000 -0.00000 0.53504 D57 1.26486 -0.00000 0.00000 -0.00000 -0.00000 1.26485 D58 -2.00777 -0.00000 0.00000 -0.00000 -0.00000 -2.00777 D59 -0.21183 -0.00000 0.00000 -0.00000 -0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 -0.00000 -0.00000 -2.55727 D61 2.28633 0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D64 -0.19985 0.00000 0.00000 -0.00000 -0.00000 -0.19985 D65 -0.02311 0.00000 0.00000 0.00000 0.00000 -0.02311 D66 2.92439 0.00000 0.00000 -0.00000 -0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 -0.00000 -0.00000 -2.82559 D68 0.51323 -0.00000 0.00000 -0.00000 -0.00000 0.51322 D69 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 0.00000 -0.00000 -0.00000 -2.43821 D71 -0.27164 -0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 0.00000 0.00000 2.65925 D73 2.74619 0.00000 0.00000 0.00000 0.00000 2.74620 D74 -0.25978 0.00000 0.00000 0.00000 0.00000 -0.25978 D75 -0.08777 0.00000 0.00000 -0.00001 -0.00001 -0.08779 D76 3.03934 0.00000 0.00000 -0.00001 -0.00001 3.03933 D77 1.24047 -0.00000 0.00000 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D96 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13501 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D99 3.12383 -0.00000 0.00000 -0.00000 -0.00000 3.12383 D100 -0.01138 -0.00000 0.00000 -0.00000 -0.00000 -0.01138 D101 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D104 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D105 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D106 -3.13979 -0.00000 0.00000 0.00000 0.00000 -3.13979 D107 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D108 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D109 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 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 0.000021 0.000004 NO Predicted change in Energy=-9.678800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669535 5.269934 7.278484 2 9 0 -1.115082 8.032225 3.889955 3 9 0 3.891429 9.710672 3.949331 4 8 0 3.114474 5.648248 4.846607 5 1 0 3.310375 5.419889 3.916269 6 7 0 5.280779 7.424235 0.936319 7 7 0 4.419041 6.009499 2.463432 8 7 0 4.982848 7.078428 3.075652 9 7 0 2.048239 7.513492 8.466228 10 7 0 -0.476362 9.384206 15.405899 11 6 0 4.621260 6.267865 1.183422 12 6 0 5.485265 7.908076 2.148364 13 6 0 4.947655 7.189113 4.523470 14 6 0 3.542152 6.942821 5.040572 15 6 0 2.431923 8.038001 4.930418 16 6 0 1.069216 7.566272 4.581809 17 6 0 0.118721 8.445194 4.213975 18 6 0 0.358924 9.865692 4.401133 19 6 0 1.646246 10.254516 4.347270 20 6 0 2.669025 9.406422 4.438406 21 6 0 3.080883 7.565695 6.292468 22 6 0 2.302061 6.892509 7.351520 23 6 0 1.021356 5.485242 8.851881 24 6 0 1.322209 6.728951 9.333537 25 6 0 0.937311 7.281651 10.646635 26 6 0 0.399049 6.469708 11.652121 27 6 0 0.031772 7.005731 12.875801 28 6 0 0.204925 8.373568 13.114544 29 6 0 0.748739 9.193470 12.120316 30 6 0 1.110727 8.647291 10.898917 31 6 0 -0.171909 8.933107 14.382043 32 1 0 4.280358 5.596818 0.408732 33 1 0 5.976182 8.836675 2.397688 34 1 0 0.844806 6.509530 4.642395 35 1 0 -0.460519 10.489169 4.752861 36 1 0 3.714611 8.343859 6.705538 37 1 0 0.453278 4.697144 9.323774 38 1 0 0.274000 5.404841 11.488667 39 1 0 -0.382977 6.370440 13.650129 40 1 0 0.883580 10.252704 12.308017 41 1 0 1.532940 9.275213 10.123515 42 1 0 5.318218 8.173750 4.796105 43 1 0 5.597736 6.424132 4.956779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183288 0.000000 3 F 5.978313 5.280707 0.000000 4 O 2.853944 4.948503 4.232263 0.000000 5 H 3.744240 5.139034 4.330073 0.977780 0.000000 6 N 7.609544 7.071115 4.029433 4.810131 4.096339 7 N 5.593877 6.062417 4.023052 2.740788 1.920290 8 N 5.649115 6.225558 2.980472 2.944914 2.500911 9 N 2.566653 5.587303 5.350449 4.209234 5.165103 10 N 9.358792 11.612612 12.265281 11.762233 12.730545 11 C 6.845314 6.583609 4.476140 4.009146 3.147369 12 C 6.916482 6.827381 3.005520 4.243582 3.747894 13 C 4.692486 6.153776 2.793475 2.416450 2.485866 14 C 3.363555 4.919405 2.995629 1.377117 1.907118 15 C 3.709022 3.696463 2.427039 2.486729 2.941884 16 C 3.592437 2.338148 3.600467 2.816383 3.173751 17 C 4.677447 1.340821 3.988082 4.147007 4.407693 18 C 5.578337 2.407405 3.564652 5.057503 5.358294 19 C 5.782613 3.573884 2.344135 4.860322 5.131150 20 C 5.116205 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857555 3.278445 2.401718 3.209902 22 C 1.743036 4.995823 4.694999 2.912523 3.871208 23 C 1.715247 5.972621 7.080012 4.522161 5.440969 24 C 2.544132 6.105038 6.669424 4.951027 5.917198 25 C 3.990940 7.101296 7.712382 6.406901 7.375325 26 C 4.709808 8.061344 9.057236 7.373151 8.331947 27 C 6.084835 9.116709 10.094331 8.707111 9.671471 28 C 6.770320 9.324804 9.968916 9.178869 10.147724 29 C 6.299630 8.518283 8.769777 8.430429 9.386601 30 C 4.982605 7.379572 7.560412 7.045546 8.000747 31 C 8.201848 10.572846 11.223048 10.607316 11.575899 32 H 7.356408 6.867379 5.441590 4.588754 3.643485 33 H 7.422333 7.291093 2.741836 4.934840 4.592063 34 H 3.027497 2.593440 4.473204 2.436165 2.791703 35 H 6.177081 2.685076 4.493459 6.018628 6.373157 36 H 3.736258 5.599157 3.081577 3.328980 4.061161 37 H 2.447566 6.565737 8.114245 5.294487 6.158448 38 H 4.437495 8.159235 9.405720 7.228036 8.158493 39 H 6.783936 9.927663 11.114548 9.500301 10.454302 40 H 7.123337 8.932465 8.899920 9.047129 9.983329 41 H 4.914786 6.885804 6.623642 6.595595 7.520152 42 H 5.282731 6.498345 2.261610 3.352193 3.519843 43 H 4.706724 6.984698 3.837679 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194926 6.626934 6.153009 0.000000 10 N 15.695697 14.242930 13.680445 7.617888 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426476 12 C 1.320973 2.200158 1.341864 7.203072 14.611030 13 C 3.610250 2.432011 1.452469 4.904812 12.355794 14 C 4.483244 2.877789 2.440267 3.780550 11.381951 15 C 4.944241 3.761579 3.296688 3.595035 10.954729 16 C 5.571987 4.258214 4.221731 4.006242 11.083980 17 C 6.199374 5.243068 5.179147 4.761592 11.247000 18 C 6.495406 5.925323 5.559353 4.991155 11.046919 19 C 5.731920 5.409011 4.778855 4.963932 11.294077 20 C 4.797389 4.301414 3.553932 4.493540 11.409638 21 C 5.792054 4.344414 3.768661 2.407137 9.950658 22 C 7.092975 5.399510 5.050171 1.301007 8.877005 23 C 9.195570 7.254749 7.183070 2.305866 7.771758 24 C 9.309509 7.570093 7.258342 1.376535 6.867228 25 C 10.638435 8.983631 8.586470 2.458066 5.391641 26 C 11.814009 10.040126 9.743591 3.736205 4.832338 27 C 13.049079 11.342752 10.980044 4.875274 3.509521 28 C 13.227800 11.695887 11.193092 5.073892 2.595351 29 C 12.196367 10.810374 10.208184 4.226510 3.511739 30 C 10.869157 9.437176 8.868942 2.842958 4.834747 31 C 14.587529 13.102579 12.563672 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182883 33 H 2.148062 3.228302 2.130206 7.348927 14.530955 34 H 5.852311 4.215811 4.461134 4.132540 11.218835 35 H 7.544688 7.008497 6.639008 5.379370 10.710202 36 H 6.048345 4.892946 4.047940 2.562486 9.713025 37 H 10.054412 8.032051 8.076296 3.348298 7.734663 38 H 11.853179 9.949967 9.785345 4.090168 5.634101 39 H 13.958137 12.179156 11.879095 5.838682 3.489160 40 H 12.516034 11.288052 10.588512 4.859944 3.492936 41 H 10.093413 8.813134 8.148626 2.473013 5.652677 42 H 3.932063 3.306639 2.066921 4.959688 12.149489 43 H 4.155089 2.788910 2.084426 5.108999 12.443505 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615560 1.517726 0.000000 15 C 4.686849 4.132748 2.686098 1.563381 0.000000 16 C 5.084478 5.053709 3.897170 2.591248 1.483585 17 C 5.847895 5.775382 4.999213 3.828872 2.455606 18 C 6.439374 5.931829 5.313708 4.368638 2.813880 19 C 5.895255 5.007898 4.508552 3.878459 2.422868 20 C 4.925108 3.926900 3.180542 2.682216 1.473387 21 C 5.491765 4.803320 2.599232 1.472408 1.580950 22 C 6.619237 6.183607 3.883942 2.623135 2.681558 23 C 8.507472 8.410336 6.087212 4.796356 4.887142 24 C 8.804584 8.387376 6.040890 4.837710 4.725731 25 C 10.205472 9.659033 7.320149 6.190957 5.956599 26 C 11.289883 10.874736 8.486756 7.335906 7.195374 27 C 12.582511 12.067839 9.693347 8.585892 8.363936 28 C 12.895335 12.180139 9.884482 8.852861 8.488348 29 C 11.965418 11.114258 8.908446 7.936709 7.474145 30 C 10.600772 9.810974 7.582522 6.567896 6.143271 31 C 14.292711 13.517293 11.244684 10.247857 9.844510 32 H 1.080122 3.133693 4.462259 4.879612 5.460927 33 H 3.147863 1.079564 2.879458 4.061529 4.428812 34 H 5.126841 5.450686 4.160449 2.760789 2.222188 35 H 7.508980 6.985542 6.339664 5.355440 3.795520 36 H 5.968713 4.908458 2.759576 2.182833 2.211310 37 H 9.279255 9.333675 7.032230 5.738470 5.863271 38 H 11.217912 10.984750 8.575585 7.390814 7.389236 39 H 13.433975 13.003507 10.601027 9.479385 9.313312 40 H 12.393781 11.396988 9.300617 8.416596 7.856924 41 H 9.925075 9.005163 6.882775 5.942499 5.413605 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900788 3.178354 1.093416 2.121671 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452770 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640673 3.723984 4.034377 3.615485 2.644890 22 C 3.105666 4.125771 4.617400 4.556171 3.865314 23 C 4.750420 5.575503 6.279835 6.589991 6.129374 24 C 4.831565 5.532068 5.924160 6.115346 5.739779 25 C 6.072934 6.588098 6.783665 7.001608 6.786427 26 C 7.186159 7.701113 8.006944 8.321124 8.112629 27 C 8.377398 8.781050 8.950219 9.268062 9.160134 28 C 8.614307 8.901274 8.841588 9.081875 9.078212 29 C 7.718779 7.966621 7.758197 7.896301 7.921147 30 C 6.409070 6.761166 6.653639 6.767129 6.689004 31 C 9.972623 10.183915 10.038430 10.283408 10.352335 32 H 5.621811 6.317622 7.038480 6.644154 5.774751 33 H 5.519296 6.145080 6.051963 4.955753 3.927650 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480371 4.375909 4.345906 3.672897 2.713333 37 H 5.576514 6.345853 7.138290 7.554677 7.138182 38 H 7.280717 7.886000 8.374936 8.740821 8.453104 39 H 9.261388 9.674570 9.915197 10.283335 10.167976 40 H 8.182033 8.328602 7.933717 7.997196 8.113863 41 H 5.817733 6.132830 5.871340 5.859767 5.798996 42 H 4.297554 5.239019 5.254832 4.244339 2.943748 43 H 4.685358 5.886939 6.292712 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611256 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092561 4.721799 3.032785 2.509036 1.399992 27 C 7.276738 5.973669 4.413966 3.780142 2.421841 28 C 7.447450 6.309038 5.213375 4.271897 2.796291 29 C 6.484778 5.518029 4.950550 3.764155 2.421228 30 C 5.125499 4.133106 3.767877 2.484989 1.399533 31 C 8.825627 7.727408 6.625281 5.707724 4.232133 32 H 6.319301 7.334492 9.050984 9.470190 10.900885 33 H 5.016718 6.466792 8.799944 8.614404 9.790478 34 H 2.972922 3.099939 4.335909 4.720473 6.054389 35 H 4.843410 5.226935 6.636054 6.188696 6.854100 36 H 1.085254 2.125795 4.475724 3.903574 4.936996 37 H 4.931705 3.482444 1.080043 2.209836 2.943454 38 H 6.288749 4.841712 2.741832 2.737992 2.161346 39 H 8.219619 6.866911 5.077293 4.655015 3.405061 40 H 6.945141 6.153850 5.890039 4.632145 3.404443 41 H 4.471632 3.735342 4.030217 2.674308 2.145395 42 H 2.759439 4.155590 6.491566 6.216415 7.363213 43 H 3.069492 4.100687 6.082482 6.126096 7.404686 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785744 2.423016 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455768 3.722769 32 H 11.926453 13.246257 13.629276 12.750272 11.375233 33 H 11.061260 12.185205 12.180841 11.044589 9.796909 34 H 7.023997 8.288318 8.698356 7.945568 6.617009 35 H 8.030860 8.852054 8.650799 7.577634 6.605705 36 H 6.242922 7.309312 7.307129 6.232018 4.945373 37 H 2.926794 4.257245 5.286559 5.303290 4.303135 38 H 1.084573 2.132057 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404526 2.154579 1.084155 2.148141 41 H 3.390163 3.870289 3.394532 2.146827 1.083420 42 H 8.608539 9.725856 9.766377 8.692757 7.427755 43 H 8.476793 9.696862 9.971552 9.082855 7.770759 31 32 33 34 35 31 C 0.000000 32 H 15.040177 0.000000 33 H 13.469710 4.162744 0.000000 34 H 10.088021 5.528107 6.065091 0.000000 35 H 9.758370 8.079757 7.050440 4.189702 0.000000 36 H 8.624441 6.893190 4.890311 3.982097 5.083996 37 H 6.627241 9.743405 9.777978 5.035211 7.434772 38 H 4.584662 11.783579 11.266689 6.958275 8.471187 39 H 2.673483 14.059864 13.158216 9.092088 9.804659 40 H 2.675253 13.221511 11.231845 8.530804 7.677428 41 H 4.599849 10.745040 8.923178 6.177799 5.855894 42 H 11.072865 5.192954 2.573866 4.775423 6.225499 43 H 11.332227 4.806731 3.537306 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584372 2.284674 0.000000 39 H 8.301322 4.713447 2.456811 0.000000 40 H 6.560960 6.321006 4.954261 4.298536 0.000000 41 H 4.160489 4.771160 4.292826 4.954337 2.479760 42 H 2.499286 7.500281 8.826176 10.684068 8.967546 43 H 3.207752 6.965528 8.488032 10.552068 9.535299 41 42 43 41 H 0.000000 42 H 6.627431 0.000000 43 H 7.165639 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237895 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9890510068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9549674935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000037 0.000025 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2636 628. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2310 1579. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001255 -0.000000251 0.000000194 2 9 -0.000000146 -0.000001851 0.000000065 3 9 -0.000001041 0.000000693 -0.000000248 4 8 0.000000920 0.000000360 0.000000076 5 1 0.000001095 0.000000421 0.000000209 6 7 -0.000000041 0.000001223 -0.000000097 7 7 0.000000725 0.000000910 0.000000053 8 7 0.000000268 0.000001167 0.000000125 9 7 0.000000102 0.000000109 -0.000000161 10 7 -0.000000817 -0.000000792 -0.000000045 11 6 0.000000611 0.000000898 0.000000013 12 6 -0.000000272 0.000001402 -0.000000137 13 6 0.000000143 0.000001289 -0.000000051 14 6 0.000000304 0.000000501 0.000000068 15 6 -0.000000070 0.000000032 -0.000000001 16 6 -0.000000018 -0.000000786 0.000000002 17 6 -0.000000780 -0.000001129 -0.000000065 18 6 -0.000000984 -0.000000961 -0.000000101 19 6 -0.000001579 -0.000000637 -0.000000149 20 6 -0.000001219 0.000000280 -0.000000099 21 6 0.000000020 0.000000429 -0.000000015 22 6 0.000000356 0.000000176 0.000000109 23 6 0.000001137 -0.000000660 0.000000157 24 6 0.000000463 -0.000000237 -0.000000034 25 6 0.000000208 -0.000000418 0.000000071 26 6 0.000000552 -0.000000670 0.000000258 27 6 0.000000352 -0.000000515 0.000000082 28 6 -0.000000353 -0.000000532 0.000000139 29 6 -0.000000781 -0.000000505 0.000000141 30 6 -0.000000415 -0.000000116 0.000000013 31 6 -0.000000429 -0.000000888 -0.000000436 32 1 0.000000891 0.000000679 0.000000096 33 1 -0.000000682 0.000001681 -0.000000138 34 1 0.000000505 -0.000000907 0.000000094 35 1 -0.000001517 -0.000001548 -0.000000155 36 1 -0.000000434 0.000000748 -0.000000091 37 1 0.000001558 -0.000000721 0.000000237 38 1 0.000001153 -0.000000659 0.000000127 39 1 0.000000691 -0.000000843 0.000000028 40 1 -0.000001216 -0.000000380 -0.000000162 41 1 -0.000000727 -0.000000142 -0.000000091 42 1 -0.000000313 0.000001484 -0.000000090 43 1 0.000000525 0.000001665 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000091 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= 4.55D-13 DEPred=-9.68D-12 R=-4.70D-02 Trust test=-4.70D-02 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.12737233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20409 0.79591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 -0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 R6 2.60237 -0.00000 -0.00000 0.00000 -0.00000 2.60237 R7 2.55862 -0.00000 -0.00000 0.00000 -0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 -0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 0.00000 -0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 -0.00000 0.00000 -0.00000 2.04113 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 0.00000 2.06626 R21 2.95436 0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 -0.00000 -0.00000 0.00000 -0.00000 2.78245 R23 2.80357 0.00000 0.00000 -0.00000 0.00000 2.80357 R24 2.78430 0.00000 0.00000 -0.00000 0.00000 2.78430 R25 2.98756 -0.00000 -0.00000 0.00000 -0.00000 2.98756 R26 2.54324 0.00000 -0.00000 0.00000 -0.00000 2.54324 R27 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 0.00000 -0.00000 2.05618 R31 2.51670 -0.00000 -0.00000 0.00000 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0.00912 0.00000 -0.00000 0.00000 -0.00000 0.00912 D92 -3.11926 -0.00000 -0.00000 0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 -0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 0.00000 -0.01138 D101 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 -0.00000 0.00000 3.13363 D104 -0.00432 0.00000 0.00000 -0.00000 0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 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 0.000018 0.000004 NO Predicted change in Energy=-4.565766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669560 5.269926 7.278491 2 9 0 -1.115087 8.032217 3.889983 3 9 0 3.891421 9.710672 3.949322 4 8 0 3.114482 5.648247 4.846607 5 1 0 3.310380 5.419889 3.916268 6 7 0 5.280771 7.424239 0.936312 7 7 0 4.419036 6.009503 2.463427 8 7 0 4.982846 7.078432 3.075645 9 7 0 2.048245 7.513491 8.466228 10 7 0 -0.476383 9.384215 15.405886 11 6 0 4.621252 6.267869 1.183417 12 6 0 5.485261 7.908079 2.148356 13 6 0 4.947657 7.189117 4.523464 14 6 0 3.542157 6.942821 5.040571 15 6 0 2.431925 8.037999 4.930422 16 6 0 1.069217 7.566268 4.581822 17 6 0 0.118717 8.445187 4.213995 18 6 0 0.358919 9.865687 4.401150 19 6 0 1.646240 10.254511 4.347279 20 6 0 2.669021 9.406420 4.438408 21 6 0 3.080892 7.565694 6.292469 22 6 0 2.302074 6.892506 7.351522 23 6 0 1.021377 5.485234 8.851886 24 6 0 1.322219 6.728948 9.333538 25 6 0 0.937313 7.281650 10.646633 26 6 0 0.399024 6.469715 11.652110 27 6 0 0.031740 7.005740 12.875787 28 6 0 0.204915 8.373573 13.114537 29 6 0 0.748757 9.193468 12.120318 30 6 0 1.110750 8.647287 10.898922 31 6 0 -0.171925 8.933114 14.382032 32 1 0 4.280347 5.596822 0.408728 33 1 0 5.976180 8.836678 2.397679 34 1 0 0.844810 6.509525 4.642410 35 1 0 -0.460523 10.489162 4.752884 36 1 0 3.714621 8.343858 6.705537 37 1 0 0.453306 4.697133 9.323781 38 1 0 0.273954 5.404850 11.488650 39 1 0 -0.383031 6.370454 13.650107 40 1 0 0.883616 10.252699 12.308024 41 1 0 1.532985 9.275203 10.123527 42 1 0 5.318219 8.173755 4.796097 43 1 0 5.597742 6.424137 4.956771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183290 0.000000 3 F 5.978316 5.280706 0.000000 4 O 2.853942 4.948504 4.232263 0.000000 5 H 3.744238 5.139037 4.330071 0.977780 0.000000 6 N 7.609543 7.071125 4.029429 4.810132 4.096340 7 N 5.593874 6.062421 4.023047 2.740787 1.920289 8 N 5.649112 6.225563 2.980470 2.944914 2.500911 9 N 2.566653 5.587285 5.350452 4.209234 5.165102 10 N 9.358793 11.612574 12.265282 11.762233 12.730544 11 C 6.845313 6.583617 4.476134 4.009146 3.147370 12 C 6.916481 6.827391 3.005519 4.243583 3.747894 13 C 4.692482 6.153777 2.793477 2.416450 2.485866 14 C 3.363552 4.919406 2.995631 1.377116 1.907118 15 C 3.709024 3.696463 2.427039 2.486730 2.941885 16 C 3.592439 2.338148 3.600467 2.816384 3.173753 17 C 4.677450 1.340821 3.988082 4.147008 4.407695 18 C 5.578341 2.407405 3.564652 5.057505 5.358296 19 C 5.782616 3.573883 2.344135 4.860322 5.131150 20 C 5.116208 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857553 3.278448 2.401718 3.209902 22 C 1.743036 4.995816 4.695003 2.912522 3.871208 23 C 1.715247 5.972611 7.080015 4.522159 5.440967 24 C 2.544132 6.105019 6.669427 4.951027 5.917197 25 C 3.990941 7.101269 7.712385 6.406900 7.375325 26 C 4.709809 8.061300 9.057239 7.373153 8.331948 27 C 6.084836 9.116663 10.094334 8.707112 9.671472 28 C 6.770321 9.324769 9.968918 9.178869 10.147723 29 C 6.299631 8.518265 8.769778 8.430428 9.386598 30 C 4.982606 7.379559 7.560414 7.045544 8.000745 31 C 8.201849 10.572808 11.223049 10.607316 11.575898 32 H 7.356406 6.867386 5.441583 4.588754 3.643485 33 H 7.422332 7.291104 2.741839 4.934841 4.592064 34 H 3.027498 2.593440 4.473203 2.436166 2.791706 35 H 6.177085 2.685076 4.493459 6.018629 6.373159 36 H 3.736256 5.599156 3.081584 3.328980 4.061161 37 H 2.447566 6.565729 8.114248 5.294484 6.158445 38 H 4.437496 8.159181 9.405724 7.228041 8.158497 39 H 6.783936 9.927607 11.114550 9.500304 10.454304 40 H 7.123338 8.932456 8.899921 9.047126 9.983326 41 H 4.914787 6.885810 6.623644 6.595591 7.520149 42 H 5.282727 6.498345 2.261613 3.352193 3.519843 43 H 4.706718 6.984699 3.837681 2.603982 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626933 6.153010 0.000000 10 N 15.695697 14.242929 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426475 12 C 1.320973 2.200158 1.341864 7.203075 14.611032 13 C 3.610250 2.432011 1.452469 4.904814 12.355799 14 C 4.483245 2.877788 2.440268 3.780551 11.381952 15 C 4.944243 3.761578 3.296689 3.595030 10.954720 16 C 5.571993 4.258216 4.221734 4.006231 11.083959 17 C 6.199382 5.243070 5.179151 4.761577 11.246970 18 C 6.495414 5.925324 5.559356 4.991142 11.046889 19 C 5.731924 5.409010 4.778856 4.963924 11.294057 20 C 4.797391 4.301412 3.553932 4.493537 11.409629 21 C 5.792055 4.344412 3.768661 2.407138 9.950658 22 C 7.092976 5.399509 5.050171 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771760 24 C 9.309510 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983630 8.586472 2.458066 5.391641 26 C 11.814013 10.040128 9.743598 3.736207 4.832338 27 C 13.049082 11.342755 10.980050 4.875276 3.509521 28 C 13.227801 11.695887 11.193094 5.073892 2.595351 29 C 12.196365 10.810370 10.208182 4.226507 3.511739 30 C 10.869155 9.437173 8.868940 2.842955 4.834747 31 C 14.587529 13.102579 12.563674 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182879 33 H 2.148062 3.228302 2.130206 7.348931 14.530960 34 H 5.852317 4.215813 4.461137 4.132528 11.218815 35 H 7.544696 7.008498 6.639011 5.379355 10.710164 36 H 6.048346 4.892945 4.047940 2.562489 9.713028 37 H 10.054410 8.032047 8.076294 3.348298 7.734666 38 H 11.853185 9.949973 9.785356 4.090173 5.634100 39 H 13.958141 12.179160 11.879104 5.838685 3.489159 40 H 12.516030 11.288047 10.588507 4.859941 3.492937 41 H 10.093409 8.813127 8.148618 2.473007 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149495 43 H 4.155089 2.788912 2.084426 5.109003 12.443514 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615561 1.517726 0.000000 15 C 4.686850 4.132751 2.686098 1.563381 0.000000 16 C 5.084482 5.053715 3.897171 2.591248 1.483586 17 C 5.847900 5.775391 4.999214 3.828873 2.455606 18 C 6.439378 5.931837 5.313709 4.368638 2.813881 19 C 5.895256 5.007903 4.508552 3.878459 2.422867 20 C 4.925107 3.926903 3.180542 2.682217 1.473387 21 C 5.491765 4.803321 2.599231 1.472408 1.580949 22 C 6.619236 6.183608 3.883942 2.623135 2.681556 23 C 8.507470 8.410336 6.087211 4.796355 4.887140 24 C 8.804583 8.387378 6.040892 4.837710 4.725727 25 C 10.205471 9.659035 7.320152 6.190958 5.956593 26 C 11.289884 10.874743 8.486766 7.335909 7.195366 27 C 12.582512 12.067845 9.693357 8.585895 8.363927 28 C 12.895334 12.180142 9.884486 8.852862 8.488340 29 C 11.965415 11.114257 8.908444 7.936707 7.474140 30 C 10.600769 9.810973 7.582518 6.567893 6.143267 31 C 14.292709 13.517296 11.244689 10.247857 9.844501 32 H 1.080122 3.133693 4.462259 4.879611 5.460927 33 H 3.147863 1.079564 2.879458 4.061531 4.428816 34 H 5.126846 5.450692 4.160450 2.760789 2.222188 35 H 7.508985 6.985550 6.339664 5.355440 3.795520 36 H 5.968713 4.908459 2.759575 2.182834 2.211310 37 H 9.279252 9.333674 7.032228 5.738467 5.863269 38 H 11.217916 10.984761 8.575601 7.390821 7.389227 39 H 13.433977 13.003516 10.601041 9.479389 9.313302 40 H 12.393776 11.396984 9.300610 8.416592 7.856919 41 H 9.925071 9.005158 6.882765 5.942493 5.413604 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900789 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723982 4.034375 3.615484 2.644892 22 C 3.105660 4.125765 4.617396 4.556169 3.865314 23 C 4.750414 5.575496 6.279830 6.589988 6.129374 24 C 4.831554 5.532053 5.924147 6.115339 5.739776 25 C 6.072918 6.588077 6.783646 7.001596 6.786422 26 C 7.186136 7.701079 8.006913 8.321105 8.112621 27 C 8.377374 8.781015 8.950185 9.268041 9.160125 28 C 8.614289 8.901247 8.841562 9.081859 9.078205 29 C 7.718769 7.966607 7.758183 7.896292 7.921143 30 C 6.409062 6.761156 6.653630 6.767123 6.689001 31 C 9.972603 10.183886 10.038401 10.283389 10.352327 32 H 5.621814 6.317626 7.038482 6.644153 5.774749 33 H 5.519303 6.145090 6.051973 4.955761 3.927656 34 H 1.082004 2.111288 3.399723 3.841134 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375908 4.345906 3.672898 2.713336 37 H 5.576509 6.345847 7.138288 7.554676 7.138183 38 H 7.280690 7.885960 8.374900 8.740799 8.453096 39 H 9.261359 9.674527 9.915157 10.283309 10.167965 40 H 8.182026 8.328594 7.933709 7.997191 8.113860 41 H 5.817734 6.132834 5.871346 5.859771 5.798998 42 H 4.297554 5.239020 5.254833 4.244339 2.943748 43 H 4.685358 5.886940 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092564 4.721801 3.032784 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780143 2.421841 28 C 7.447450 6.309038 5.213377 4.271898 2.796292 29 C 6.484776 5.518028 4.950552 3.764155 2.421228 30 C 5.125496 4.133104 3.767880 2.484989 1.399533 31 C 8.825627 7.727407 6.625282 5.707724 4.232133 32 H 6.319301 7.334491 9.050981 9.470188 10.900882 33 H 5.016720 6.466794 8.799945 8.614407 9.790482 34 H 2.972919 3.099932 4.335901 4.720460 6.054373 35 H 4.843408 5.226930 6.636049 6.188681 6.854077 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482443 1.080043 2.209836 2.943456 38 H 6.288756 4.841717 2.741829 2.737993 2.161346 39 H 8.219623 6.866913 5.077292 4.655015 3.405061 40 H 6.945137 6.153847 5.890042 4.632145 3.404443 41 H 4.471626 3.735338 4.030221 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216418 7.363217 43 H 3.069491 4.100687 6.082481 6.126099 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246255 13.629273 12.750268 11.375230 33 H 11.061269 12.185214 12.180845 11.044589 9.796908 34 H 7.023973 8.288293 8.698337 7.945557 6.617000 35 H 8.030822 8.852012 8.650767 7.577616 6.605694 36 H 6.242930 7.309319 7.307132 6.232016 4.945370 37 H 2.926791 4.257244 5.286562 5.303295 4.303140 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608550 9.725867 9.766383 8.692755 7.427752 43 H 8.476810 9.696878 9.971560 9.082855 7.770756 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.088002 5.528111 6.065098 0.000000 35 H 9.758334 8.079760 7.050449 4.189702 0.000000 36 H 8.624444 6.893190 4.890313 3.982096 5.083996 37 H 6.627244 9.743401 9.777978 5.035204 7.434769 38 H 4.584661 11.783579 11.266703 6.958246 8.471142 39 H 2.673483 14.059862 13.158228 9.092059 9.804608 40 H 2.675253 13.221506 11.231842 8.530797 7.677420 41 H 4.599849 10.745037 8.923173 6.177799 5.855901 42 H 11.072870 5.192954 2.573867 4.775423 6.225498 43 H 11.332236 4.806732 3.537304 4.764082 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584385 2.284664 0.000000 39 H 8.301332 4.713444 2.456810 0.000000 40 H 6.560954 6.321012 4.954261 4.298536 0.000000 41 H 4.160480 4.771167 4.292826 4.954337 2.479759 42 H 2.499284 7.500280 8.826195 10.684083 8.967539 43 H 3.207749 6.965525 8.488057 10.552091 9.535292 41 42 43 41 H 0.000000 42 H 6.627419 0.000000 43 H 7.165626 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237900 0.0641718 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9894544044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9553708866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000032 -0.000022 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2575 301. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2167 400. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001166 -0.000000240 0.000000198 2 9 -0.000000324 -0.000001910 0.000000017 3 9 -0.000001140 0.000000656 -0.000000162 4 8 0.000000880 0.000000317 0.000000017 5 1 0.000001073 0.000000379 0.000000154 6 7 0.000000089 0.000001197 -0.000000034 7 7 0.000000725 0.000000783 0.000000071 8 7 0.000000333 0.000001239 -0.000000022 9 7 0.000000026 0.000000064 0.000000124 10 7 -0.000000795 -0.000000788 -0.000000036 11 6 0.000000479 0.000000942 0.000000070 12 6 -0.000000335 0.000001480 -0.000000095 13 6 0.000000095 0.000001245 -0.000000025 14 6 0.000000414 0.000000991 0.000000014 15 6 -0.000000498 -0.000000236 -0.000000239 16 6 0.000000042 -0.000000646 -0.000000025 17 6 -0.000000387 -0.000001235 0.000000011 18 6 -0.000001293 -0.000001266 -0.000000123 19 6 -0.000001378 -0.000000175 -0.000000204 20 6 -0.000000885 -0.000000073 -0.000000003 21 6 -0.000000002 0.000000406 0.000000155 22 6 0.000000466 0.000000035 -0.000000053 23 6 0.000001123 -0.000000431 0.000000175 24 6 0.000000468 -0.000000264 0.000000089 25 6 0.000000223 -0.000000386 0.000000029 26 6 0.000000698 -0.000000607 0.000000038 27 6 0.000000388 -0.000000694 0.000000123 28 6 -0.000000305 -0.000000617 -0.000000012 29 6 -0.000000747 -0.000000363 -0.000000089 30 6 -0.000000507 -0.000000345 -0.000000080 31 6 -0.000000548 -0.000000749 -0.000000084 32 1 0.000000932 0.000000673 0.000000102 33 1 -0.000000721 0.000001650 -0.000000153 34 1 0.000000522 -0.000000786 0.000000086 35 1 -0.000001523 -0.000001478 -0.000000135 36 1 -0.000000396 0.000000798 -0.000000076 37 1 0.000001541 -0.000000716 0.000000228 38 1 0.000001234 -0.000000680 0.000000171 39 1 0.000000758 -0.000000876 0.000000129 40 1 -0.000001293 -0.000000313 -0.000000150 41 1 -0.000000817 -0.000000116 -0.000000094 42 1 -0.000000351 0.000001488 -0.000000105 43 1 0.000000570 0.000001647 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000686 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 0.000000045 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= -3.55D-11 DEPred=-4.57D-11 R= 7.77D-01 Trust test= 7.77D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.00244631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81674 0.18326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 -0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 -0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 2.45855 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-0.00184 D109 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.608228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669557 5.269927 7.278490 2 9 0 -1.115085 8.032219 3.889975 3 9 0 3.891424 9.710672 3.949326 4 8 0 3.114480 5.648247 4.846607 5 1 0 3.310378 5.419889 3.916269 6 7 0 5.280772 7.424238 0.936313 7 7 0 4.419036 6.009503 2.463428 8 7 0 4.982846 7.078431 3.075646 9 7 0 2.048243 7.513491 8.466228 10 7 0 -0.476380 9.384214 15.405888 11 6 0 4.621252 6.267869 1.183418 12 6 0 5.485262 7.908078 2.148358 13 6 0 4.947657 7.189115 4.523465 14 6 0 3.542156 6.942821 5.040571 15 6 0 2.431925 8.038000 4.930421 16 6 0 1.069217 7.566269 4.581819 17 6 0 0.118719 8.445189 4.213990 18 6 0 0.358921 9.865688 4.401145 19 6 0 1.646242 10.254513 4.347277 20 6 0 2.669023 9.406421 4.438408 21 6 0 3.080890 7.565695 6.292469 22 6 0 2.302071 6.892507 7.351522 23 6 0 1.021374 5.485235 8.851886 24 6 0 1.322217 6.728948 9.333538 25 6 0 0.937313 7.281650 10.646634 26 6 0 0.399029 6.469713 11.652112 27 6 0 0.031746 7.005738 12.875790 28 6 0 0.204917 8.373572 13.114538 29 6 0 0.748753 9.193469 12.120317 30 6 0 1.110745 8.647287 10.898921 31 6 0 -0.171923 8.933113 14.382034 32 1 0 4.280347 5.596823 0.408728 33 1 0 5.976181 8.836677 2.397681 34 1 0 0.844809 6.509527 4.642406 35 1 0 -0.460522 10.489164 4.752877 36 1 0 3.714619 8.343858 6.705538 37 1 0 0.453303 4.697134 9.323781 38 1 0 0.273964 5.404848 11.488654 39 1 0 -0.383021 6.370451 13.650111 40 1 0 0.883608 10.252700 12.308023 41 1 0 1.532976 9.275205 10.123525 42 1 0 5.318219 8.173753 4.796099 43 1 0 5.597740 6.424135 4.956772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183292 0.000000 3 F 5.978315 5.280706 0.000000 4 O 2.853942 4.948503 4.232263 0.000000 5 H 3.744238 5.139035 4.330072 0.977780 0.000000 6 N 7.609543 7.071121 4.029430 4.810132 4.096340 7 N 5.593874 6.062418 4.023048 2.740787 1.920289 8 N 5.649112 6.225560 2.980471 2.944914 2.500911 9 N 2.566653 5.587290 5.350451 4.209234 5.165102 10 N 9.358792 11.612582 12.265280 11.762233 12.730544 11 C 6.845313 6.583612 4.476136 4.009146 3.147370 12 C 6.916481 6.827387 3.005520 4.243583 3.747894 13 C 4.692482 6.153777 2.793476 2.416450 2.485866 14 C 3.363553 4.919405 2.995630 1.377117 1.907118 15 C 3.709025 3.696463 2.427039 2.486729 2.941885 16 C 3.592440 2.338148 3.600467 2.816384 3.173752 17 C 4.677451 1.340821 3.988082 4.147007 4.407694 18 C 5.578342 2.407405 3.564652 5.057504 5.358295 19 C 5.782617 3.573883 2.344135 4.860322 5.131150 20 C 5.116208 4.063087 1.351309 3.806432 4.071412 21 C 2.869608 4.857554 3.278447 2.401718 3.209902 22 C 1.743036 4.995819 4.695001 2.912522 3.871208 23 C 1.715247 5.972616 7.080014 4.522159 5.440968 24 C 2.544132 6.105025 6.669426 4.951027 5.917197 25 C 3.990941 7.101276 7.712383 6.406900 7.375325 26 C 4.709809 8.061311 9.057238 7.373152 8.331948 27 C 6.084836 9.116674 10.094332 8.707112 9.671472 28 C 6.770320 9.324778 9.968916 9.178869 10.147723 29 C 6.299631 8.518270 8.769777 8.430428 9.386599 30 C 4.982606 7.379563 7.560413 7.045545 8.000745 31 C 8.201848 10.572817 11.223047 10.607316 11.575898 32 H 7.356407 6.867381 5.441585 4.588754 3.643485 33 H 7.422333 7.291101 2.741839 4.934841 4.592064 34 H 3.027500 2.593440 4.473204 2.436166 2.791705 35 H 6.177086 2.685076 4.493459 6.018629 6.373158 36 H 3.736256 5.599156 3.081581 3.328980 4.061161 37 H 2.447566 6.565735 8.114247 5.294485 6.158445 38 H 4.437495 8.159194 9.405722 7.228040 8.158496 39 H 6.783936 9.927620 11.114549 9.500304 10.454303 40 H 7.123338 8.932459 8.899920 9.047126 9.983327 41 H 4.914787 6.885810 6.623643 6.595592 7.520149 42 H 5.282728 6.498345 2.261612 3.352193 3.519842 43 H 4.706719 6.984698 3.837680 2.603981 2.706138 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194927 6.626933 6.153010 0.000000 10 N 15.695697 14.242929 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823764 15.426475 12 C 1.320973 2.200158 1.341864 7.203074 14.611032 13 C 3.610250 2.432011 1.452469 4.904814 12.355799 14 C 4.483244 2.877788 2.440268 3.780551 11.381952 15 C 4.944242 3.761577 3.296689 3.595031 10.954722 16 C 5.571991 4.258214 4.221733 4.006234 11.083964 17 C 6.199379 5.243067 5.179149 4.761581 11.246977 18 C 6.495410 5.925322 5.559355 4.991146 11.046896 19 C 5.731922 5.409009 4.778856 4.963926 11.294061 20 C 4.797390 4.301411 3.553932 4.493538 11.409630 21 C 5.792054 4.344412 3.768661 2.407138 9.950658 22 C 7.092975 5.399509 5.050171 1.301007 8.877004 23 C 9.195570 7.254747 7.183069 2.305865 7.771759 24 C 9.309509 7.570092 7.258343 1.376535 6.867228 25 C 10.638435 8.983630 8.586471 2.458066 5.391641 26 C 11.814012 10.040127 9.743597 3.736207 4.832338 27 C 13.049081 11.342754 10.980049 4.875275 3.509521 28 C 13.227800 11.695887 11.193093 5.073892 2.595351 29 C 12.196365 10.810371 10.208183 4.226508 3.511739 30 C 10.869155 9.437173 8.868940 2.842955 4.834746 31 C 14.587529 13.102579 12.563673 6.476205 1.159509 32 H 2.149103 2.100317 3.130674 8.577832 16.182879 33 H 2.148062 3.228302 2.130206 7.348930 14.530959 34 H 5.852315 4.215811 4.461136 4.132531 11.218819 35 H 7.544692 7.008496 6.639009 5.379359 10.710173 36 H 6.048346 4.892945 4.047940 2.562488 9.713027 37 H 10.054411 8.032048 8.076294 3.348298 7.734665 38 H 11.853184 9.949972 9.785354 4.090172 5.634100 39 H 13.958140 12.179159 11.879102 5.838684 3.489159 40 H 12.516031 11.288047 10.588508 4.859941 3.492936 41 H 10.093409 8.813128 8.148620 2.473008 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149494 43 H 4.155089 2.788912 2.084426 5.109002 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061729 3.615561 1.517726 0.000000 15 C 4.686849 4.132750 2.686098 1.563381 0.000000 16 C 5.084479 5.053713 3.897171 2.591248 1.483585 17 C 5.847897 5.775388 4.999213 3.828872 2.455606 18 C 6.439374 5.931834 5.313708 4.368638 2.813880 19 C 5.895254 5.007901 4.508552 3.878459 2.422867 20 C 4.925106 3.926903 3.180542 2.682216 1.473387 21 C 5.491764 4.803321 2.599232 1.472408 1.580950 22 C 6.619236 6.183608 3.883942 2.623135 2.681557 23 C 8.507470 8.410336 6.087211 4.796355 4.887141 24 C 8.804583 8.387378 6.040891 4.837710 4.725728 25 C 10.205471 9.659035 7.320152 6.190958 5.956595 26 C 11.289884 10.874742 8.486764 7.335909 7.195368 27 C 12.582511 12.067844 9.693355 8.585895 8.363929 28 C 12.895334 12.180141 9.884486 8.852862 8.488342 29 C 11.965415 11.114258 8.908445 7.936707 7.474141 30 C 10.600769 9.810973 7.582519 6.567894 6.143268 31 C 14.292709 13.517296 11.244688 10.247857 9.844503 32 H 1.080122 3.133693 4.462259 4.879611 5.460926 33 H 3.147863 1.079564 2.879458 4.061531 4.428816 34 H 5.126843 5.450690 4.160450 2.760789 2.222188 35 H 7.508981 6.985547 6.339664 5.355440 3.795520 36 H 5.968712 4.908459 2.759575 2.182834 2.211310 37 H 9.279253 9.333674 7.032228 5.738468 5.863271 38 H 11.217915 10.984759 8.575598 7.390820 7.389229 39 H 13.433976 13.003514 10.601038 9.479388 9.313304 40 H 12.393777 11.396985 9.300612 8.416593 7.856920 41 H 9.925071 9.005159 6.882767 5.942494 5.413604 42 H 4.143625 2.666275 1.086811 2.174709 2.892605 43 H 3.900789 3.178353 1.093416 2.121670 3.553539 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759461 2.371655 1.345839 0.000000 20 C 2.442561 2.734663 2.355607 1.331783 0.000000 21 C 2.640672 3.723982 4.034376 3.615485 2.644891 22 C 3.105662 4.125768 4.617398 4.556170 3.865314 23 C 4.750417 5.575500 6.279833 6.589991 6.129374 24 C 4.831557 5.532058 5.924152 6.115341 5.739777 25 C 6.072922 6.588083 6.783651 7.001600 6.786423 26 C 7.186141 7.701087 8.006920 8.321110 8.112623 27 C 8.377380 8.781023 8.950193 9.268046 9.160126 28 C 8.614293 8.901254 8.841569 9.081863 9.078206 29 C 7.718771 7.966610 7.758187 7.896294 7.921143 30 C 6.409064 6.761159 6.653633 6.767125 6.689002 31 C 9.972608 10.183893 10.038408 10.283393 10.352328 32 H 5.621811 6.317622 7.038479 6.644151 5.774748 33 H 5.519302 6.145088 6.051970 4.955760 3.927655 34 H 1.082004 2.111288 3.399722 3.841135 3.429484 35 H 3.303434 2.191747 1.088083 2.158246 3.326450 36 H 3.480370 4.375909 4.345906 3.672898 2.713335 37 H 5.576512 6.345851 7.138291 7.554678 7.138184 38 H 7.280696 7.885970 8.374909 8.740805 8.453098 39 H 9.261366 9.674537 9.915167 10.283315 10.167967 40 H 8.182028 8.328597 7.933712 7.997193 8.113860 41 H 5.817735 6.132834 5.871346 5.859771 5.798997 42 H 4.297554 5.239020 5.254833 4.244339 2.943748 43 H 4.685358 5.886940 6.292713 5.536932 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540727 1.475755 0.000000 26 C 6.092563 4.721801 3.032784 2.509037 1.399992 27 C 7.276740 5.973670 4.413966 3.780142 2.421841 28 C 7.447450 6.309039 5.213376 4.271898 2.796292 29 C 6.484777 5.518028 4.950551 3.764155 2.421228 30 C 5.125497 4.133105 3.767879 2.484989 1.399533 31 C 8.825627 7.727407 6.625282 5.707724 4.232133 32 H 6.319300 7.334491 9.050982 9.470188 10.900882 33 H 5.016720 6.466794 8.799945 8.614407 9.790481 34 H 2.972920 3.099934 4.335905 4.720464 6.054377 35 H 4.843409 5.226932 6.636053 6.188686 6.854083 36 H 1.085254 2.125796 4.475724 3.903576 4.936999 37 H 4.931704 3.482444 1.080043 2.209836 2.943455 38 H 6.288755 4.841716 2.741830 2.737993 2.161346 39 H 8.219622 6.866913 5.077292 4.655015 3.405061 40 H 6.945138 6.153848 5.890041 4.632145 3.404443 41 H 4.471628 3.735339 4.030220 2.674308 2.145395 42 H 2.759438 4.155590 6.491565 6.216417 7.363216 43 H 3.069492 4.100687 6.082481 6.126099 7.404691 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926452 13.246255 13.629273 12.750268 11.375230 33 H 11.061267 12.185213 12.180845 11.044590 9.796909 34 H 7.023979 8.288299 8.698341 7.945560 6.617003 35 H 8.030832 8.852022 8.650775 7.577622 6.605698 36 H 6.242928 7.309318 7.307132 6.232017 4.945371 37 H 2.926791 4.257244 5.286561 5.303294 4.303139 38 H 1.084573 2.132056 3.385497 3.870151 3.400206 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084154 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608548 9.725865 9.766382 8.692756 7.427753 43 H 8.476807 9.696875 9.971559 9.082855 7.770757 31 32 33 34 35 31 C 0.000000 32 H 15.040173 0.000000 33 H 13.469714 4.162744 0.000000 34 H 10.088006 5.528108 6.065096 0.000000 35 H 9.758343 8.079756 7.050447 4.189702 0.000000 36 H 8.624443 6.893190 4.890313 3.982096 5.083996 37 H 6.627243 9.743402 9.777978 5.035207 7.434773 38 H 4.584661 11.783578 11.266700 6.958253 8.471153 39 H 2.673483 14.059862 13.158226 9.092066 9.804620 40 H 2.675253 13.221507 11.231843 8.530799 7.677423 41 H 4.599849 10.745037 8.923174 6.177800 5.855902 42 H 11.072870 5.192954 2.573867 4.775423 6.225499 43 H 11.332235 4.806732 3.537304 4.764081 7.298532 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584382 2.284665 0.000000 39 H 8.301330 4.713444 2.456810 0.000000 40 H 6.560956 6.321011 4.954261 4.298536 0.000000 41 H 4.160482 4.771165 4.292826 4.954337 2.479759 42 H 2.499285 7.500280 8.826191 10.684080 8.967541 43 H 3.207751 6.965525 8.488052 10.552086 9.535294 41 42 43 41 H 0.000000 42 H 6.627422 0.000000 43 H 7.165629 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237899 0.0641717 0.0618159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9893714199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9552879031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000005 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2678 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2701 1725. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001202 -0.000000237 0.000000188 2 9 -0.000000387 -0.000001909 0.000000028 3 9 -0.000001209 0.000000666 -0.000000179 4 8 0.000000909 0.000000332 0.000000081 5 1 0.000001078 0.000000378 0.000000110 6 7 0.000000035 0.000001202 0.000000018 7 7 0.000000719 0.000000790 0.000000067 8 7 0.000000304 0.000001251 -0.000000043 9 7 -0.000000028 0.000000085 0.000000084 10 7 -0.000000811 -0.000000779 -0.000000025 11 6 0.000000526 0.000000940 0.000000048 12 6 -0.000000297 0.000001467 -0.000000117 13 6 0.000000111 0.000001246 -0.000000003 14 6 0.000000357 0.000000909 -0.000000011 15 6 -0.000000458 -0.000000140 -0.000000186 16 6 0.000000034 -0.000000644 -0.000000006 17 6 -0.000000293 -0.000001319 0.000000043 18 6 -0.000001346 -0.000001191 -0.000000106 19 6 -0.000001346 -0.000000212 -0.000000200 20 6 -0.000000819 -0.000000112 -0.000000053 21 6 -0.000000016 0.000000441 0.000000056 22 6 0.000000480 0.000000018 -0.000000018 23 6 0.000001128 -0.000000422 0.000000174 24 6 0.000000477 -0.000000294 0.000000121 25 6 0.000000237 -0.000000385 0.000000009 26 6 0.000000630 -0.000000587 0.000000043 27 6 0.000000345 -0.000000684 0.000000076 28 6 -0.000000319 -0.000000578 0.000000036 29 6 -0.000000703 -0.000000405 -0.000000056 30 6 -0.000000438 -0.000000342 -0.000000041 31 6 -0.000000520 -0.000000782 -0.000000162 32 1 0.000000928 0.000000672 0.000000110 33 1 -0.000000723 0.000001648 -0.000000151 34 1 0.000000521 -0.000000768 0.000000095 35 1 -0.000001537 -0.000001473 -0.000000127 36 1 -0.000000398 0.000000782 -0.000000069 37 1 0.000001542 -0.000000712 0.000000213 38 1 0.000001177 -0.000000666 0.000000163 39 1 0.000000706 -0.000000869 0.000000103 40 1 -0.000001247 -0.000000322 -0.000000140 41 1 -0.000000777 -0.000000125 -0.000000071 42 1 -0.000000347 0.000001479 -0.000000108 43 1 0.000000573 0.000001651 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000682 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 0.000000063 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= 4.27D-11 DEPred=-2.61D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16942 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-8.97434688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76079914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 0.00000 0.00000 0.00000 0.00000 2.53378 R4 2.55360 -0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 R6 2.60237 0.00000 0.00000 -0.00000 -0.00000 2.60237 R7 2.55862 0.00000 0.00000 -0.00000 -0.00000 2.55862 R8 2.49628 -0.00000 0.00000 -0.00000 -0.00000 2.49628 R9 2.56007 0.00000 0.00000 0.00000 0.00000 2.56007 R10 2.49707 -0.00000 0.00000 0.00000 0.00000 2.49707 R11 2.53576 -0.00000 0.00000 0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 0.00000 0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19116 0.00000 0.00000 0.00000 0.00000 2.19116 R16 2.04113 -0.00000 0.00000 -0.00000 -0.00000 2.04113 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 -0.00000 0.00000 0.00000 0.00000 2.86809 R19 2.05377 -0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 0.00000 0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 -0.00000 2.95436 R22 2.78245 0.00000 0.00000 0.00000 0.00000 2.78245 R23 2.80357 -0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 -0.00000 0.00000 -0.00000 -0.00000 2.78430 R25 2.98756 0.00000 0.00000 -0.00000 -0.00000 2.98756 R26 2.54324 -0.00000 0.00000 -0.00000 -0.00000 2.54324 R27 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R28 2.74534 0.00000 0.00000 0.00000 0.00000 2.74534 R29 2.54327 0.00000 0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 0.00000 0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 0.00000 0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 0.00000 0.00000 0.00000 0.00000 2.79100 R33 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R34 2.58369 -0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 -0.00000 0.00000 -0.00000 -0.00000 2.04099 R36 2.78877 -0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 -0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 0.00000 0.00000 2.64424 R42 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 0.00000 -0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 0.00000 -0.00000 -0.00000 2.71335 R45 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R47 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.55264 0.00000 0.00000 -0.00000 -0.00000 1.55264 A2 1.86643 0.00000 0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 0.00000 0.00000 0.00000 0.00000 1.79340 A4 1.79240 -0.00000 0.00000 0.00000 0.00000 1.79240 A5 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 0.00000 0.00000 0.00000 0.00000 2.27942 A8 1.95057 0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00240 0.00000 0.00000 -0.00000 -0.00000 2.00239 A10 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A11 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A12 1.92798 -0.00000 0.00000 0.00000 0.00000 1.92798 A13 2.21099 0.00000 0.00000 0.00000 0.00000 2.21099 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 -0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 -0.00000 0.00000 0.00000 0.00000 1.95768 A19 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A20 1.90892 0.00000 0.00000 -0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 0.00000 0.00000 2.00440 A24 2.11759 0.00000 0.00000 -0.00000 -0.00000 2.11759 A25 2.10731 0.00000 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0.00000 0.00000 0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 -0.00000 -0.05911 D63 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D64 -0.19985 0.00000 0.00000 0.00000 0.00000 -0.19985 D65 -0.02311 0.00000 0.00000 -0.00000 -0.00000 -0.02311 D66 2.92439 -0.00000 0.00000 0.00000 0.00000 2.92439 D67 -2.82559 -0.00000 0.00000 0.00000 0.00000 -2.82559 D68 0.51322 -0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50616 D70 -2.43821 0.00000 0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 -0.00000 0.00000 0.00000 0.00000 -0.27164 D72 2.65925 -0.00000 0.00000 -0.00000 -0.00000 2.65925 D73 2.74619 0.00000 0.00000 -0.00001 -0.00001 2.74619 D74 -0.25978 0.00000 0.00000 -0.00000 -0.00000 -0.25979 D75 -0.08778 -0.00000 0.00000 0.00002 0.00002 -0.08776 D76 3.03933 0.00000 0.00000 0.00002 0.00002 3.03935 D77 1.24047 -0.00000 0.00000 0.00001 0.00001 1.24048 D78 -1.91561 -0.00000 0.00000 0.00002 0.00002 -1.91559 D79 -2.70081 -0.00000 0.00000 0.00002 0.00002 -2.70080 D80 0.42630 -0.00000 0.00000 0.00002 0.00002 0.42632 D81 0.00953 0.00000 0.00000 -0.00000 -0.00000 0.00953 D82 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D83 -3.11980 0.00000 0.00000 -0.00001 -0.00001 -3.11981 D84 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D85 -2.95309 -0.00000 0.00000 -0.00008 -0.00008 -2.95317 D86 0.18922 -0.00000 0.00000 -0.00008 -0.00008 0.18914 D87 0.19997 -0.00000 0.00000 -0.00008 -0.00008 0.19989 D88 -2.94090 -0.00000 0.00000 -0.00008 -0.00008 -2.94098 D89 -3.13175 0.00000 0.00000 -0.00000 -0.00000 -3.13175 D90 0.02304 -0.00000 0.00000 -0.00001 -0.00001 0.02304 D91 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 0.00000 -0.00001 -0.00001 -3.11927 D93 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D96 3.13501 -0.00000 0.00000 0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 0.00001 0.00001 3.12384 D100 -0.01138 0.00000 0.00000 0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D106 -3.13979 0.00000 0.00000 -0.00000 -0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.050029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669609 5.269913 7.278501 2 9 0 -1.115102 8.032191 3.890047 3 9 0 3.891394 9.710675 3.949293 4 8 0 3.114501 5.648247 4.846608 5 1 0 3.310396 5.419889 3.916268 6 7 0 5.280760 7.424243 0.936297 7 7 0 4.419037 6.009509 2.463421 8 7 0 4.982844 7.078442 3.075633 9 7 0 2.048257 7.513490 8.466226 10 7 0 -0.476419 9.384234 15.405860 11 6 0 4.621248 6.267870 1.183408 12 6 0 5.485253 7.908087 2.148338 13 6 0 4.947661 7.189131 4.523451 14 6 0 3.542166 6.942824 5.040567 15 6 0 2.431928 8.037996 4.930428 16 6 0 1.069217 7.566255 4.581849 17 6 0 0.118705 8.445169 4.214039 18 6 0 0.358901 9.865670 4.401191 19 6 0 1.646218 10.254501 4.347297 20 6 0 2.669007 9.406417 4.438407 21 6 0 3.080908 7.565696 6.292468 22 6 0 2.302098 6.892503 7.351525 23 6 0 1.021416 5.485222 8.851893 24 6 0 1.322237 6.728943 9.333538 25 6 0 0.937318 7.281650 10.646628 26 6 0 0.398955 6.469731 11.652079 27 6 0 0.031662 7.005761 12.875751 28 6 0 0.204900 8.373582 13.114522 29 6 0 0.748814 9.193461 12.120329 30 6 0 1.110816 8.647274 10.898938 31 6 0 -0.171951 8.933129 14.382012 32 1 0 4.280342 5.596819 0.408723 33 1 0 5.976169 8.836689 2.397657 34 1 0 0.844818 6.509512 4.642439 35 1 0 -0.460539 10.489141 4.752940 36 1 0 3.714637 8.343862 6.705534 37 1 0 0.453359 4.697112 9.323790 38 1 0 0.273830 5.404875 11.488604 39 1 0 -0.383168 6.370487 13.650050 40 1 0 0.883721 10.252683 12.308051 41 1 0 1.533105 9.275179 10.123562 42 1 0 5.318215 8.173774 4.796079 43 1 0 5.597756 6.424160 4.956758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183283 0.000000 3 F 5.978321 5.280703 0.000000 4 O 2.853937 4.948509 4.232264 0.000000 5 H 3.744234 5.139051 4.330068 0.977780 0.000000 6 N 7.609540 7.071159 4.029423 4.810132 4.096339 7 N 5.593868 6.062443 4.023040 2.740786 1.920287 8 N 5.649107 6.225581 2.980468 2.944914 2.500910 9 N 2.566652 5.587245 5.350464 4.209233 5.165102 10 N 9.358795 11.612488 12.265288 11.762233 12.730543 11 C 6.845309 6.583650 4.476127 4.009146 3.147369 12 C 6.916478 6.827418 3.005518 4.243584 3.747894 13 C 4.692476 6.153784 2.793482 2.416451 2.485865 14 C 3.363548 4.919407 2.995636 1.377116 1.907117 15 C 3.709025 3.696464 2.427040 2.486731 2.941888 16 C 3.592435 2.338148 3.600465 2.816388 3.173763 17 C 4.677444 1.340821 3.988079 4.147012 4.407706 18 C 5.578338 2.407405 3.564652 5.057508 5.358306 19 C 5.782614 3.573881 2.344135 4.860323 5.131154 20 C 5.116210 4.063087 1.351308 3.806434 4.071414 21 C 2.869607 4.857545 3.278459 2.401719 3.209903 22 C 1.743036 4.995796 4.695012 2.912522 3.871207 23 C 1.715247 5.972577 7.080022 4.522155 5.440963 24 C 2.544133 6.104971 6.669437 4.951026 5.917196 25 C 3.990942 7.101206 7.712395 6.406900 7.375323 26 C 4.709810 8.061190 9.057249 7.373158 8.331952 27 C 6.084837 9.116551 10.094342 8.707116 9.671474 28 C 6.770323 9.324692 9.968926 9.178869 10.147723 29 C 6.299634 8.518231 8.769786 8.430423 9.386594 30 C 4.982608 7.379539 7.560424 7.045539 8.000740 31 C 8.201851 10.572726 11.223056 10.607316 11.575896 32 H 7.356402 6.867422 5.441573 4.588753 3.643484 33 H 7.422331 7.291129 2.741844 4.934843 4.592064 34 H 3.027493 2.593440 4.473200 2.436170 2.791716 35 H 6.177081 2.685076 4.493459 6.018632 6.373169 36 H 3.736254 5.599150 3.081604 3.328980 4.061161 37 H 2.447565 6.565697 8.114254 5.294478 6.158438 38 H 4.437497 8.159043 9.405737 7.228053 8.158506 39 H 6.783936 9.927469 11.114559 9.500311 10.454308 40 H 7.123341 8.932449 8.899927 9.047118 9.983319 41 H 4.914790 6.885835 6.623654 6.595582 7.520141 42 H 5.282723 6.498347 2.261621 3.352193 3.519842 43 H 4.706710 6.984704 3.837686 2.603983 2.706140 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194930 6.626933 6.153013 0.000000 10 N 15.695698 14.242929 13.680451 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426474 12 C 1.320972 2.200158 1.341864 7.203080 14.611038 13 C 3.610250 2.432011 1.452469 4.904817 12.355807 14 C 4.483247 2.877788 2.440268 3.780551 11.381952 15 C 4.944251 3.761581 3.296692 3.595022 10.954703 16 C 5.572012 4.258227 4.221745 4.006206 11.083919 17 C 6.199411 5.243087 5.179166 4.761543 11.246905 18 C 6.495441 5.925339 5.559370 4.991111 11.046823 19 C 5.731944 5.409018 4.778865 4.963905 11.294015 20 C 4.797400 4.301414 3.553936 4.493532 11.409611 21 C 5.792058 4.344412 3.768661 2.407139 9.950657 22 C 7.092977 5.399507 5.050171 1.301007 8.877004 23 C 9.195568 7.254742 7.183066 2.305865 7.771763 24 C 9.309511 7.570091 7.258345 1.376535 6.867229 25 C 10.638438 8.983630 8.586475 2.458066 5.391642 26 C 11.814021 10.040135 9.743613 3.736213 4.832337 27 C 13.049089 11.342760 10.980064 4.875280 3.509520 28 C 13.227803 11.695886 11.193098 5.073891 2.595350 29 C 12.196361 10.810364 10.208175 4.226502 3.511739 30 C 10.869152 9.437166 8.868931 2.842947 4.834746 31 C 14.587530 13.102578 12.563677 6.476204 1.159510 32 H 2.149103 2.100317 3.130675 8.577832 16.182874 33 H 2.148062 3.228302 2.130206 7.348938 14.530969 34 H 5.852333 4.215824 4.461146 4.132504 11.218776 35 H 7.544725 7.008514 6.639024 5.379317 10.710079 36 H 6.048350 4.892945 4.047940 2.562494 9.713033 37 H 10.054406 8.032040 8.076289 3.348298 7.734673 38 H 11.853201 9.949988 9.785383 4.090185 5.634098 39 H 13.958151 12.179169 11.879124 5.838691 3.489159 40 H 12.516022 11.288035 10.588492 4.859932 3.492937 41 H 10.093400 8.813114 8.148599 2.472993 5.652676 42 H 3.932063 3.306639 2.066921 4.959696 12.149504 43 H 4.155088 2.788914 2.084426 5.109007 12.443528 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615564 1.517726 0.000000 15 C 4.686857 4.132758 2.686097 1.563381 0.000000 16 C 5.084499 5.053731 3.897174 2.591248 1.483586 17 C 5.847927 5.775414 4.999219 3.828874 2.455606 18 C 6.439402 5.931860 5.313712 4.368639 2.813881 19 C 5.895271 5.007920 4.508553 3.878459 2.422865 20 C 4.925113 3.926913 3.180543 2.682218 1.473387 21 C 5.491766 4.803324 2.599229 1.472408 1.580948 22 C 6.619237 6.183610 3.883941 2.623134 2.681552 23 C 8.507466 8.410336 6.087209 4.796352 4.887135 24 C 8.804583 8.387382 6.040895 4.837710 4.725718 25 C 10.205471 9.659040 7.320158 6.190958 5.956582 26 C 11.289888 10.874759 8.486790 7.335918 7.195348 27 C 12.582514 12.067859 9.693379 8.585902 8.363907 28 C 12.895334 12.180147 9.884493 8.852862 8.488325 29 C 11.965411 11.114253 8.908435 7.936700 7.474132 30 C 10.600765 9.810968 7.582506 6.567886 6.143262 31 C 14.292708 13.517301 11.244696 10.247857 9.844485 32 H 1.080122 3.133693 4.462259 4.879612 5.460933 33 H 3.147863 1.079564 2.879458 4.061535 4.428824 34 H 5.126862 5.450705 4.160453 2.760789 2.222188 35 H 7.509011 6.985572 6.339665 5.355440 3.795521 36 H 5.968715 4.908463 2.759572 2.182835 2.211311 37 H 9.279246 9.333672 7.032224 5.738463 5.863265 38 H 11.217926 10.984788 8.575642 7.390839 7.389207 39 H 13.433982 13.003536 10.601072 9.479400 9.313279 40 H 12.393769 11.396972 9.300589 8.416580 7.856914 41 H 9.925064 9.005143 6.882735 5.942479 5.413608 42 H 4.143625 2.666275 1.086811 2.174710 2.892601 43 H 3.900790 3.178351 1.093416 2.121670 3.553537 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759458 2.371653 1.345838 0.000000 20 C 2.442560 2.734663 2.355608 1.331782 0.000000 21 C 2.640667 3.723975 4.034370 3.615480 2.644893 22 C 3.105647 4.125748 4.617382 4.556160 3.865313 23 C 4.750396 5.575470 6.279809 6.589976 6.129371 24 C 4.831528 5.532015 5.924114 6.115318 5.739771 25 C 6.072886 6.588028 6.783599 7.001568 6.786413 26 C 7.186082 7.700996 8.006834 8.321057 8.112603 27 C 8.377320 8.780930 8.950103 9.267989 9.160104 28 C 8.614251 8.901188 8.841503 9.081821 9.078190 29 C 7.718752 7.966580 7.758156 7.896275 7.921137 30 C 6.409052 6.761139 6.653614 6.767114 6.689000 31 C 9.972564 10.183823 10.038338 10.283348 10.352310 32 H 5.621831 6.317654 7.038508 6.644168 5.774754 33 H 5.519318 6.145113 6.051995 4.955780 3.927667 34 H 1.082004 2.111287 3.399723 3.841132 3.429484 35 H 3.303435 2.191748 1.088082 2.158246 3.326452 36 H 3.480367 4.375904 4.345902 3.672897 2.713343 37 H 5.576493 6.345824 7.138270 7.554665 7.138180 38 H 7.280623 7.885857 8.374805 8.740742 8.453076 39 H 9.261293 9.674424 9.915057 10.283247 10.167940 40 H 8.182023 8.328588 7.933703 7.997187 8.113859 41 H 5.817749 6.132855 5.871369 5.859787 5.799008 42 H 4.297553 5.239020 5.254831 4.244336 2.943746 43 H 4.685360 5.886944 6.292714 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611258 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540729 1.475755 0.000000 26 C 6.092572 4.721806 3.032781 2.509038 1.399992 27 C 7.276746 5.973674 4.413965 3.780143 2.421841 28 C 7.447450 6.309038 5.213380 4.271899 2.796293 29 C 6.484770 5.518023 4.950558 3.764155 2.421229 30 C 5.125489 4.133100 3.767886 2.484989 1.399533 31 C 8.825626 7.727407 6.625285 5.707725 4.232133 32 H 6.319302 7.334491 9.050976 9.470186 10.900879 33 H 5.016724 6.466797 8.799947 8.614414 9.790490 34 H 2.972915 3.099919 4.335881 4.720434 6.054341 35 H 4.843400 5.226912 6.636024 6.188639 6.854018 36 H 1.085254 2.125797 4.475725 3.903581 4.937005 37 H 4.931703 3.482443 1.080043 2.209837 2.943459 38 H 6.288772 4.841728 2.741822 2.737996 2.161347 39 H 8.219632 6.866918 5.077289 4.655016 3.405061 40 H 6.945125 6.153840 5.890049 4.632145 3.404443 41 H 4.471611 3.735329 4.030229 2.674308 2.145395 42 H 2.759435 4.155589 6.491565 6.216423 7.363224 43 H 3.069487 4.100685 6.082480 6.126105 7.404701 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721128 2.454593 1.435841 2.455767 3.722769 32 H 11.926449 13.246252 13.629269 12.750264 11.375227 33 H 11.061290 12.185233 12.180854 11.044586 9.796903 34 H 7.023919 8.288240 8.698302 7.945542 6.616991 35 H 8.030723 8.851907 8.650691 7.577581 6.605674 36 H 6.242950 7.309336 7.307138 6.232008 4.945360 37 H 2.926784 4.257242 5.286569 5.303307 4.303153 38 H 1.084573 2.132054 3.385496 3.870150 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084154 2.148140 41 H 3.390162 3.870288 3.394531 2.146827 1.083420 42 H 8.608578 9.725893 9.766391 8.692745 7.427738 43 H 8.476847 9.696912 9.971572 9.082842 7.770738 31 32 33 34 35 31 C 0.000000 32 H 15.040169 0.000000 33 H 13.469723 4.162744 0.000000 34 H 10.087964 5.528127 6.065110 0.000000 35 H 9.758252 8.079788 7.050472 4.189703 0.000000 36 H 8.624449 6.893191 4.890318 3.982092 5.083988 37 H 6.627251 9.743393 9.777978 5.035185 7.434748 38 H 4.584659 11.783580 11.266736 6.958177 8.471022 39 H 2.673483 14.059859 13.158255 9.091993 9.804481 40 H 2.675253 13.221502 11.231829 8.530794 7.677411 41 H 4.599848 10.745034 8.923156 6.177813 5.855929 42 H 11.072879 5.192954 2.573867 4.775423 6.225495 43 H 11.332249 4.806734 3.537300 4.764084 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584417 2.284639 0.000000 39 H 8.301356 4.713436 2.456807 0.000000 40 H 6.560936 6.321027 4.954260 4.298536 0.000000 41 H 4.160451 4.771182 4.292827 4.954336 2.479759 42 H 2.499282 7.500278 8.826240 10.684119 8.967515 43 H 3.207742 6.965521 8.488118 10.552140 9.535262 41 42 43 41 H 0.000000 42 H 6.627385 0.000000 43 H 7.165582 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237909 0.0641719 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9903091073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9562255852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= 0.000075 -0.000054 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2134 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3425 2681. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001046 -0.000000313 0.000000315 2 9 -0.000000279 -0.000001973 0.000000051 3 9 -0.000001052 0.000000542 -0.000000128 4 8 0.000000780 0.000000193 -0.000000251 5 1 0.000000977 0.000000380 0.000000228 6 7 0.000000356 0.000001117 -0.000000230 7 7 0.000000832 0.000000700 0.000000194 8 7 0.000000319 0.000001113 -0.000000247 9 7 -0.000000005 0.000000078 0.000000097 10 7 -0.000000749 -0.000000827 -0.000000174 11 6 0.000000166 0.000001077 0.000000252 12 6 -0.000000441 0.000001586 0.000000123 13 6 0.000000056 0.000001145 -0.000000075 14 6 0.000000774 0.000001532 0.000000111 15 6 -0.000000767 -0.000000666 -0.000000285 16 6 0.000000036 -0.000000637 -0.000000200 17 6 -0.000000568 -0.000000876 -0.000000163 18 6 -0.000001211 -0.000001588 -0.000000070 19 6 -0.000001438 0.000000043 -0.000000260 20 6 -0.000000784 0.000000043 0.000000009 21 6 0.000000031 0.000000288 0.000000613 22 6 0.000000636 0.000000102 -0.000000119 23 6 0.000001068 -0.000000442 0.000000166 24 6 0.000000576 -0.000000230 -0.000000003 25 6 0.000000178 -0.000000370 0.000000124 26 6 0.000000728 -0.000000643 -0.000000031 27 6 0.000000359 -0.000000693 0.000000165 28 6 -0.000000254 -0.000000758 -0.000000236 29 6 -0.000000734 -0.000000262 -0.000000101 30 6 -0.000000523 -0.000000417 -0.000000190 31 6 -0.000000677 -0.000000588 0.000000392 32 1 0.000000973 0.000000648 0.000000057 33 1 -0.000000713 0.000001729 -0.000000168 34 1 0.000000503 -0.000000916 0.000000083 35 1 -0.000001475 -0.000001459 -0.000000110 36 1 -0.000000399 0.000000853 -0.000000118 37 1 0.000001519 -0.000000745 0.000000266 38 1 0.000001273 -0.000000713 0.000000141 39 1 0.000000753 -0.000000885 0.000000175 40 1 -0.000001289 -0.000000277 -0.000000129 41 1 -0.000000784 -0.000000104 -0.000000127 42 1 -0.000000395 0.000001555 -0.000000125 43 1 0.000000597 0.000001659 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 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 0.000000129 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= 6.55D-11 DEPred=-4.05D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.25217191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49132 0.50868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 0.00000 -0.00000 0.00000 3.24135 R3 2.53378 0.00000 -0.00000 0.00000 0.00000 2.53378 R4 2.55360 0.00000 0.00000 -0.00000 -0.00000 2.55360 R5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 -0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 -0.00000 -0.00000 -0.00000 -0.00000 2.49707 R11 2.53576 -0.00000 -0.00000 -0.00000 -0.00000 2.53576 R12 2.74477 -0.00000 -0.00000 -0.00000 -0.00000 2.74477 R13 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-0.00000 -0.00184 D109 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00102 D110 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 -3.13891 -0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00202 0.00000 0.00000 -0.00000 0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.962038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669572 5.269924 7.278492 2 9 0 -1.115095 8.032201 3.890003 3 9 0 3.891404 9.710675 3.949307 4 8 0 3.114491 5.648248 4.846608 5 1 0 3.310391 5.419889 3.916270 6 7 0 5.280772 7.424239 0.936308 7 7 0 4.419045 6.009503 2.463428 8 7 0 4.982847 7.078438 3.075643 9 7 0 2.048247 7.513491 8.466227 10 7 0 -0.476386 9.384221 15.405880 11 6 0 4.621261 6.267865 1.183417 12 6 0 5.485258 7.908085 2.148351 13 6 0 4.947658 7.189127 4.523461 14 6 0 3.542159 6.942825 5.040569 15 6 0 2.431923 8.037997 4.930421 16 6 0 1.069215 7.566259 4.581828 17 6 0 0.118709 8.445175 4.214008 18 6 0 0.358906 9.865676 4.401165 19 6 0 1.646225 10.254505 4.347285 20 6 0 2.669011 9.406419 4.438405 21 6 0 3.080894 7.565697 6.292467 22 6 0 2.302079 6.892507 7.351522 23 6 0 1.021386 5.485232 8.851886 24 6 0 1.322223 6.728947 9.333537 25 6 0 0.937315 7.281651 10.646632 26 6 0 0.398988 6.469723 11.652094 27 6 0 0.031704 7.005750 12.875771 28 6 0 0.204915 8.373576 13.114533 29 6 0 0.748794 9.193463 12.120328 30 6 0 1.110788 8.647280 10.898933 31 6 0 -0.171927 8.933119 14.382028 32 1 0 4.280360 5.596814 0.408730 33 1 0 5.976171 8.836688 2.397671 34 1 0 0.844813 6.509516 4.642413 35 1 0 -0.460536 10.489147 4.752906 36 1 0 3.714620 8.343864 6.705535 37 1 0 0.453320 4.697128 9.323782 38 1 0 0.273886 5.404864 11.488626 39 1 0 -0.383098 6.370470 13.650080 40 1 0 0.883680 10.252689 12.308044 41 1 0 1.533050 9.275191 10.123548 42 1 0 5.318213 8.173769 4.796091 43 1 0 5.597748 6.424153 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183281 0.000000 3 F 5.978318 5.280704 0.000000 4 O 2.853941 4.948507 4.232264 0.000000 5 H 3.744237 5.139045 4.330071 0.977780 0.000000 6 N 7.609543 7.071142 4.029429 4.810131 4.096339 7 N 5.593874 6.062436 4.023048 2.740787 1.920289 8 N 5.649112 6.225572 2.980471 2.944914 2.500910 9 N 2.566653 5.587273 5.350458 4.209234 5.165102 10 N 9.358794 11.612551 12.265285 11.762233 12.730544 11 C 6.845312 6.583637 4.476134 4.009146 3.147369 12 C 6.916481 6.827403 3.005519 4.243582 3.747893 13 C 4.692482 6.153781 2.793479 2.416451 2.485866 14 C 3.363552 4.919407 2.995633 1.377116 1.907118 15 C 3.709023 3.696464 2.427039 2.486730 2.941886 16 C 3.592434 2.338148 3.600465 2.816386 3.173758 17 C 4.677441 1.340821 3.988080 4.147010 4.407702 18 C 5.578333 2.407405 3.564652 5.057506 5.358302 19 C 5.782610 3.573882 2.344135 4.860323 5.131154 20 C 5.116206 4.063087 1.351308 3.806433 4.071414 21 C 2.869608 4.857549 3.278453 2.401718 3.209903 22 C 1.743036 4.995808 4.695007 2.912522 3.871208 23 C 1.715247 5.972595 7.080018 4.522159 5.440967 24 C 2.544133 6.105002 6.669432 4.951027 5.917198 25 C 3.990941 7.101249 7.712390 6.406901 7.375325 26 C 4.709809 8.061256 9.057244 7.373156 8.331951 27 C 6.084836 9.116620 10.094338 8.707115 9.671474 28 C 6.770322 9.324748 9.968922 9.178869 10.147724 29 C 6.299632 8.518266 8.769782 8.430425 9.386597 30 C 4.982607 7.379565 7.560419 7.045542 8.000743 31 C 8.201850 10.572786 11.223053 10.607316 11.575898 32 H 7.356406 6.867410 5.441583 4.588754 3.643485 33 H 7.422332 7.291112 2.741839 4.934841 4.592063 34 H 3.027495 2.593440 4.473201 2.436168 2.791710 35 H 6.177074 2.685076 4.493459 6.018630 6.373165 36 H 3.736256 5.599152 3.081593 3.328980 4.061161 37 H 2.447565 6.565713 8.114250 5.294483 6.158444 38 H 4.437496 8.159119 9.405730 7.228047 8.158502 39 H 6.783936 9.927551 11.114554 9.500308 10.454306 40 H 7.123340 8.932473 8.899925 9.047122 9.983323 41 H 4.914789 6.885839 6.623649 6.595587 7.520146 42 H 5.282728 6.498346 2.261616 3.352193 3.519842 43 H 4.706719 6.984703 3.837683 2.603983 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626934 6.153011 0.000000 10 N 15.695698 14.242929 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320973 2.200158 1.341864 7.203076 14.611033 13 C 3.610250 2.432011 1.452469 4.904814 12.355798 14 C 4.483245 2.877789 2.440268 3.780551 11.381951 15 C 4.944247 3.761581 3.296691 3.595029 10.954718 16 C 5.572001 4.258223 4.221739 4.006226 11.083952 17 C 6.199397 5.243083 5.179159 4.761566 11.246953 18 C 6.495430 5.925337 5.559365 4.991129 11.046867 19 C 5.731937 5.409020 4.778863 4.963916 11.294043 20 C 4.797397 4.301417 3.553935 4.493536 11.409624 21 C 5.792056 4.344414 3.768662 2.407138 9.950657 22 C 7.092977 5.399509 5.050172 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771761 24 C 9.309511 7.570093 7.258344 1.376535 6.867229 25 C 10.638437 8.983631 8.586472 2.458066 5.391642 26 C 11.814017 10.040132 9.743604 3.736210 4.832338 27 C 13.049085 11.342758 10.980056 4.875277 3.509521 28 C 13.227802 11.695887 11.193094 5.073892 2.595351 29 C 12.196363 10.810368 10.208177 4.226504 3.511739 30 C 10.869154 9.437170 8.868934 2.842951 4.834747 31 C 14.587530 13.102579 12.563673 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182880 33 H 2.148062 3.228302 2.130206 7.348932 14.530960 34 H 5.852321 4.215818 4.461140 4.132526 11.218811 35 H 7.544713 7.008511 6.639019 5.379338 10.710134 36 H 6.048348 4.892946 4.047940 2.562489 9.713027 37 H 10.054410 8.032046 8.076293 3.348298 7.734670 38 H 11.853193 9.949981 9.785369 4.090179 5.634100 39 H 13.958146 12.179165 11.879112 5.838687 3.489160 40 H 12.516026 11.288042 10.588497 4.859936 3.492937 41 H 10.093405 8.813122 8.148607 2.473000 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149494 43 H 4.155089 2.788912 2.084426 5.109001 12.443512 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615561 1.517726 0.000000 15 C 4.686854 4.132753 2.686097 1.563381 0.000000 16 C 5.084491 5.053720 3.897173 2.591248 1.483586 17 C 5.847917 5.775401 4.999216 3.828873 2.455606 18 C 6.439395 5.931848 5.313710 4.368638 2.813880 19 C 5.895269 5.007912 4.508552 3.878459 2.422866 20 C 4.925114 3.926908 3.180542 2.682217 1.473387 21 C 5.491766 4.803322 2.599230 1.472408 1.580950 22 C 6.619237 6.183609 3.883942 2.623135 2.681555 23 C 8.507470 8.410336 6.087211 4.796355 4.887138 24 C 8.804585 8.387379 6.040892 4.837710 4.725725 25 C 10.205472 9.659037 7.320153 6.190958 5.956592 26 C 11.289887 10.874749 8.486776 7.335913 7.195360 27 C 12.582514 12.067850 9.693365 8.585898 8.363921 28 C 12.895335 12.180142 9.884486 8.852861 8.488338 29 C 11.965415 11.114253 8.908435 7.936703 7.474142 30 C 10.600769 9.810968 7.582509 6.567889 6.143270 31 C 14.292710 13.517296 11.244688 10.247857 9.844499 32 H 1.080122 3.133693 4.462259 4.879612 5.460932 33 H 3.147863 1.079564 2.879458 4.061532 4.428817 34 H 5.126852 5.450694 4.160451 2.760789 2.222188 35 H 7.509003 6.985561 6.339664 5.355439 3.795520 36 H 5.968715 4.908461 2.759574 2.182834 2.211311 37 H 9.279251 9.333674 7.032227 5.738467 5.863267 38 H 11.217922 10.984773 8.575620 7.390830 7.389219 39 H 13.433980 13.003524 10.601053 9.479394 9.313294 40 H 12.393775 11.396976 9.300595 8.416585 7.856923 41 H 9.925069 9.005149 6.882746 5.942485 5.413612 42 H 4.143625 2.666275 1.086811 2.174709 2.892602 43 H 3.900789 3.178353 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734663 2.355608 1.331783 0.000000 21 C 2.640670 3.723978 4.034371 3.615481 2.644892 22 C 3.105656 4.125757 4.617387 4.556163 3.865313 23 C 4.750407 5.575482 6.279816 6.589979 6.129371 24 C 4.831547 5.532039 5.924132 6.115329 5.739774 25 C 6.072911 6.588061 6.783627 7.001585 6.786419 26 C 7.186117 7.701045 8.006877 8.321083 8.112614 27 C 8.377356 8.780982 8.950150 9.268018 9.160117 28 C 8.614281 8.901230 8.841542 9.081845 9.078201 29 C 7.718772 7.966607 7.758180 7.896290 7.921144 30 C 6.409068 6.761160 6.653631 6.767124 6.689004 31 C 9.972596 10.183869 10.038380 10.283375 10.352322 32 H 5.621825 6.317646 7.038503 6.644169 5.774757 33 H 5.519306 6.145097 6.051981 4.955768 3.927658 34 H 1.082004 2.111288 3.399723 3.841133 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326451 36 H 3.480369 4.375905 4.345900 3.672894 2.713337 37 H 5.576502 6.345834 7.138275 7.554667 7.138180 38 H 7.280662 7.885913 8.374854 8.740771 8.453086 39 H 9.261335 9.674485 9.915113 10.283281 10.167955 40 H 8.182038 8.328607 7.933719 7.997197 8.113864 41 H 5.817754 6.132858 5.871368 5.859785 5.799007 42 H 4.297553 5.239019 5.254831 4.244336 2.943746 43 H 4.685360 5.886942 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721803 3.032782 2.509037 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309038 5.213379 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707724 4.232133 32 H 6.319303 7.334492 9.050981 9.470189 10.900884 33 H 5.016721 6.466794 8.799946 8.614409 9.790483 34 H 2.972920 3.099931 4.335897 4.720456 6.054369 35 H 4.843401 5.226918 6.636031 6.188660 6.854052 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841722 2.741826 2.737994 2.161347 39 H 8.219627 6.866916 5.077291 4.655015 3.405061 40 H 6.945130 6.153843 5.890045 4.632145 3.404443 41 H 4.471618 3.735334 4.030225 2.674308 2.145395 42 H 2.759437 4.155590 6.491566 6.216419 7.363218 43 H 3.069489 4.100686 6.082482 6.126100 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926453 13.246256 13.629274 12.750270 11.375232 33 H 11.061277 12.185221 12.180846 11.044583 9.796902 34 H 7.023957 8.288279 8.698334 7.945565 6.617010 35 H 8.030776 8.851966 8.650739 7.577611 6.605693 36 H 6.242938 7.309325 7.307132 6.232008 4.945361 37 H 2.926788 4.257243 5.286565 5.303301 4.303146 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608562 9.725877 9.766382 8.692745 7.427740 43 H 8.476824 9.696890 9.971559 9.082840 7.770740 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.087998 5.528118 6.065099 0.000000 35 H 9.758305 8.079783 7.050458 4.189703 0.000000 36 H 8.624443 6.893192 4.890315 3.982096 5.083988 37 H 6.627247 9.743400 9.777978 5.035199 7.434752 38 H 4.584660 11.783581 11.266717 6.958221 8.471082 39 H 2.673483 14.059863 13.158238 9.092038 9.804550 40 H 2.675254 13.221508 11.231830 8.530811 7.677431 41 H 4.599849 10.745039 8.923160 6.177820 5.855927 42 H 11.072870 5.192954 2.573866 4.775422 6.225495 43 H 11.332234 4.806732 3.537303 4.764083 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584400 2.284652 0.000000 39 H 8.301342 4.713440 2.456808 0.000000 40 H 6.560941 6.321019 4.954261 4.298536 0.000000 41 H 4.160461 4.771174 4.292827 4.954337 2.479759 42 H 2.499284 7.500280 8.826216 10.684098 8.967521 43 H 3.207746 6.965526 8.488085 10.552110 9.535268 41 42 43 41 H 0.000000 42 H 6.627397 0.000000 43 H 7.165597 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237901 0.0641718 0.0618160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896318860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9555483709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-129276.chk" B after Tr= -0.000043 0.000029 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1812. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2350 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1812. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2354 1838. Error on total polarization charges = 0.00479 SCF Done: E(RwB97XD) = -1754.30300264 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 0.000001189 -0.000000269 0.000000218 2 9 -0.000000021 -0.000001856 0.000000112 3 9 -0.000000880 0.000000627 -0.000000266 4 8 0.000000832 0.000000290 -0.000000061 5 1 0.000001038 0.000000422 0.000000228 6 7 0.000000140 0.000001172 -0.000000163 7 7 0.000000783 0.000000836 0.000000135 8 7 0.000000277 0.000001092 -0.000000048 9 7 0.000000013 0.000000134 -0.000000115 10 7 -0.000000794 -0.000000810 -0.000000123 11 6 0.000000389 0.000000990 0.000000120 12 6 -0.000000330 0.000001511 -0.000000013 13 6 0.000000153 0.000001230 -0.000000120 14 6 0.000000560 0.000000763 0.000000091 15 6 -0.000000244 -0.000000278 -0.000000011 16 6 -0.000000055 -0.000000811 -0.000000120 17 6 -0.000001018 -0.000000962 -0.000000193 18 6 -0.000000868 -0.000001121 -0.000000082 19 6 -0.000001620 -0.000000553 -0.000000167 20 6 -0.000001257 0.000000461 -0.000000087 21 6 -0.000000034 0.000000360 0.000000267 22 6 0.000000506 0.000000104 0.000000080 23 6 0.000001103 -0.000000613 0.000000152 24 6 0.000000550 -0.000000222 -0.000000045 25 6 0.000000201 -0.000000390 0.000000088 26 6 0.000000576 -0.000000676 0.000000220 27 6 0.000000343 -0.000000550 0.000000108 28 6 -0.000000310 -0.000000630 -0.000000046 29 6 -0.000000771 -0.000000444 0.000000077 30 6 -0.000000438 -0.000000170 -0.000000039 31 6 -0.000000519 -0.000000771 -0.000000093 32 1 0.000000915 0.000000664 0.000000074 33 1 -0.000000680 0.000001708 -0.000000156 34 1 0.000000505 -0.000000982 0.000000111 35 1 -0.000001507 -0.000001533 -0.000000129 36 1 -0.000000399 0.000000830 -0.000000099 37 1 0.000001534 -0.000000733 0.000000253 38 1 0.000001189 -0.000000688 0.000000115 39 1 0.000000701 -0.000000848 0.000000067 40 1 -0.000001230 -0.000000352 -0.000000148 41 1 -0.000000729 -0.000000137 -0.000000103 42 1 -0.000000333 0.000001540 -0.000000094 43 1 0.000000541 0.000001669 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001856 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000083 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= -4.55D-11 DEPred=-2.96D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00176 0.00269 0.00393 0.00898 0.01031 Eigenvalues --- 0.01360 0.01559 0.01575 0.01627 0.01825 Eigenvalues --- 0.01862 0.01939 0.02069 0.02087 0.02111 Eigenvalues --- 0.02112 0.02151 0.02163 0.02195 0.02212 Eigenvalues --- 0.02213 0.02248 0.02290 0.02355 0.02392 Eigenvalues --- 0.02450 0.02520 0.02554 0.02619 0.02886 Eigenvalues --- 0.03139 0.03820 0.04623 0.05346 0.05480 Eigenvalues --- 0.05761 0.05989 0.06531 0.06640 0.07816 Eigenvalues --- 0.08129 0.08917 0.09273 0.10648 0.12206 Eigenvalues --- 0.12861 0.15080 0.15845 0.15968 0.15988 Eigenvalues --- 0.16000 0.16006 0.16021 0.16032 0.16143 Eigenvalues --- 0.16941 0.17434 0.19004 0.20463 0.21798 Eigenvalues --- 0.22031 0.22511 0.22847 0.22976 0.23769 Eigenvalues --- 0.23934 0.24440 0.24494 0.24669 0.24971 Eigenvalues --- 0.25024 0.25904 0.26263 0.27482 0.27900 Eigenvalues --- 0.29883 0.30463 0.31448 0.31907 0.33331 Eigenvalues --- 0.33674 0.34070 0.34365 0.34933 0.35022 Eigenvalues --- 0.35126 0.35249 0.35318 0.35407 0.35424 Eigenvalues --- 0.35462 0.35542 0.35683 0.35801 0.36006 Eigenvalues --- 0.36233 0.36690 0.37178 0.40682 0.42268 Eigenvalues --- 0.42548 0.45540 0.45815 0.46234 0.46654 Eigenvalues --- 0.47755 0.48172 0.48926 0.49940 0.50545 Eigenvalues --- 0.50562 0.51841 0.52490 0.54236 0.54347 Eigenvalues --- 0.56546 0.57610 0.57953 0.60390 0.61822 Eigenvalues --- 0.66365 0.68978 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.17734105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44922 0.55078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 -0.00000 0.00000 0.00000 3.29386 R2 3.24135 0.00000 -0.00000 -0.00000 -0.00000 3.24135 R3 2.53378 -0.00000 -0.00000 -0.00000 -0.00000 2.53378 R4 2.55360 0.00000 0.00000 0.00000 0.00000 2.55360 R5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 R6 2.60237 0.00000 -0.00000 0.00000 0.00000 2.60237 R7 2.55862 0.00000 -0.00000 0.00000 0.00000 2.55862 R8 2.49628 0.00000 -0.00000 0.00000 0.00000 2.49628 R9 2.56007 -0.00000 0.00000 -0.00000 -0.00000 2.56007 R10 2.49707 0.00000 0.00000 -0.00000 0.00000 2.49707 R11 2.53576 0.00000 0.00000 -0.00000 0.00000 2.53576 R12 2.74477 -0.00000 0.00000 0.00000 0.00000 2.74477 R13 2.45855 -0.00000 -0.00000 -0.00000 -0.00000 2.45855 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19116 -0.00000 0.00000 -0.00000 -0.00000 2.19116 R16 2.04113 0.00000 -0.00000 0.00000 0.00000 2.04113 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86809 0.00000 0.00000 -0.00000 0.00000 2.86809 R19 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R20 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R21 2.95436 -0.00000 0.00000 -0.00000 0.00000 2.95436 R22 2.78245 0.00000 -0.00000 0.00000 0.00000 2.78245 R23 2.80357 0.00000 0.00000 0.00000 0.00000 2.80357 R24 2.78430 0.00000 -0.00000 0.00000 0.00000 2.78430 R25 2.98756 0.00000 -0.00000 0.00000 -0.00000 2.98756 R26 2.54324 0.00000 -0.00000 0.00000 0.00000 2.54324 R27 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R28 2.74534 -0.00000 0.00000 -0.00000 0.00000 2.74534 R29 2.54327 -0.00000 -0.00000 -0.00000 -0.00000 2.54327 R30 2.05618 -0.00000 -0.00000 -0.00000 -0.00000 2.05618 R31 2.51670 -0.00000 -0.00000 -0.00000 -0.00000 2.51670 R32 2.79100 -0.00000 0.00000 -0.00000 0.00000 2.79100 R33 2.05083 0.00000 -0.00000 0.00000 0.00000 2.05083 R34 2.58369 0.00000 0.00000 0.00000 0.00000 2.58369 R35 2.04099 0.00000 -0.00000 0.00000 0.00000 2.04099 R36 2.78877 0.00000 0.00000 0.00000 0.00000 2.78877 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.64473 0.00000 0.00000 0.00000 0.00000 2.64473 R39 2.61821 0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04955 0.00000 -0.00000 0.00000 -0.00000 2.04955 R41 2.64424 -0.00000 0.00000 -0.00000 -0.00000 2.64424 R42 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R43 2.64323 -0.00000 -0.00000 0.00000 -0.00000 2.64323 R44 2.71335 -0.00000 -0.00000 0.00000 -0.00000 2.71335 R45 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R46 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R47 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 A1 1.55264 0.00000 -0.00000 0.00000 -0.00000 1.55264 A2 1.86643 0.00000 -0.00000 -0.00000 -0.00000 1.86643 A3 1.79340 -0.00000 0.00000 -0.00000 -0.00000 1.79340 A4 1.79240 -0.00000 0.00000 -0.00000 0.00000 1.79240 A5 1.90856 0.00000 -0.00000 0.00000 -0.00000 1.90856 A6 2.09498 -0.00000 0.00000 0.00000 0.00000 2.09498 A7 2.27942 -0.00000 0.00000 -0.00000 -0.00000 2.27942 A8 1.95057 -0.00000 0.00000 0.00000 0.00000 1.95057 A9 2.00239 0.00000 -0.00000 0.00000 -0.00000 2.00239 A10 2.15729 -0.00000 0.00000 -0.00000 0.00000 2.15729 A11 2.12350 -0.00000 -0.00000 0.00000 0.00000 2.12350 A12 1.92798 -0.00000 0.00000 -0.00000 0.00000 1.92798 A13 2.21099 -0.00000 0.00000 -0.00000 -0.00000 2.21099 A14 2.14419 0.00000 -0.00000 0.00000 -0.00000 2.14419 A15 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A16 1.88687 -0.00000 0.00000 -0.00000 -0.00000 1.88687 A17 1.90424 0.00000 0.00000 0.00000 0.00000 1.90424 A18 1.95768 0.00000 0.00000 -0.00000 -0.00000 1.95768 A19 1.87762 0.00000 -0.00000 0.00000 -0.00000 1.87762 A20 1.90892 -0.00000 -0.00000 0.00000 -0.00000 1.90892 A21 1.97377 0.00000 0.00000 -0.00000 0.00000 1.97377 A22 2.01315 -0.00000 0.00000 -0.00000 0.00000 2.01315 A23 2.00439 -0.00000 0.00000 -0.00000 0.00000 2.00440 A24 2.11759 0.00000 -0.00000 0.00000 -0.00000 2.11759 A25 2.10731 -0.00000 -0.00000 0.00000 -0.00000 2.10731 A26 2.03320 0.00000 -0.00000 0.00000 -0.00000 2.03320 A27 2.16502 -0.00000 0.00000 -0.00000 0.00000 2.16502 A28 1.94406 -0.00000 -0.00000 -0.00000 -0.00000 1.94406 A29 2.07658 0.00000 -0.00000 0.00000 -0.00000 2.07657 A30 2.09336 -0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.10050 -0.00000 0.00000 -0.00000 0.00000 2.10050 A32 2.08046 0.00000 -0.00000 -0.00000 -0.00000 2.08046 A33 2.10209 0.00000 -0.00000 0.00000 0.00000 2.10209 A34 2.11156 -0.00000 0.00000 -0.00000 0.00000 2.11156 A35 2.07651 0.00000 -0.00000 0.00000 0.00000 2.07651 A36 2.07897 -0.00000 0.00000 -0.00000 -0.00000 2.07897 A37 2.02137 0.00000 -0.00000 0.00000 -0.00000 2.02137 A38 2.06849 -0.00000 0.00000 0.00000 0.00000 2.06849 A39 2.17457 -0.00000 0.00000 -0.00000 0.00000 2.17457 A40 2.15061 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0.00000 2.12013 A59 2.08694 0.00000 0.00000 -0.00000 -0.00000 2.08694 A60 2.07612 -0.00000 -0.00000 0.00000 -0.00000 2.07612 A61 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10816 A62 2.10078 -0.00000 0.00000 -0.00000 0.00000 2.10078 A63 2.07418 0.00000 -0.00000 0.00000 -0.00000 2.07418 A64 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A65 2.10082 -0.00000 -0.00000 0.00000 -0.00000 2.10082 A66 2.09247 -0.00000 0.00000 -0.00000 0.00000 2.09247 A67 2.09421 0.00000 -0.00000 0.00000 -0.00000 2.09421 A68 2.09333 -0.00000 0.00000 -0.00000 0.00000 2.09333 A69 2.09564 -0.00000 0.00000 -0.00000 0.00000 2.09564 A70 2.09084 0.00000 0.00000 -0.00000 0.00000 2.09084 A71 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A72 2.10027 -0.00000 -0.00000 0.00000 -0.00000 2.10027 A73 2.10714 -0.00000 0.00000 -0.00000 0.00000 2.10714 A74 2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A75 2.09910 0.00000 -0.00000 0.00000 0.00000 2.09910 A76 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 A77 3.14170 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-0.00000 -0.00000 -3.12344 D19 0.01195 0.00000 -0.00000 -0.00000 -0.00000 0.01195 D20 -0.85131 0.00000 0.00000 0.00000 0.00000 -0.85130 D21 -2.99943 0.00000 0.00000 0.00000 0.00000 -2.99943 D22 1.20930 0.00000 0.00000 0.00000 0.00000 1.20931 D23 2.26473 -0.00000 0.00000 0.00000 0.00000 2.26473 D24 0.11661 0.00000 0.00000 0.00000 0.00000 0.11661 D25 -1.95785 -0.00000 0.00000 0.00000 0.00000 -1.95784 D26 -0.00555 -0.00000 -0.00000 0.00000 -0.00000 -0.00555 D27 -3.13427 -0.00000 -0.00000 0.00000 -0.00000 -3.13428 D28 -0.00263 0.00000 0.00000 -0.00000 0.00000 -0.00263 D29 -3.13412 0.00000 0.00000 -0.00000 0.00000 -3.13412 D30 1.16318 -0.00000 -0.00000 0.00000 0.00000 1.16318 D31 -1.34205 0.00000 -0.00000 0.00000 0.00000 -1.34205 D32 -2.64665 0.00000 -0.00000 0.00000 0.00000 -2.64665 D33 -3.01364 -0.00000 -0.00000 0.00000 0.00000 -3.01364 D34 0.76431 0.00000 -0.00000 0.00000 0.00000 0.76431 D35 -0.54029 -0.00000 -0.00000 0.00000 0.00000 -0.54029 D36 -0.91367 -0.00000 -0.00000 0.00000 0.00000 -0.91367 D37 2.86428 0.00000 -0.00000 0.00000 0.00000 2.86428 D38 1.55968 0.00000 -0.00000 0.00000 0.00000 1.55968 D39 -0.03916 -0.00000 0.00000 -0.00000 0.00000 -0.03916 D40 -2.58644 0.00000 0.00000 -0.00000 0.00000 -2.58644 D41 2.45280 -0.00000 0.00000 -0.00000 0.00000 2.45280 D42 -0.09448 0.00000 0.00000 -0.00000 0.00000 -0.09448 D43 0.07567 -0.00000 -0.00000 0.00000 -0.00000 0.07567 D44 2.66493 0.00000 -0.00000 0.00000 -0.00000 2.66493 D45 -2.38682 -0.00000 -0.00000 0.00000 -0.00000 -2.38682 D46 0.20244 -0.00000 -0.00000 0.00000 -0.00000 0.20244 D47 -2.91673 0.00000 -0.00000 0.00000 -0.00000 -2.91673 D48 0.24200 0.00000 -0.00000 0.00000 -0.00000 0.24200 D49 -0.29674 -0.00000 -0.00000 -0.00000 -0.00000 -0.29674 D50 2.86199 -0.00000 -0.00000 -0.00000 -0.00000 2.86199 D51 2.25249 -0.00000 -0.00000 -0.00000 -0.00000 2.25249 D52 -0.87196 -0.00000 0.00000 -0.00000 -0.00000 -0.87196 D53 0.09778 0.00000 0.00000 -0.00000 0.00000 0.09778 D54 3.10834 0.00000 0.00000 0.00000 0.00000 3.10834 D55 -2.47552 0.00000 0.00000 -0.00000 0.00000 -2.47552 D56 0.53504 0.00000 0.00000 0.00000 0.00000 0.53504 D57 1.26486 0.00000 0.00000 -0.00000 0.00000 1.26487 D58 -2.00776 0.00000 0.00000 -0.00000 0.00000 -2.00776 D59 -0.21183 -0.00000 0.00000 -0.00000 -0.00000 -0.21183 D60 -2.55727 -0.00000 0.00000 -0.00000 0.00000 -2.55727 D61 2.28633 -0.00000 0.00000 -0.00000 -0.00000 2.28633 D62 -0.05911 -0.00000 0.00000 -0.00000 0.00000 -0.05911 D63 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D64 -0.19985 0.00000 0.00000 -0.00000 0.00000 -0.19985 D65 -0.02311 0.00000 -0.00000 0.00000 -0.00000 -0.02311 D66 2.92439 0.00000 0.00000 -0.00000 -0.00000 2.92439 D67 -2.82559 0.00000 -0.00000 0.00000 0.00000 -2.82559 D68 0.51323 -0.00000 0.00000 0.00000 0.00000 0.51323 D69 0.50617 0.00000 -0.00000 0.00000 0.00000 0.50617 D70 -2.43821 0.00000 -0.00000 0.00000 0.00000 -2.43821 D71 -0.27164 -0.00000 0.00000 -0.00000 -0.00000 -0.27164 D72 2.65925 -0.00000 -0.00000 -0.00000 -0.00000 2.65925 D73 2.74619 -0.00000 -0.00000 0.00000 -0.00000 2.74619 D74 -0.25979 -0.00000 -0.00000 0.00000 -0.00000 -0.25979 D75 -0.08778 -0.00000 0.00001 -0.00000 0.00001 -0.08777 D76 3.03934 0.00000 0.00001 -0.00000 0.00001 3.03934 D77 1.24047 -0.00000 0.00001 -0.00000 0.00001 1.24047 D78 -1.91560 0.00000 0.00001 -0.00000 0.00001 -1.91560 D79 -2.70081 -0.00000 0.00001 -0.00000 0.00001 -2.70081 D80 0.42630 0.00000 0.00001 -0.00000 0.00001 0.42631 D81 0.00953 0.00000 -0.00000 -0.00000 -0.00000 0.00953 D82 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D83 -3.11980 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D84 0.01077 -0.00000 -0.00000 -0.00000 -0.00000 0.01077 D85 -2.95314 -0.00000 -0.00002 -0.00000 -0.00002 -2.95316 D86 0.18918 -0.00000 -0.00002 -0.00000 -0.00002 0.18916 D87 0.19993 -0.00000 -0.00002 -0.00000 -0.00002 0.19991 D88 -2.94094 -0.00000 -0.00002 -0.00000 -0.00002 -2.94096 D89 -3.13175 0.00000 -0.00000 0.00000 0.00000 -3.13175 D90 0.02304 0.00000 -0.00000 0.00000 -0.00000 0.02304 D91 0.00912 0.00000 -0.00000 0.00000 -0.00000 0.00912 D92 -3.11927 -0.00000 -0.00000 0.00000 -0.00000 -3.11927 D93 3.13366 -0.00000 0.00000 -0.00000 0.00000 3.13366 D94 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D95 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00723 D96 3.13502 -0.00000 0.00000 -0.00000 0.00000 3.13502 D97 -0.00476 -0.00000 0.00000 -0.00000 0.00000 -0.00476 D98 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D99 3.12383 0.00000 0.00000 -0.00000 0.00000 3.12383 D100 -0.01138 0.00000 0.00000 -0.00000 0.00000 -0.01137 D101 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D102 -3.13956 0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D104 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D105 0.00346 0.00000 -0.00000 0.00000 0.00000 0.00346 D106 -3.13979 0.00000 -0.00000 0.00000 0.00000 -3.13979 D107 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00202 0.00000 -0.00000 0.00000 -0.00000 0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.291598D-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) 1.7152 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3408 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3513 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9778 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3771 -DE/DX = 0.0 ! ! R7 R(6,11) 1.354 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3547 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3214 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3419 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4525 -DE/DX = 0.0 ! ! R13 R(9,22) 1.301 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3765 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1595 -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) 1.0868 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0934 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5634 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4724 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4836 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4734 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5809 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3458 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4528 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3458 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0881 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3318 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4769 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0853 -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) 1.4 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3995 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0846 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3993 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3987 -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) 1.0842 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0834 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9597 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9383 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7544 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.6969 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3523 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0337 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.601 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7593 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7288 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6036 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6676 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4653 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.6806 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.853 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.4684 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1094 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.105 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.1668 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5795 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3733 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.0889 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.3449 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.8434 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.329 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7401 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4938 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0465 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.3865 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.979 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9409 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3499 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2018 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4409 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9834 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9752 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.1161 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.8162 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.5158 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.5938 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.221 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.3948 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.7742 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.3871 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.5949 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.3601 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.5124 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.6961 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.2123 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1688 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8463 -DE/DX = 0.0 ! ! A51 A(9,22,21) 119.9804 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7435 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.5276 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.7253 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3647 -DE/DX = 0.0 ! ! A56 A(9,24,25) 118.9947 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.6376 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4744 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5726 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.9529 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7884 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3656 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8417 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7409 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.3681 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.8899 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9893 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9391 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0713 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7963 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.8673 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3364 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7302 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0002 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2696 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9598 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0064 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.529 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7414 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5825 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.7817 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.2415 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 97.586 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 167.6928 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.486 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5524 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4572 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.1707 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0021 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.8195 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3092 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7284 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3036 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.3412 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.96 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.6848 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.776 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.8544 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.2882 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.7596 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.6813 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.1761 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3178 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.5808 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1507 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.5717 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 66.6454 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -76.894 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -151.642 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.6689 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.7917 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -30.9563 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3493 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 164.1113 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 89.3633 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2439 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.1922 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.5353 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -5.4131 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.3354 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.6891 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.7546 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5991 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -167.1165 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 13.8655 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -17.0019 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 163.9801 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 129.0581 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -49.9599 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.6024 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 178.0948 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -141.8367 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.6557 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 72.4715 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -115.0361 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.1368 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.5208 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.9971 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.3869 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6701 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.4505 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3241 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.5552 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -161.8941 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.4057 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.0012 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.699 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.5637 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.3638 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.3451 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.8846 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.0288 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 174.1416 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.0739 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -109.7557 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.7448 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.4256 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.5462 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.9151 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.7518 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.6172 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.2034 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.838 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4538 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.5047 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4363 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.32 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5225 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7212 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5454 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.4171 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.4142 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6232 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2725 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9067 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 178.9825 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6517 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0918 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8834 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5441 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2475 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1983 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.8968 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9897 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.1054 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0581 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) -179.9798 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8463 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.1158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669572 5.269924 7.278492 2 9 0 -1.115095 8.032201 3.890003 3 9 0 3.891404 9.710675 3.949307 4 8 0 3.114491 5.648248 4.846608 5 1 0 3.310391 5.419889 3.916270 6 7 0 5.280772 7.424239 0.936308 7 7 0 4.419045 6.009503 2.463428 8 7 0 4.982847 7.078438 3.075643 9 7 0 2.048247 7.513491 8.466227 10 7 0 -0.476386 9.384221 15.405880 11 6 0 4.621261 6.267865 1.183417 12 6 0 5.485258 7.908085 2.148351 13 6 0 4.947658 7.189127 4.523461 14 6 0 3.542159 6.942825 5.040569 15 6 0 2.431923 8.037997 4.930421 16 6 0 1.069215 7.566259 4.581828 17 6 0 0.118709 8.445175 4.214008 18 6 0 0.358906 9.865676 4.401165 19 6 0 1.646225 10.254505 4.347285 20 6 0 2.669011 9.406419 4.438405 21 6 0 3.080894 7.565697 6.292467 22 6 0 2.302079 6.892507 7.351522 23 6 0 1.021386 5.485232 8.851886 24 6 0 1.322223 6.728947 9.333537 25 6 0 0.937315 7.281651 10.646632 26 6 0 0.398988 6.469723 11.652094 27 6 0 0.031704 7.005750 12.875771 28 6 0 0.204915 8.373576 13.114533 29 6 0 0.748794 9.193463 12.120328 30 6 0 1.110788 8.647280 10.898933 31 6 0 -0.171927 8.933119 14.382028 32 1 0 4.280360 5.596814 0.408730 33 1 0 5.976171 8.836688 2.397671 34 1 0 0.844813 6.509516 4.642413 35 1 0 -0.460536 10.489147 4.752906 36 1 0 3.714620 8.343864 6.705535 37 1 0 0.453320 4.697128 9.323782 38 1 0 0.273886 5.404864 11.488626 39 1 0 -0.383098 6.370470 13.650080 40 1 0 0.883680 10.252689 12.308044 41 1 0 1.533050 9.275191 10.123548 42 1 0 5.318213 8.173769 4.796091 43 1 0 5.597748 6.424153 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183281 0.000000 3 F 5.978318 5.280704 0.000000 4 O 2.853941 4.948507 4.232264 0.000000 5 H 3.744237 5.139045 4.330071 0.977780 0.000000 6 N 7.609543 7.071142 4.029429 4.810131 4.096339 7 N 5.593874 6.062436 4.023048 2.740787 1.920289 8 N 5.649112 6.225572 2.980471 2.944914 2.500910 9 N 2.566653 5.587273 5.350458 4.209234 5.165102 10 N 9.358794 11.612551 12.265285 11.762233 12.730544 11 C 6.845312 6.583637 4.476134 4.009146 3.147369 12 C 6.916481 6.827403 3.005519 4.243582 3.747893 13 C 4.692482 6.153781 2.793479 2.416451 2.485866 14 C 3.363552 4.919407 2.995633 1.377116 1.907118 15 C 3.709023 3.696464 2.427039 2.486730 2.941886 16 C 3.592434 2.338148 3.600465 2.816386 3.173758 17 C 4.677441 1.340821 3.988080 4.147010 4.407702 18 C 5.578333 2.407405 3.564652 5.057506 5.358302 19 C 5.782610 3.573882 2.344135 4.860323 5.131154 20 C 5.116206 4.063087 1.351308 3.806433 4.071414 21 C 2.869608 4.857549 3.278453 2.401718 3.209903 22 C 1.743036 4.995808 4.695007 2.912522 3.871208 23 C 1.715247 5.972595 7.080018 4.522159 5.440967 24 C 2.544133 6.105002 6.669432 4.951027 5.917198 25 C 3.990941 7.101249 7.712390 6.406901 7.375325 26 C 4.709809 8.061256 9.057244 7.373156 8.331951 27 C 6.084836 9.116620 10.094338 8.707115 9.671474 28 C 6.770322 9.324748 9.968922 9.178869 10.147724 29 C 6.299632 8.518266 8.769782 8.430425 9.386597 30 C 4.982607 7.379565 7.560419 7.045542 8.000743 31 C 8.201850 10.572786 11.223053 10.607316 11.575898 32 H 7.356406 6.867410 5.441583 4.588754 3.643485 33 H 7.422332 7.291112 2.741839 4.934841 4.592063 34 H 3.027495 2.593440 4.473201 2.436168 2.791710 35 H 6.177074 2.685076 4.493459 6.018630 6.373165 36 H 3.736256 5.599152 3.081593 3.328980 4.061161 37 H 2.447565 6.565713 8.114250 5.294483 6.158444 38 H 4.437496 8.159119 9.405730 7.228047 8.158502 39 H 6.783936 9.927551 11.114554 9.500308 10.454306 40 H 7.123340 8.932473 8.899925 9.047122 9.983323 41 H 4.914789 6.885839 6.623649 6.595587 7.520146 42 H 5.282728 6.498346 2.261616 3.352193 3.519842 43 H 4.706719 6.984703 3.837683 2.603983 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253030 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626934 6.153011 0.000000 10 N 15.695698 14.242929 13.680447 7.617887 0.000000 11 C 1.353964 1.321390 2.090046 7.823765 15.426476 12 C 1.320973 2.200158 1.341864 7.203076 14.611033 13 C 3.610250 2.432011 1.452469 4.904814 12.355798 14 C 4.483245 2.877789 2.440268 3.780551 11.381951 15 C 4.944247 3.761581 3.296691 3.595029 10.954718 16 C 5.572001 4.258223 4.221739 4.006226 11.083952 17 C 6.199397 5.243083 5.179159 4.761566 11.246953 18 C 6.495430 5.925337 5.559365 4.991129 11.046867 19 C 5.731937 5.409020 4.778863 4.963916 11.294043 20 C 4.797397 4.301417 3.553935 4.493536 11.409624 21 C 5.792056 4.344414 3.768662 2.407138 9.950657 22 C 7.092977 5.399509 5.050172 1.301007 8.877004 23 C 9.195569 7.254747 7.183069 2.305865 7.771761 24 C 9.309511 7.570093 7.258344 1.376535 6.867229 25 C 10.638437 8.983631 8.586472 2.458066 5.391642 26 C 11.814017 10.040132 9.743604 3.736210 4.832338 27 C 13.049085 11.342758 10.980056 4.875277 3.509521 28 C 13.227802 11.695887 11.193094 5.073892 2.595351 29 C 12.196363 10.810368 10.208177 4.226504 3.511739 30 C 10.869154 9.437170 8.868934 2.842951 4.834747 31 C 14.587530 13.102579 12.563673 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182880 33 H 2.148062 3.228302 2.130206 7.348932 14.530960 34 H 5.852321 4.215818 4.461140 4.132526 11.218811 35 H 7.544713 7.008511 6.639019 5.379338 10.710134 36 H 6.048348 4.892946 4.047940 2.562489 9.713027 37 H 10.054410 8.032046 8.076293 3.348298 7.734670 38 H 11.853193 9.949981 9.785369 4.090179 5.634100 39 H 13.958146 12.179165 11.879112 5.838687 3.489160 40 H 12.516026 11.288042 10.588497 4.859936 3.492937 41 H 10.093405 8.813122 8.148607 2.473000 5.652677 42 H 3.932063 3.306639 2.066921 4.959691 12.149494 43 H 4.155089 2.788912 2.084426 5.109001 12.443512 11 12 13 14 15 11 C 0.000000 12 C 2.089954 0.000000 13 C 3.480108 2.539106 0.000000 14 C 4.061730 3.615561 1.517726 0.000000 15 C 4.686854 4.132753 2.686097 1.563381 0.000000 16 C 5.084491 5.053720 3.897173 2.591248 1.483586 17 C 5.847917 5.775401 4.999216 3.828873 2.455606 18 C 6.439395 5.931848 5.313710 4.368638 2.813880 19 C 5.895269 5.007912 4.508552 3.878459 2.422866 20 C 4.925114 3.926908 3.180542 2.682217 1.473387 21 C 5.491766 4.803322 2.599230 1.472408 1.580950 22 C 6.619237 6.183609 3.883942 2.623135 2.681555 23 C 8.507470 8.410336 6.087211 4.796355 4.887138 24 C 8.804585 8.387379 6.040892 4.837710 4.725725 25 C 10.205472 9.659037 7.320153 6.190958 5.956592 26 C 11.289887 10.874749 8.486776 7.335913 7.195360 27 C 12.582514 12.067850 9.693365 8.585898 8.363921 28 C 12.895335 12.180142 9.884486 8.852861 8.488338 29 C 11.965415 11.114253 8.908435 7.936703 7.474142 30 C 10.600769 9.810968 7.582509 6.567889 6.143270 31 C 14.292710 13.517296 11.244688 10.247857 9.844499 32 H 1.080122 3.133693 4.462259 4.879612 5.460932 33 H 3.147863 1.079564 2.879458 4.061532 4.428817 34 H 5.126852 5.450694 4.160451 2.760789 2.222188 35 H 7.509003 6.985561 6.339664 5.355439 3.795520 36 H 5.968715 4.908461 2.759574 2.182834 2.211311 37 H 9.279251 9.333674 7.032227 5.738467 5.863267 38 H 11.217922 10.984773 8.575620 7.390830 7.389219 39 H 13.433980 13.003524 10.601053 9.479394 9.313294 40 H 12.393775 11.396976 9.300595 8.416585 7.856923 41 H 9.925069 9.005149 6.882746 5.942485 5.413612 42 H 4.143625 2.666275 1.086811 2.174709 2.892602 43 H 3.900789 3.178353 1.093416 2.121670 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.413399 1.452771 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442560 2.734663 2.355608 1.331783 0.000000 21 C 2.640670 3.723978 4.034371 3.615481 2.644892 22 C 3.105656 4.125757 4.617387 4.556163 3.865313 23 C 4.750407 5.575482 6.279816 6.589979 6.129371 24 C 4.831547 5.532039 5.924132 6.115329 5.739774 25 C 6.072911 6.588061 6.783627 7.001585 6.786419 26 C 7.186117 7.701045 8.006877 8.321083 8.112614 27 C 8.377356 8.780982 8.950150 9.268018 9.160117 28 C 8.614281 8.901230 8.841542 9.081845 9.078201 29 C 7.718772 7.966607 7.758180 7.896290 7.921144 30 C 6.409068 6.761160 6.653631 6.767124 6.689004 31 C 9.972596 10.183869 10.038380 10.283375 10.352322 32 H 5.621825 6.317646 7.038503 6.644169 5.774757 33 H 5.519306 6.145097 6.051981 4.955768 3.927658 34 H 1.082004 2.111288 3.399723 3.841133 3.429484 35 H 3.303435 2.191747 1.088083 2.158246 3.326451 36 H 3.480369 4.375905 4.345900 3.672894 2.713337 37 H 5.576502 6.345834 7.138275 7.554667 7.138180 38 H 7.280662 7.885913 8.374854 8.740771 8.453086 39 H 9.261335 9.674485 9.915113 10.283281 10.167955 40 H 8.182038 8.328607 7.933719 7.997197 8.113864 41 H 5.817754 6.132858 5.871368 5.859785 5.799007 42 H 4.297553 5.239019 5.254831 4.244336 2.943746 43 H 4.685360 5.886942 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611257 2.217037 1.367230 0.000000 25 C 4.861518 3.587724 2.540728 1.475755 0.000000 26 C 6.092568 4.721803 3.032782 2.509037 1.399992 27 C 7.276743 5.973672 4.413965 3.780143 2.421841 28 C 7.447450 6.309038 5.213379 4.271898 2.796292 29 C 6.484772 5.518026 4.950555 3.764155 2.421228 30 C 5.125492 4.133102 3.767883 2.484989 1.399533 31 C 8.825626 7.727407 6.625284 5.707724 4.232133 32 H 6.319303 7.334492 9.050981 9.470189 10.900884 33 H 5.016721 6.466794 8.799946 8.614409 9.790483 34 H 2.972920 3.099931 4.335897 4.720456 6.054369 35 H 4.843401 5.226918 6.636031 6.188660 6.854052 36 H 1.085254 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209837 2.943457 38 H 6.288764 4.841722 2.741826 2.737994 2.161347 39 H 8.219627 6.866916 5.077291 4.655015 3.405061 40 H 6.945130 6.153843 5.890045 4.632145 3.404443 41 H 4.471618 3.735334 4.030225 2.674308 2.145395 42 H 2.759437 4.155590 6.491566 6.216419 7.363218 43 H 3.069489 4.100686 6.082482 6.126100 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385498 0.000000 28 C 2.408536 1.399271 0.000000 29 C 2.785743 2.423015 1.398736 0.000000 30 C 2.411569 2.786921 2.409233 1.386059 0.000000 31 C 3.721129 2.454593 1.435841 2.455767 3.722769 32 H 11.926453 13.246256 13.629274 12.750270 11.375232 33 H 11.061277 12.185221 12.180846 11.044583 9.796902 34 H 7.023957 8.288279 8.698334 7.945565 6.617010 35 H 8.030776 8.851966 8.650739 7.577611 6.605693 36 H 6.242938 7.309325 7.307132 6.232008 4.945361 37 H 2.926788 4.257243 5.286565 5.303301 4.303146 38 H 1.084573 2.132055 3.385496 3.870151 3.400206 39 H 2.147895 1.084064 2.155227 3.404498 3.870964 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394532 2.146827 1.083420 42 H 8.608562 9.725877 9.766382 8.692745 7.427740 43 H 8.476824 9.696890 9.971559 9.082840 7.770740 31 32 33 34 35 31 C 0.000000 32 H 15.040175 0.000000 33 H 13.469715 4.162744 0.000000 34 H 10.087998 5.528118 6.065099 0.000000 35 H 9.758305 8.079783 7.050458 4.189703 0.000000 36 H 8.624443 6.893192 4.890315 3.982096 5.083988 37 H 6.627247 9.743400 9.777978 5.035199 7.434752 38 H 4.584660 11.783581 11.266717 6.958221 8.471082 39 H 2.673483 14.059863 13.158238 9.092038 9.804550 40 H 2.675254 13.221508 11.231830 8.530811 7.677431 41 H 4.599849 10.745039 8.923160 6.177820 5.855927 42 H 11.072870 5.192954 2.573866 4.775422 6.225495 43 H 11.332234 4.806732 3.537303 4.764083 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584400 2.284652 0.000000 39 H 8.301342 4.713440 2.456808 0.000000 40 H 6.560941 6.321019 4.954261 4.298536 0.000000 41 H 4.160461 4.771174 4.292827 4.954337 2.479759 42 H 2.499284 7.500280 8.826216 10.684098 8.967521 43 H 3.207746 6.965526 8.488085 10.552110 9.535268 41 42 43 41 H 0.000000 42 H 6.627397 0.000000 43 H 7.165597 1.779076 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237901 0.0641718 0.0618160 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09727 -24.85812 -24.84548 -19.30860 -14.56641 Alpha occ. eigenvalues -- -14.50365 -14.47102 -14.46098 -14.45834 -10.41807 Alpha occ. eigenvalues -- -10.41106 -10.40023 -10.39341 -10.38584 -10.37976 Alpha occ. eigenvalues -- -10.36692 -10.36599 -10.36286 -10.35649 -10.35369 Alpha occ. eigenvalues -- -10.34692 -10.34682 -10.34148 -10.33990 -10.33253 Alpha occ. eigenvalues -- -10.33098 -10.32888 -10.32608 -10.32053 -10.29582 Alpha occ. eigenvalues -- -8.11594 -6.06514 -6.06132 -6.05824 -1.34376 Alpha occ. eigenvalues -- -1.33490 -1.21153 -1.17864 -1.09119 -1.03005 Alpha occ. eigenvalues -- -1.01452 -1.01312 -0.98489 -0.96802 -0.95418 Alpha occ. eigenvalues -- -0.91807 -0.91097 -0.87120 -0.86892 -0.86086 Alpha occ. eigenvalues -- -0.85436 -0.82303 -0.76348 -0.74888 -0.74469 Alpha occ. eigenvalues -- -0.72672 -0.72386 -0.71845 -0.70943 -0.68094 Alpha occ. eigenvalues -- -0.66735 -0.65748 -0.65666 -0.64708 -0.63521 Alpha occ. eigenvalues -- -0.63196 -0.61452 -0.60613 -0.59110 -0.58602 Alpha occ. eigenvalues -- -0.57802 -0.56936 -0.56315 -0.56013 -0.55628 Alpha occ. eigenvalues -- -0.54619 -0.53863 -0.53504 -0.52957 -0.52931 Alpha occ. eigenvalues -- -0.52609 -0.51581 -0.50880 -0.49854 -0.49789 Alpha occ. eigenvalues -- -0.49449 -0.47803 -0.46958 -0.46862 -0.46022 Alpha occ. eigenvalues -- -0.45909 -0.45190 -0.44541 -0.43977 -0.42025 Alpha occ. eigenvalues -- -0.41813 -0.41303 -0.39052 -0.38309 -0.38206 Alpha occ. eigenvalues -- -0.37772 -0.37064 -0.36698 -0.35681 -0.35181 Alpha occ. eigenvalues -- -0.33069 -0.31082 -0.29402 Alpha virt. eigenvalues -- -0.03582 -0.00220 0.03179 0.05032 0.06029 Alpha virt. eigenvalues -- 0.08048 0.09300 0.10806 0.11097 0.11254 Alpha virt. eigenvalues -- 0.12808 0.14482 0.15865 0.17067 0.18049 Alpha virt. eigenvalues -- 0.18245 0.18795 0.19810 0.20331 0.20775 Alpha virt. eigenvalues -- 0.21032 0.21998 0.22636 0.23429 0.23679 Alpha virt. eigenvalues -- 0.24063 0.24916 0.25561 0.25988 0.26690 Alpha virt. eigenvalues -- 0.27238 0.27629 0.28025 0.28778 0.30570 Alpha virt. eigenvalues -- 0.30697 0.31711 0.32022 0.32393 0.32944 Alpha virt. eigenvalues -- 0.34401 0.35296 0.36905 0.37395 0.37853 Alpha virt. eigenvalues -- 0.39620 0.40083 0.40458 0.42177 0.42840 Alpha virt. eigenvalues -- 0.43256 0.44409 0.45601 0.46972 0.47502 Alpha virt. eigenvalues -- 0.48404 0.49568 0.50863 0.52735 0.54084 Alpha virt. eigenvalues -- 0.55133 0.55859 0.56911 0.57553 0.57707 Alpha virt. eigenvalues -- 0.58309 0.58791 0.59390 0.60170 0.60623 Alpha virt. eigenvalues -- 0.61422 0.61826 0.62040 0.62603 0.62740 Alpha virt. eigenvalues -- 0.63269 0.63648 0.63902 0.64918 0.65314 Alpha virt. eigenvalues -- 0.65836 0.66092 0.66530 0.66972 0.67684 Alpha virt. eigenvalues -- 0.67931 0.68086 0.68343 0.69554 0.70299 Alpha virt. eigenvalues -- 0.70924 0.71048 0.72334 0.72667 0.73277 Alpha virt. eigenvalues -- 0.73833 0.74158 0.74299 0.74721 0.75649 Alpha virt. eigenvalues -- 0.75978 0.76659 0.77461 0.78715 0.79054 Alpha virt. eigenvalues -- 0.79731 0.80715 0.81391 0.82128 0.83431 Alpha virt. eigenvalues -- 0.83741 0.84316 0.85390 0.85904 0.85998 Alpha virt. eigenvalues -- 0.86461 0.87287 0.87526 0.87696 0.89381 Alpha virt. eigenvalues -- 0.89837 0.90497 0.90686 0.91263 0.91721 Alpha virt. eigenvalues -- 0.92180 0.92470 0.93047 0.93441 0.94079 Alpha virt. eigenvalues -- 0.94332 0.95223 0.95679 0.96178 0.96711 Alpha virt. eigenvalues -- 0.97174 0.98617 0.98910 0.99223 1.00512 Alpha virt. eigenvalues -- 1.01185 1.01709 1.02619 1.03764 1.04621 Alpha virt. eigenvalues -- 1.06104 1.06859 1.07451 1.08047 1.08277 Alpha virt. eigenvalues -- 1.09352 1.10565 1.11078 1.11980 1.12840 Alpha virt. eigenvalues -- 1.15312 1.17621 1.18760 1.18840 1.19153 Alpha virt. eigenvalues -- 1.21748 1.22617 1.23137 1.25011 1.26215 Alpha virt. eigenvalues -- 1.27211 1.27616 1.28496 1.28837 1.30242 Alpha virt. eigenvalues -- 1.30946 1.31459 1.32428 1.33184 1.35268 Alpha virt. eigenvalues -- 1.36606 1.37331 1.39213 1.39663 1.39971 Alpha virt. eigenvalues -- 1.41204 1.42497 1.42631 1.43016 1.44015 Alpha virt. eigenvalues -- 1.45139 1.45297 1.45799 1.45940 1.47528 Alpha virt. eigenvalues -- 1.47959 1.49119 1.49498 1.50188 1.50893 Alpha virt. eigenvalues -- 1.51152 1.52805 1.53401 1.55010 1.56220 Alpha virt. eigenvalues -- 1.56757 1.57693 1.59101 1.59461 1.60107 Alpha virt. eigenvalues -- 1.60621 1.60912 1.61402 1.62861 1.64275 Alpha virt. eigenvalues -- 1.66004 1.69168 1.70739 1.72733 1.73419 Alpha virt. eigenvalues -- 1.73614 1.74665 1.76500 1.79074 1.79835 Alpha virt. eigenvalues -- 1.80132 1.81424 1.83044 1.83700 1.85240 Alpha virt. eigenvalues -- 1.85834 1.86616 1.88020 1.88261 1.88596 Alpha virt. eigenvalues -- 1.89057 1.89900 1.90593 1.91038 1.92975 Alpha virt. eigenvalues -- 1.94504 1.94729 1.95595 1.96205 1.97508 Alpha virt. eigenvalues -- 1.97930 1.99585 1.99712 2.00370 2.01169 Alpha virt. eigenvalues -- 2.02067 2.02173 2.02556 2.03433 2.04659 Alpha virt. eigenvalues -- 2.04828 2.05173 2.05919 2.06367 2.07412 Alpha virt. eigenvalues -- 2.08296 2.09008 2.09474 2.10374 2.11492 Alpha virt. eigenvalues -- 2.12318 2.13883 2.14659 2.14944 2.16360 Alpha virt. eigenvalues -- 2.17831 2.18404 2.19186 2.19643 2.20106 Alpha virt. eigenvalues -- 2.21658 2.22987 2.23550 2.25466 2.25770 Alpha virt. eigenvalues -- 2.27516 2.27926 2.29159 2.30594 2.31924 Alpha virt. eigenvalues -- 2.33416 2.34462 2.35281 2.35863 2.36103 Alpha virt. eigenvalues -- 2.36861 2.37861 2.38136 2.38187 2.40376 Alpha virt. eigenvalues -- 2.41565 2.43614 2.43959 2.45152 2.46129 Alpha virt. eigenvalues -- 2.46882 2.47567 2.48339 2.48953 2.49519 Alpha virt. eigenvalues -- 2.50441 2.52324 2.53008 2.53452 2.55038 Alpha virt. eigenvalues -- 2.55526 2.56309 2.56946 2.57574 2.57804 Alpha virt. eigenvalues -- 2.58463 2.61023 2.61475 2.61911 2.64148 Alpha virt. eigenvalues -- 2.64894 2.65815 2.66682 2.67165 2.67325 Alpha virt. eigenvalues -- 2.67822 2.68752 2.70050 2.70162 2.70625 Alpha virt. eigenvalues -- 2.71714 2.72164 2.73031 2.74708 2.75256 Alpha virt. eigenvalues -- 2.75490 2.76812 2.77969 2.78267 2.81409 Alpha virt. eigenvalues -- 2.82026 2.83695 2.84970 2.85674 2.87172 Alpha virt. eigenvalues -- 2.88497 2.91344 2.91561 2.92190 2.93580 Alpha virt. eigenvalues -- 2.94203 2.95278 2.97181 2.98104 3.00708 Alpha virt. eigenvalues -- 3.02853 3.04562 3.05302 3.10239 3.12115 Alpha virt. eigenvalues -- 3.13105 3.13416 3.14056 3.16882 3.18089 Alpha virt. eigenvalues -- 3.20314 3.23944 3.26243 3.27142 3.27831 Alpha virt. eigenvalues -- 3.33787 3.34706 3.35174 3.38083 3.44861 Alpha virt. eigenvalues -- 3.48060 3.49317 3.50727 3.53508 3.55607 Alpha virt. eigenvalues -- 3.57772 3.60412 3.61149 3.64712 3.68179 Alpha virt. eigenvalues -- 3.85735 3.92610 4.04380 4.09533 4.13058 Alpha virt. eigenvalues -- 4.14755 4.15833 4.19901 4.21340 4.23859 Alpha virt. eigenvalues -- 4.24180 4.25520 4.27767 4.30515 4.36102 Alpha virt. eigenvalues -- 4.39235 4.44369 4.45585 4.48038 4.50764 Alpha virt. eigenvalues -- 4.51117 4.52457 4.54895 4.62591 4.72383 Alpha virt. eigenvalues -- 4.77269 4.80003 4.85974 4.99690 5.22075 Alpha virt. eigenvalues -- 5.50439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.302945 -0.000008 0.000000 0.011014 -0.000216 0.000000 2 F -0.000008 9.088606 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.107179 0.000012 0.000007 -0.000080 4 O 0.011014 -0.000000 0.000012 8.164000 0.290325 -0.000016 5 H -0.000216 0.000000 0.000007 0.290325 0.322783 0.000282 6 N 0.000000 0.000000 -0.000080 -0.000016 0.000282 6.706932 7 N 0.000017 -0.000000 -0.000029 -0.022706 0.058825 -0.063839 8 N -0.000007 0.000000 -0.003891 -0.003661 -0.006413 -0.075104 9 N -0.083864 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 0.000360 -0.000453 0.465159 12 C 0.000000 -0.000000 0.005253 -0.000260 0.001000 0.516082 13 C 0.000420 0.000000 0.001865 -0.044635 -0.007246 0.004631 14 C -0.000335 -0.000014 -0.003340 0.254874 -0.026291 -0.000293 15 C -0.001360 0.002926 -0.058864 -0.051283 -0.003224 -0.000061 16 C 0.001921 -0.040843 0.001465 0.001284 0.000664 -0.000000 17 C 0.000545 0.280818 0.000061 0.001020 -0.000005 0.000000 18 C -0.000003 -0.039543 0.002297 -0.000023 -0.000001 -0.000000 19 C -0.000028 0.003741 -0.039008 -0.000024 -0.000002 0.000001 20 C -0.000176 0.000056 0.261580 0.001193 0.000086 -0.000003 21 C -0.068877 0.000001 0.002100 -0.040510 0.006086 0.000003 22 C 0.317457 0.000001 0.000002 -0.003001 0.000023 -0.000000 23 C 0.288713 0.000000 0.000000 0.000360 -0.000002 0.000000 24 C -0.072299 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 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-0.003674 0.000000 41 H -0.000008 -0.000124 0.000013 -0.003674 0.518713 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506696 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020278 43 1 S 0.000055 2 F -0.000000 3 F 0.000284 4 O 0.000199 5 H 0.000078 6 N -0.000133 7 N 0.000224 8 N -0.041440 9 N -0.000003 10 N 0.000000 11 C 0.000116 12 C 0.000954 13 C 0.387155 14 C -0.041468 15 C 0.005202 16 C -0.000074 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000072 21 C -0.003826 22 C -0.000067 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 -0.000014 34 H -0.000008 35 H -0.000000 36 H 0.000591 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020278 43 H 0.519674 Mulliken charges: 1 1 S 0.323377 2 F -0.295099 3 F -0.288766 4 O -0.569685 5 H 0.363652 6 N -0.488818 7 N -0.332892 8 N -0.264716 9 N -0.483921 10 N -0.487469 11 C 0.214141 12 C 0.272472 13 C -0.108954 14 C 0.313681 15 C -0.133248 16 C -0.148071 17 C 0.339490 18 C -0.175411 19 C -0.124685 20 C 0.339627 21 C -0.166527 22 C 0.094883 23 C -0.391009 24 C 0.260933 25 C 0.071183 26 C -0.154952 27 C -0.119142 28 C 0.053443 29 C -0.114648 30 C -0.144284 31 C 0.256000 32 H 0.172334 33 H 0.191520 34 H 0.171585 35 H 0.168376 36 H 0.198012 37 H 0.186583 38 H 0.140074 39 H 0.164659 40 H 0.165178 41 H 0.162099 42 H 0.176290 43 H 0.192705 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323377 2 F -0.295099 3 F -0.288766 4 O -0.206033 6 N -0.488818 7 N -0.332892 8 N -0.264716 9 N -0.483921 10 N -0.487469 11 C 0.386475 12 C 0.463992 13 C 0.260041 14 C 0.313681 15 C -0.133248 16 C 0.023514 17 C 0.339490 18 C -0.007035 19 C -0.124685 20 C 0.339627 21 C 0.031485 22 C 0.094883 23 C -0.204425 24 C 0.260933 25 C 0.071183 26 C -0.014878 27 C 0.045517 28 C 0.053443 29 C 0.050530 30 C 0.017814 31 C 0.256000 Electronic spatial extent (au): = 99989.5911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1137 Y= -4.3680 Z= -2.8625 Tot= 6.0802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.8345 YY= -238.5146 ZZ= -286.6478 XY= 24.3542 XZ= 30.2276 YZ= -65.8537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 69.8312 YY= -10.8490 ZZ= -58.9822 XY= 24.3542 XZ= 30.2276 YZ= -65.8537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -951.6724 YYY= -4701.6571 ZZZ= -6036.9346 XYY= -178.5073 XXY= -1179.1910 XXZ= -1086.7480 XZZ= -128.0457 YZZ= -2813.4771 YYZ= -2026.0138 XYZ= 278.4102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7399.5510 YYYY= -70194.4721 ZZZZ= -111835.2096 XXXY= -6753.1628 XXXZ= -3842.6537 YYYX= -6611.9171 YYYZ= -36506.4839 ZZZX= -2136.1221 ZZZY= -55815.1838 XXYY= -10544.4332 XXZZ= -12218.9916 YYZZ= -37662.5238 XXYZ= -8223.8489 YYXZ= 853.8287 ZZXY= -198.9883 N-N= 2.861955548371D+03 E-N=-9.830095903509D+03 KE= 1.741419464783D+03 In the race for quality, there is no finish line. -- David T. Kearns Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Mar 31 03:39:12 2023. Job cpu time: 1 days 18 hours 5 minutes 25.3 seconds. Elapsed time: 0 days 10 hours 32 minutes 7.1 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1